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Usage Report on [ Encyclopedia of Computational Chemistry ] for [ customer ] March 2007

This page provides you with information on what your users are accessing and how on Wiley InterScience. Please consult the user guide for definitions and technical details. The data is updated monthly and is also available in the MS-EXCEL format.

  • Full-text (total) for each article for March 2007
  • Full-text (total) for each article for 2007
  • Full-text (total) for each article to date for 2007
  • Usage activity for each article for March 2007
  • Usage activity for March 2007
  • Usage activity for 2007
  • Usage activity for January to March 2007
  • Usage activity to date for 2007
  • Full-text (total) for each article for January to March 2007
  • Usage activity for each article for March 2007
  • Usage activity for each article for January to March 2007


    • Full-text (total) for each article for March 2007

    ACES II 4
    AM1 0
    AMBER: A Program for Simulation of Biological and Organic Molecules 4
    Ab Initio 0
    Abelian Group 0
    Absolute Electronegativity 0
    Absolute Hardness (η) 0
    Absolute Softness (σ) 0
    Adiabatic Reaction 0
    Aggregate 0
    Agonist 0
    Agostic Interaction 0
    Algorithm 0
    Alignment 0
    All-atom Model 0
    Alternant or Alternating Hydrocarbon 0
    Anharmonic Molecular Force Fields 0
    Anomeric Effect 0
    Antagonist 0
    Antibonding Molecular Orbital 0
    Antisymmetry Principle 0
    Aqueous Interfaces 0
    Artificial Intelligence in Chemistry 0
    Atomic Charge 0
    Atomic Units 0
    Atoms in Molecules 15
    Aufbau Principle 0
    Autocorrelation 0
    Automerization 0
    Avoided Crossing 0
    BOVB 0
    Back-donation 0
    Backward Searching 0
    Basis Set Superposition Error (BSSE) 0
    Basis Sets: Correlation Consistent Sets 0
    Benchmark 0
    Benchmark Studies on Small Molecules 0
    Bent's Rule 0
    Bibliographic Database 0
    Bifurcation 0
    Binding Energy 0
    Bioactive Conformation 0
    Biodegradation: Expert Systems 0
    Biomembranes: Modeling 0
    Bit String (or Bit Vector) 0
    Bond Dissociation Energy (BDE) 0
    Bond Energy 0
    Bond Length 0
    Bond Orbital 0
    Bond Resonance Energy (BRE) 0
    Bond Stretch Isomers 0
    Bonding and Bonding Perturbation in Ion-molecule Interactions in the Gas Phase 0
    Born–Oppenheimer Approximation 0
    Boson 0
    Brillouin Theorem 0
    Brillouin–Wigner Expansions for Molecular Electronic Structure 0
    Brownian Dynamics 0
    Brueckner Doubles Method and its Application to Simple Systems 0
    C 0
    C++ 0
    CD-ROM 0
    CHARMM: The Energy Function and Its Parameterization 1
    COSMO and COSMO-RS 0
    Cambridge Structural Database 0
    Canonical Molecular Orbital 0
    Canonical Numbering and Constitutional Symmetry 0
    Carbenes: A Testing Ground for Electronic Structure Methods 0
    Carbocation Force Fields 0
    Carbocation Stabilities: Comparison of Theory and Experiment 0
    Carbohydrate Force Fields 0
    Carbohydrates 0
    Catalyst Design 0
    Cationic Transition Metal Arene Interactions 0
    Charge Distribution Calculations: Alternative Approaches 0
    Charge Flux 0
    Chemical Abstracts Service Information System 0
    Chemical Bond 0
    Chemical Engineering: Databases 1
    Chemical Engineering: Expert Systems 0
    Chemical Reaction Systems Model Reduction 0
    Chemical Safety Information Databases 0
    Chemometrics: Multivariate View on Chemical Problems 0
    Chirality 0
    Chromatography: Processing of Information 0
    Circular Dichroism: Electronic 0
    Circular Dichroism: Vibrational 0
    Classical Dynamics of Nonequilibrium Processes in Fluids 0
    Classical Trajectory Simulations: Final Conditions 0
    Classical Trajectory Simulations: Initial Conditions 0
    Closed Shell Molecular System 0
    Cluster Analysis 0
    Code 0
    Coherent Control of Molecular Dynamics 0
    Combinatorial Chemistry 0
    Combinatorial Libraries: Structure–Activity Analysis 0
    Combinatorics of Small Molecular Structures 0
    Combined Quantum Mechanical and Molecular Mechanical Potentials 12
    Combined Quantum Mechanics and Molecular Mechanics Approaches to Chemical and Biochemical Reactivity 0
    Comparative Molecular Field Analysis (CoMFA) 2
    Competitive Inhibitor 0
    Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) 0
    Compound Selection 0
    Computational Prediction of Intestinal Absorption 0
    Computer Graphics 0
    Computer Graphics and Molecular Modeling 0
    Concerted Reaction 0
    Condensed-phase Electronic Systems: Path Integral Simulations 0
    Configuration 0
    Configuration Interaction 0
    Configuration Interaction: Corrections for Size-Consistency 0
    Configuration Interaction: PCI-X and Applications 0
    Configuration Interaction: Semiempirical Calculations 0
    Configuration State Function 0
    Conformational Analysis 0
    Conformational Analysis: 1 0
    Conformational Analysis: 2 0
    Conformational Analysis: 3 0
    Conformational Analysis: Homotopy 0
    Conformational Flexibility in 3D Structure Searching 0
    Conformational Sampling 0
    Conformational Search: Linear Chains 0
    Conformational Search: Medium-sized Molecules 0
    Conformational Search: Proteins 0
    Conjugation 0
    Conservation of Orbital SymmetryConservation of Orbital Symmetry 0
    Continuum Models 0
    Continuum Solvation 0
    Control of Microworld Chemical and Physical Processes 0
    Coordination Number 0
    Core–Valence Correlation Effects 0
    Correlation Corrections for the Band Structure of Periodic Polymers 0
    Correlation Diagram 0
    Correlation Time 0
    Coulomb Repulsion 0
    Coupled-cluster Theory 0
    Covalent Bond 0
    Crystal Field 0
    Crystal Orbital Overlap Population (COOP) 0
    Crystal Structure Calculations: 1 0
    Crystal Structure Calculations: 2 0
    Cyclodextrins 0
    DNA Bases and Base Pairs: Ab Initio Calculations 0
    De Novo Design Systems 0
    De Novo Ligand Design 0
    Deductive Learning 0
    Degeneracy 0
    Delocalization 0
    Delocalization Energy (DE) 0
    Density Functional Applications 0
    Density Functional Theory (DFT), Hartree–Fock (HF), and the Self-consistent Field 6
    Density Functional Theory Applications to Transition Metal Problems 0
    Density Matrix 0
    Density of States (DOS) 0
    Design of Compounds for Physical Methods 0
    Diabatic Reaction 0
    Diffuse Functions 0
    Dipole Moment 0
    Diradicals 0
    Distance Geometry: Theory, Algorithms, and Chemical Applications 0
    Diversity of Chemical Libraries 0
    Divide and Conquer for Semiempirical MO Methods 0
    Docking 0
    Dopamine Agonists, Antagonists, and Reuptake Blockers 0
    Drug Design 0
    Dynamic Properties 0
    ECEPP: Empirical Conformational Energy Program for Peptides 1
    ESR Hyperfine Calculations 0
    Eigenvalues 0
    Electron Configuration 0
    Electron Correlation 0
    Electron Transfer Calculations 0
    Electron–Molecule Scattering 0
    Electronegativity and the Periodic Table 0
    Electronic Diabatic States: Definition, Computation, and Applications 0
    Electronic Laboratory Notebooks 0
    Electronic Publishing of Scientific Manuscripts 0
    Electronic State 0
    Electronic Structure of Metal and Mixed Nonstoichiometric Clusters 0
    Electronic Wavefunctions Analysis 10
    Electrostatic Catalysis 0
    Electrostatic Potential 0
    Electrostatic Potentials: Chemical Applications 0
    Energy Gradient 0
    Energy Minimization 0
    Enthalpies of Hydrogenation 0
    Entropy from Quantum Chemical Computations 0
    Environment of a Membrane Protein 0
    Environmental Chemistry: QSAR 0
    Environmental Information Databases 5
    Equations of Motion (EOM) Methods for Computing Electron Affinities 0
    Equilibrium Geometry 0
    Ewald Method 0
    Exact Models 0
    Exchange Repulsion 0
    Excited State 0
    Experimental Data: Evaluation and Quality Control 0
    Experimental Design 0
    Expert System 0
    Extended Hückel Theory 0
    Factual Database 0
    Factual Information Databases 0
    Fermi Hole 0
    Fermi Level 0
    Fermion 0
    Fingerprint Region 0
    Flops 0
    Fluxional Processes in Boranes and Carboranes 0
    Force Field 0
    Force Fields: A Brief Introduction 4
    Force Fields: A General Discussion 7
    Force Fields: CFF 0
    Force Fields: MM3 0
    Force Fields: MMFF94 0
    Fortran 0
    Forward Searching 0
    Four-Component Relativistic Electronic Structure Theory 0
    Fourier Transformation 0
    Franck–Condon Principle 0
    Free Energy Calculations 0
    Free Energy Calculations: Methods and Applications 2
    Free Energy Changes in Solution 0
    Free Energy Perturbation (FEP) 0
    Free Energy Perturbation Calculations 3
    Free Energy Simulations 0
    Free Radical 0
    Frontier Orbital 0
    Full-text Database 0
    Fuzzy Methods in Chemistry 0
    G2 Theory 0
    GROMOS Force Field 0
    Gaussian-type Orbital (GTO) 0
    Geminal Functional Theory 0
    Generalized Gradient Approximation Functionals 0
    Generalized Valence Bond (GVB) Method 0
    Genetic Algorithms: Introduction and Applications 0
    Genetic and Evolutionary Algorithms 0
    Geometry Optimization: 1 1
    Geometry Optimization: 2 0
    Gradient Norm 0
    Gradient Theory 2
    Graph 0
    Graph Theory 0
    Graph Theory in Chemistry 0
    Graphical User Interface (GUI) 0
    Green's Function Ionization Potentials in Semiempirical MO Theory 0
    Green's Functions and Propagators for Chemistry 0
    Ground State 0
    Group Theory 0
    Hückel Molecular Orbital (HMO) Theory 0
    Hückel's Rule 0
    Hadamard Transformation 0
    Half-electron Model 0
    Hamiltonian 0
    Hardware 0
    Harmonic Approximation 0
    Hash Coding 0
    Heat of Atomization 0
    Heat of Formation 0
    Heats of Formation 0
    Hessian Matrix 0
    Heterolytic Bond Cleavage 0
    High-throughput ‘Virtual’ Chemistry 0
    History of Computational Chemistry: A Personal View 0
    Homodesmotic Reaction 0
    Homolytic Bond Cleavage 0
    Hund's Rule 0
    Hybrid Methods 1
    Hybrid Orbital 0
    Hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) Methods 0
    Hybridization 0
    Hydrogen Bond 0
    Hydrogen Bonding: 1 0
    Hydrogen Bonding: 2 0
    Hydrogen Bonds: Semiempirical Methods 0
    Hydrophobic Effect 3
    Hydrophobicity 0
    Hyperconjugation 1
    Hypercoordination 0
    Hyperfine Coupling 0
    Hyperpolarizability (of nth Order) 0
    Hypervalency 0
    INDO/S 0
    Imaginary Frequency 0
    Inductive Effect 0
    Inductive Learning 0
    Information 0
    Infrared Data Correlations with Chemical Structure 0
    Infrared Spectra Interpretation by the Characteristic Frequency Approach 0
    Inhibitor 0
    Inhouse 0
    Inorganic Chemistry Databases 0
    Inorganic Compound Representation 1
    Inorganic Three-dimensional Structure Databases 2
    Instability of the Hartree–Fock Solution 0
    Integrals of Electron Repulsion 0
    Integrals: Overlap 0
    Integrating the Classical Equations of Motion 0
    Intensities of Infrared and Raman Bands 0
    Interfaces: Liquid–Solid 2
    Intermolecular Interactions by Perturbation Theory 0
    Internal Rotation 0
    Internet 0
    Internet-based Computational Chemistry Tools 0
    Intersystem Crossing 0
    Intranet 0
    Ionic Bond 0
    Ionization Potential 0
    Irreducible Representation 0
    Isodesmic Reaction 0
    Isoelectronic Isogyric Reactions 0
    Isolobal Relationships 0
    Isotopomers 0
    Jahn–Teller Effect 0
    Java 0
    JavaScript 0
    Kernel Projector Matrices: Application to Leu1-zervamicin 0
    Knowledge 0
    Knowledge Base 0
    Koopmans' Theorem 0
    Laboratory Information Management Systems (LIMS) 0
    Lanthanides and Actinides 7
    Least Motion Principle 0
    Lewis Structure 0
    Linear Combination of Atomic Orbitals (LCAO) 0
    Linear Free Energy Relationships (LFER) 0
    Linear Notation 0
    Linear Scaling Methods for Electronic Structure Calculations 0
    Local Area Network (LAN) 0
    Localized MOSCF Methods 0
    Localized Molecular Orbital (LMO) 0
    Locally Enhanced Sampling (LES) 0
    Logistic Function 0
    Møller–Plesset Perturbation Theory 0
    Möbius System 0
    MCSTEP - A Multiconfigurational-based Spin Adapted Electron Propagator Approach for Ionization Potentials and Electron Affinities 0
    MNDO 0
    MNDO/d 0
    MSINDO 0
    Machine Learning Techniques in Chemistry 0
    Macromolecular Structure Calculation and Refinement by Simulated Annealing: Methods and Applications 0
    Macromolecular Structures Determined using NMR Data 0
    Macroscopic Electrostatics: Calculation of Solvated Interactions and Macromolecular Titration 0
    Magnetic Circular Dichroism of π Systems 0
    Mapping 0
    Marcus Theory 0
    Markush Structure Searching in Patents 0
    Materials Properties 9
    Maximum Common Substructure 0
    Mesomeric Effect 0
    Messenger 0
    Meta-database 0
    Metal Cation–Nucleic Acids Interactions 0
    Metal Complexes 0
    Microscopic Reversibility 0
    Mixed Quantum–Classical Methods 0
    Molecular Complexes: Perturbations of Vibrational Spectra 0
    Molecular Docking and Structure-based Design 0
    Molecular Dynamics (MD) 0
    Molecular Dynamics and Hybrid Monte Carlo in Systems with Multiple Time Scales and Long-range Forces: Reference System Propagator Algorithms 2
    Molecular Dynamics: DNA 0
    Molecular Dynamics: Simulations of Nucleic Acids 0
    Molecular Dynamics: Studies of Lipid Bilayers 3
    Molecular Dynamics: Techniques and Applications to Proteins 0
    Molecular Magnetic Properties 0
    Molecular Mechanics (MM) 0
    Molecular Mechanics: Conjugated Systems 2
    Molecular Models: Visualization 7
    Molecular Orbital Theory 0
    Molecular Photoionization 0
    Molecular Superposition 8
    Molecular Surface and Volume 0
    Molecular Surfaces and Solubility 0
    Monte Carlo 0
    Monte Carlo Quantum Methods for Electronic Structure 2
    Monte Carlo Simulations for Complex Fluids 0
    Monte Carlo Simulations for Liquids 0
    Monte Carlo Simulations for Polymers 0
    Morse Potential 0
    Multi-center Bond 0
    Multi-configurational SCF (MC SCF) Method 0
    Multiphoton Excitation 0
    Multiplicity 0
    NMR Chemical Shift Computation: Ab Initio 0
    NMR Chemical Shift Computation: Structural Applications 0
    NMR Data Correlation with Chemical Structure 0
    NMR Refinement 0
    NMR Scalar Couplings and Molecular Interactions 0
    NMR of Transition Metal Compounds 0
    Natural Atomic Orbital (NAO) 0
    Natural Bond Orbital (NBO) 0
    Natural Bond Orbital Methods 4
    Natural Orbital 0
    Natural Orbitals 0
    Natural Transition Orbitals 0
    Negative Hyperconjugation 0
    Neural Networks in Chemistry 0
    Nodal Plane 0
    Nomenclature Searching 0
    Nomenclature: Automatic Generation and Conversion 0
    Nonadiabatic Derivative Couplings 0
    Nonclassical Structure 0
    Noncrossing Rule 0
    Normal Modes 0
    Normalization 0
    Nucleic Acid Conformation and Flexibility: Modeling Using Molecular Mechanics 0
    Nucleic Acid Force Fields 0
    Nucleic Acids: Qualitative Modeling 0
    Numerical Database 0
    Numerical Hartree–Fock Methods for Molecules 0
    OPLS Force Fields 0
    Object–Relational Database 0
    Object-oriented Database 0
    Object-oriented Programming 3
    Octanol/Water Partition Coefficients 0
    Octet Rule 0
    Online 0
    Online Databases in Chemistry 0
    Opioid Agonists and Antagonists 0
    Orbital 0
    Overlap Integral 0
    PL/I 0
    PM3 0
    PRDDO 0
    Pairing Theorem 0
    Parallel Processing 0
    Parallel Processing for Ab Initio Quantum Mechanical Methods 0
    Parameterization of Semiempirical MO Methods 0
    Pariser–Parr–Pople (PPP) Method 0
    Partial Least Squares Projections to Latent Structures (PLS) in Chemistry 0
    Particle Mesh Ewald Method 0
    Path Integral Methods 0
    Pauli Exclusion Principle 0
    Peierls Distortion 0
    Pericyclic Reaction 0
    Pericyclic Reactions: The Diels–Alder Reaction 2
    Perl 0
    Permeation of Lipid Membranes: Molecular Dynamics Simulations 0
    Pharmacophore 0
    Pharmacophore and Drug Discovery 0
    Phonon 0
    Photochemistry 0
    Photodissociation Dynamics 0
    Photon 0
    Platonic Polyhedra 0
    Poisson–Boltzmann Equation 0
    Poisson–Boltzmann Type Equations: Numerical Methods 7
    Polar Organometallic Chemistry 4
    Polarizability 0
    Polarization 0
    Polymer Brushes 3
    Polymers: Melts and Blends 0
    Polymers: Semiempirical Calculations 0
    Polymers: Structural Representation 1
    Population Analyses for Semiempirical Methods 8
    Potential Energy (Hyper)Surface (PES) 0
    Precursor 0
    Primary Structure 0
    Protein Data Bank (PDB): A Database of 3D Structural Information of Biological Macromolecules 0
    Protein Design Concepts 0
    Protein Folding and Optimization Algorithms 0
    Protein Force Fields 1
    Protein Modeling 0
    Protein Modeling: Folding « Unfolding Dynamics 0
    Protein Structure Prediction in 1D, 2D, and 3D 0
    Protein Structure and Stability: Database-derived Potentials and Prediction 0
    Protein–Ligand Interactions: Knowledge-Based Methods 0
    Protein–Nucleic Acid Interactions 2
    Proteins, Blue Copper: Electronic Spectra 0
    Proton Affinities 0
    Proton Transfers Involving Anions and Dianions 0
    Pseudospectral Methods in Ab Initio Quantum Chemistry 4
    Python 0
    QM/MM 0
    QSAR 0
    Quality Control, Data Analysis 0
    Quantitative Structure–Activity Relationships in Drug Design 0
    Quantitative Structure–Property Relationships (QSPR) 0
    Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials 0
    Quantum Mechanics/Molecular Mechanics (QM/MM) 0
    Quantum Number 0
    Quantum Rate Constant Calculations for Polyatomic Reactions 0
    Quantum Scattering Studies of Reactions 0
    RESPA 0
    Radiationless Transition 0
    Rates of Chemical Reactions 0
    Reaction Classification 0
    Reaction Databases 0
    Reaction Mechanisms in Heterocyclic Chemistry 0
    Reaction Path Following 0
    Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms 0
    Reactive Scattering of Polyatomic Molecules 0
    Recent Advances in Relativistic Density Functional Methods 0
    Reduced Representations 0
    Reduced Scaling Electron Correlation Methods 0
    Relational Database 0
    Relativistic Ab Initio Theory using the Regular Approximation 0
    Relativistic Effective Core Potential Techniques for Molecules Containing Very Heavy Atoms 0
    Relativistic Effects of the Superheavy Elements 0
    Relativistic Theory and Applications 0
    Renner Effect 0
    Resonance Hybrid 0
    Resonance Integral 0
    Retrieval 0
    Retrosynthetic Search 0
    Ring Perception 0
    Ring-strain Energy 0
    Rotational Barriers and Molecular Mechanics Corrections 0
    Rotational Barriers: Ab Initio Computations 0
    Rotational Barriers: Barrier Origins 0
    Rydberg Orbital 0
    SAM1 0
    SINDO1: Parameterization and Application 0
    Saddle Point 0
    Scaled Particle Theory 0
    Scaling Factor 0
    Schrödinger Equation 0
    Secondary Structure 0
    Secular Determinant 0
    Secular Equation 0
    Selection Rule 0
    Self-Consistent Hybrid Method: Theory and Applications to Ultrafast Electron Transfer Reactions in Condensed Phases 0
    Self-consistent Reaction Field Methods 0
    Self-consistent Reaction Field Methods: Cavities 0
    Semiempirical Methods: Integrals and Scaling 0
    Semiempirical Methods: Transition Metals 0
    Semiempirical Vibrational Frequencies (Including Scaling) 0
    Sequence 0
    Shape Analysis 0
    Silylenes 1
    Simulated Annealing 0
    Size-consistency 0
    Size-extensivity 0
    Slater Determinant 0
    Slater-type Atomic Orbital (STO) 0
    Software 0
    Solvation 1
    Solvation Energy 0
    Solvation: Carbohydrates 0
    Solvation: Modeling 2
    Spectroscopic Databases 0
    Spectroscopy: Applications 0
    Spectroscopy: Computational Methods 0
    Spherical Harmonic 0
    Spin Contamination 0
    Spin Density 0
    Spin Polarization 0
    Spin Projection 0
    Spin–Orbit Coupling 0
    Spin–Orbital 0
    Spin-coupled Theory 0
    Stable Eclipsed Conformations 0
    Standard Exchange Formats for Spectral Data 0
    Starting Material 0
    State to State Reactive Scattering 0
    Stationary Point 0
    Stationary State 0
    Statistical Adiabatic Channel Models 0
    Stereochemistry: Representation and Manipulation 0
    Strain Energy 0
    Strategy 0
    Structural Chemistry: Application of Mathematics 0
    Structural Similarity Measures for Database Searching 0
    Structure Databases 0
    Structure Determination by Computer-based Spectrum Interpretation 0
    Structure Generators 0
    Structure Representation 0
    Structure and Substructure Searching 0
    Structure–Activity Relationships in Modeling Nucleic Acid Ligand Interactions 0
    Substrate 0
    Substructure Searching 0
    Supercomputer 0
    Supercritical Fluids: Kinetics 0
    Supercritical Water and Aqueous Solutions: Molecular Simulation 0
    Superfamily Analysis: Understanding Protein Function from Structure and Sequence 0
    Superheavy Elements – Chemistry and Spectroscopy 0
    Supervised Learning 0
    Surface Chemical Bond 6
    Sweeteners 0
    Symmetric Group 0
    Symmetry Element 0
    Symmetry Operation 0
    Symmetry and Chirality: Continuous Measures 0
    Symmetry in Chemistry 0
    Symmetry in Hartree–Fock Theory 0
    Symmetry-derived Methods for Obtaining Graph Spectra 0
    Synchronous Reaction 0
    Synthesis Design 0
    Synthesis Tree 0
    Systematic and Random Search Methods for Finding Conformers of Molecules 0
    TURBOMOLE 0
    Target Structure 0
    Tautomeric Properties of Nucleic Acid Bases: Ab Initio Study 0
    Tcl, Tk 0
    Teaching Computational Chemistry 1
    Teaching Computational Chemistry to Undergraduate Students 0
    Tertiary Structure 0
    Textual Database 0
    The Calculation of Electric Field Gradients by ab initio Methods, and Their Relationship to Experimental Nuclear Quadrupole Coupling Constants 8
    The Current State of Electronic Publishing of Scientific Manuscripts 0
    The Empirical Valence Bond (EVB) Method 0
    Thermodynamic Integration (TI) 0
    Three-dimensional Structure Generation: Automation 0
    Three-dimensional Structure Searching 0
    Tight-Binding Density Functional Theory 0
    Time Correlation Functions 0
    Time-dependent Multiconfigurational Hartree Method 0
    Topological Indices 0
    Topological Methods in Chemical Structure and Bonding 0
    Topological Representation 0
    Topology 0
    Total Energy of a System 0
    Trajectory Simulations of Molecular Collisions: Classical Treatment 0
    Transition Metal Chemistry 0
    Transition Metals: Applications 0
    Transition State Theory 0
    Transition States in Organic Chemistry: Ab Initio 0
    Transition Structure Optimization Techniques 0
    Tree 0
    Tunneling Effect 0
    Uncertainty Principle (Heisenberg Principle) 0
    Unimolecular Reaction Dynamics 0
    Unit Cell 0
    Unitary Group 0
    United Atom Model 0
    Unsupervised Learning 0
    VBCI: A Valence Bond Configuration Interaction Method that Includes Dynamic Correlation 1
    Valence Bond (VB) Theory 0
    Valence Bond Curve Crossing Models 1
    Valence Bond Self-consistent Field (VBSCF) 0
    Valence Shell Electron Pair Repulsion (VSEPR) Theory 0
    Variational Principle 0
    Vibrational Energy Level Calculations 0
    Vibrational Spectra from Quasiclassical Direct Ab Initio Dynamics 0
    Vibronic Dynamics in Polyatomic Molecules 1
    Vibronic Interactions 0
    Virial Theorem 0
    Walsh Diagram 0
    Walsh's Rules 0
    Water Clusters 0
    Wave Packets 0
    Wave Vector 0
    Wavefunction 0
    Wavefunctions and Chemical Bonding: Interpretation 0
    Wavelet Transforms 0
    Woodward–Hoffmann Rules 0
    Workstation 0
    X-Ray Crystallographic Analysis and Semiempirical Computations 2
    Zeolites: Applications of Computational Methods 1
    Zero Differential Overlap (ZDO) Approximation 0
    Zero-point Vibrational Energy (ZPE or ZPVE) 0
    r12-Dependent Wavefunctions 0
    rms (Root Mean Square) 0
    van derWaals Interaction 0
    van derWaals Molecules 0
    Total 194


    Top

    Full-text (total) for each article for 2007

    January February March
    ACES II 0 0 4
    AM1 0 0 0
    AMBER: A Program for Simulation of Biological and Organic Molecules 6 0 4
    Ab Initio 0 0 0
    Abelian Group 0 0 0
    Absolute Electronegativity 0 0 0
    Absolute Hardness (η) 0 0 0
    Absolute Softness (σ) 0 0 0
    Adiabatic Reaction 0 0 0
    Aggregate 0 0 0
    Agonist 0 0 0
    Agostic Interaction 0 0 0
    Algorithm 0 0 0
    Alignment 0 0 0
    All-atom Model 0 0 0
    Alternant or Alternating Hydrocarbon 0 0 0
    Anharmonic Molecular Force Fields 0 0 0
    Anomeric Effect 0 0 0
    Antagonist 0 0 0
    Antibonding Molecular Orbital 0 0 0
    Antisymmetry Principle 0 0 0
    Aqueous Interfaces 0 0 0
    Artificial Intelligence in Chemistry 7 0 0
    Atomic Charge 0 0 0
    Atomic Units 0 0 0
    Atoms in Molecules 7 26 15
    Aufbau Principle 0 0 0
    Autocorrelation 0 0 0
    Automerization 0 0 0
    Avoided Crossing 0 0 0
    BOVB 0 0 0
    Back-donation 0 0 0
    Backward Searching 0 0 0
    Basis Set Superposition Error (BSSE) 0 0 0
    Basis Sets: Correlation Consistent Sets 6 0 0
    Benchmark 0 0 0
    Benchmark Studies on Small Molecules 3 0 0
    Bent's Rule 0 0 0
    Bibliographic Database 0 0 0
    Bifurcation 0 0 0
    Binding Energy 0 0 0
    Bioactive Conformation 0 0 0
    Biodegradation: Expert Systems 0 0 0
    Biomembranes: Modeling 2 0 0
    Bit String (or Bit Vector) 0 0 0
    Bond Dissociation Energy (BDE) 0 0 0
    Bond Energy 0 0 0
    Bond Length 0 0 0
    Bond Orbital 0 0 0
    Bond Resonance Energy (BRE) 0 0 0
    Bond Stretch Isomers 0 0 0
    Bonding and Bonding Perturbation in Ion-molecule Interactions in the Gas Phase 0 0 0
    Born–Oppenheimer Approximation 0 0 0
    Boson 0 0 0
    Brillouin Theorem 0 0 0
    Brillouin–Wigner Expansions for Molecular Electronic Structure 0 0 0
    Brownian Dynamics 0 0 0
    Brueckner Doubles Method and its Application to Simple Systems 0 0 0
    C 0 0 0
    C++ 0 0 0
    CD-ROM 0 0 0
    CHARMM: The Energy Function and Its Parameterization 4 0 1
    COSMO and COSMO-RS 0 0 0
    Cambridge Structural Database 2 2 0
    Canonical Molecular Orbital 0 0 0
    Canonical Numbering and Constitutional Symmetry 1 0 0
    Carbenes: A Testing Ground for Electronic Structure Methods 0 0 0
    Carbocation Force Fields 0 0 0
    Carbocation Stabilities: Comparison of Theory and Experiment 0 0 0
    Carbohydrate Force Fields 0 2 0
    Carbohydrates 0 1 0
    Catalyst Design 1 0 0
    Cationic Transition Metal Arene Interactions 0 0 0
    Charge Distribution Calculations: Alternative Approaches 0 0 0
    Charge Flux 0 0 0
    Chemical Abstracts Service Information System 1 1 0
    Chemical Bond 0 0 0
    Chemical Engineering: Databases 1 0 1
    Chemical Engineering: Expert Systems 0 0 0
    Chemical Reaction Systems Model Reduction 0 0 0
    Chemical Safety Information Databases 1 0 0
    Chemometrics: Multivariate View on Chemical Problems 3 2 0
    Chirality 0 0 0
    Chromatography: Processing of Information 0 0 0
    Circular Dichroism: Electronic 0 2 0
    Circular Dichroism: Vibrational 1 0 0
    Classical Dynamics of Nonequilibrium Processes in Fluids 0 0 0
    Classical Trajectory Simulations: Final Conditions 0 0 0
    Classical Trajectory Simulations: Initial Conditions 0 0 0
    Closed Shell Molecular System 0 0 0
    Cluster Analysis 0 0 0
    Code 0 0 0
    Coherent Control of Molecular Dynamics 0 0 0
    Combinatorial Chemistry 0 0 0
    Combinatorial Libraries: Structure–Activity Analysis 1 0 0
    Combinatorics of Small Molecular Structures 0 0 0
    Combined Quantum Mechanical and Molecular Mechanical Potentials 0 4 12
    Combined Quantum Mechanics and Molecular Mechanics Approaches to Chemical and Biochemical Reactivity 0 0 0
    Comparative Molecular Field Analysis (CoMFA) 0 4 2
    Competitive Inhibitor 0 0 0
    Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) 0 0 0
    Compound Selection 0 0 0
    Computational Prediction of Intestinal Absorption 1 0 0
    Computer Graphics 0 0 0
    Computer Graphics and Molecular Modeling 0 0 0
    Concerted Reaction 0 0 0
    Condensed-phase Electronic Systems: Path Integral Simulations 0 0 0
    Configuration 0 0 0
    Configuration Interaction 3 0 0
    Configuration Interaction: Corrections for Size-Consistency 3 0 0
    Configuration Interaction: PCI-X and Applications 0 0 0
    Configuration Interaction: Semiempirical Calculations 0 0 0
    Configuration State Function 0 0 0
    Conformational Analysis 0 0 0
    Conformational Analysis: 1 0 0 0
    Conformational Analysis: 2 0 0 0
    Conformational Analysis: 3 0 0 0
    Conformational Analysis: Homotopy 0 0 0
    Conformational Flexibility in 3D Structure Searching 0 0 0
    Conformational Sampling 0 0 0
    Conformational Search: Linear Chains 0 0 0
    Conformational Search: Medium-sized Molecules 0 0 0
    Conformational Search: Proteins 1 0 0
    Conjugation 0 0 0
    Conservation of Orbital SymmetryConservation of Orbital Symmetry 0 0 0
    Continuum Models 0 0 0
    Continuum Solvation 0 0 0
    Control of Microworld Chemical and Physical Processes 0 0 0
    Coordination Number 0 0 0
    Core–Valence Correlation Effects 0 0 0
    Correlation Corrections for the Band Structure of Periodic Polymers 0 0 0
    Correlation Diagram 0 0 0
    Correlation Time 0 0 0
    Coulomb Repulsion 0 0 0
    Coupled-cluster Theory 0 1 0
    Covalent Bond 0 0 0
    Crystal Field 0 0 0
    Crystal Orbital Overlap Population (COOP) 0 0 0
    Crystal Structure Calculations: 1 0 0 0
    Crystal Structure Calculations: 2 0 0 0
    Cyclodextrins 0 1 0
    DNA Bases and Base Pairs: Ab Initio Calculations 1 0 0
    De Novo Design Systems 0 0 0
    De Novo Ligand Design 0 0 0
    Deductive Learning 0 0 0
    Degeneracy 0 0 0
    Delocalization 0 0 0
    Delocalization Energy (DE) 0 0 0
    Density Functional Applications 0 0 0
    Density Functional Theory (DFT), Hartree–Fock (HF), and the Self-consistent Field 1 0 6
    Density Functional Theory Applications to Transition Metal Problems 0 1 0
    Density Matrix 0 0 0
    Density of States (DOS) 0 0 0
    Design of Compounds for Physical Methods 0 0 0
    Diabatic Reaction 0 0 0
    Diffuse Functions 0 0 0
    Dipole Moment 0 0 0
    Diradicals 0 0 0
    Distance Geometry: Theory, Algorithms, and Chemical Applications 0 0 0
    Diversity of Chemical Libraries 0 0 0
    Divide and Conquer for Semiempirical MO Methods 0 0 0
    Docking 0 0 0
    Dopamine Agonists, Antagonists, and Reuptake Blockers 0 0 0
    Drug Design 10 0 0
    Dynamic Properties 0 0 0
    ECEPP: Empirical Conformational Energy Program for Peptides 0 0 1
    ESR Hyperfine Calculations 0 0 0
    Eigenvalues 0 0 0
    Electron Configuration 0 0 0
    Electron Correlation 0 0 0
    Electron Transfer Calculations 0 2 0
    Electron–Molecule Scattering 0 0 0
    Electronegativity and the Periodic Table 0 0 0
    Electronic Diabatic States: Definition, Computation, and Applications 0 0 0
    Electronic Laboratory Notebooks 0 0 0
    Electronic Publishing of Scientific Manuscripts 0 0 0
    Electronic State 0 0 0
    Electronic Structure of Metal and Mixed Nonstoichiometric Clusters 0 0 0
    Electronic Wavefunctions Analysis 0 0 10
    Electrostatic Catalysis 0 0 0
    Electrostatic Potential 0 0 0
    Electrostatic Potentials: Chemical Applications 0 0 0
    Energy Gradient 0 0 0
    Energy Minimization 0 0 0
    Enthalpies of Hydrogenation 0 0 0
    Entropy from Quantum Chemical Computations 0 0 0
    Environment of a Membrane Protein 0 0 0
    Environmental Chemistry: QSAR 1 0 0
    Environmental Information Databases 2 0 5
    Equations of Motion (EOM) Methods for Computing Electron Affinities 0 0 0
    Equilibrium Geometry 0 0 0
    Ewald Method 0 0 0
    Exact Models 0 1 0
    Exchange Repulsion 0 0 0
    Excited State 0 0 0
    Experimental Data: Evaluation and Quality Control 0 0 0
    Experimental Design 0 0 0
    Expert System 0 0 0
    Extended Hückel Theory 0 0 0
    Factual Database 0 0 0
    Factual Information Databases 1 0 0
    Fermi Hole 0 0 0
    Fermi Level 0 0 0
    Fermion 0 0 0
    Fingerprint Region 0 0 0
    Flops 0 0 0
    Fluxional Processes in Boranes and Carboranes 0 0 0
    Force Field 0 0 0
    Force Fields: A Brief Introduction 0 2 4
    Force Fields: A General Discussion 0 0 7
    Force Fields: CFF 0 0 0
    Force Fields: MM3 0 0 0
    Force Fields: MMFF94 0 0 0
    Fortran 0 0 0
    Forward Searching 0 0 0
    Four-Component Relativistic Electronic Structure Theory 0 0 0
    Fourier Transformation 0 0 0
    Franck–Condon Principle 0 0 0
    Free Energy Calculations 0 0 0
    Free Energy Calculations: Methods and Applications 0 0 2
    Free Energy Changes in Solution 0 0 0
    Free Energy Perturbation (FEP) 0 0 0
    Free Energy Perturbation Calculations 0 0 3
    Free Energy Simulations 0 0 0
    Free Radical 0 0 0
    Frontier Orbital 0 0 0
    Full-text Database 0 0 0
    Fuzzy Methods in Chemistry 0 0 0
    G2 Theory 0 0 0
    GROMOS Force Field 0 0 0
    Gaussian-type Orbital (GTO) 0 0 0
    Geminal Functional Theory 0 0 0
    Generalized Gradient Approximation Functionals 1 0 0
    Generalized Valence Bond (GVB) Method 0 0 0
    Genetic Algorithms: Introduction and Applications 3 0 0
    Genetic and Evolutionary Algorithms 1 3 0
    Geometry Optimization: 1 0 0 1
    Geometry Optimization: 2 0 0 0
    Gradient Norm 0 0 0
    Gradient Theory 0 0 2
    Graph 0 0 0
    Graph Theory 0 0 0
    Graph Theory in Chemistry 4 0 0
    Graphical User Interface (GUI) 0 0 0
    Green's Function Ionization Potentials in Semiempirical MO Theory 0 0 0
    Green's Functions and Propagators for Chemistry 0 0 0
    Ground State 0 0 0
    Group Theory 0 0 0
    Hückel Molecular Orbital (HMO) Theory 0 0 0
    Hückel's Rule 0 0 0
    Hadamard Transformation 0 0 0
    Half-electron Model 0 0 0
    Hamiltonian 0 0 0
    Hardware 0 0 0
    Harmonic Approximation 0 0 0
    Hash Coding 0 0 0
    Heat of Atomization 0 0 0
    Heat of Formation 0 0 0
    Heats of Formation 0 3 0
    Hessian Matrix 0 0 0
    Heterolytic Bond Cleavage 0 0 0
    High-throughput ‘Virtual’ Chemistry 0 0 0
    History of Computational Chemistry: A Personal View 0 0 0
    Homodesmotic Reaction 0 0 0
    Homolytic Bond Cleavage 0 0 0
    Hund's Rule 0 0 0
    Hybrid Methods 1 0 1
    Hybrid Orbital 0 0 0
    Hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) Methods 0 0 0
    Hybridization 0 0 0
    Hydrogen Bond 0 0 0
    Hydrogen Bonding: 1 0 0 0
    Hydrogen Bonding: 2 0 0 0
    Hydrogen Bonds: Semiempirical Methods 0 0 0
    Hydrophobic Effect 0 0 3
    Hydrophobicity 0 0 0
    Hyperconjugation 0 0 1
    Hypercoordination 0 0 0
    Hyperfine Coupling 0 0 0
    Hyperpolarizability (of nth Order) 0 0 0
    Hypervalency 0 0 0
    INDO/S 0 0 0
    Imaginary Frequency 0 0 0
    Inductive Effect 0 0 0
    Inductive Learning 0 0 0
    Information 0 0 0
    Infrared Data Correlations with Chemical Structure 0 0 0
    Infrared Spectra Interpretation by the Characteristic Frequency Approach 0 1 0
    Inhibitor 0 0 0
    Inhouse 0 0 0
    Inorganic Chemistry Databases 1 0 0
    Inorganic Compound Representation 0 0 1
    Inorganic Three-dimensional Structure Databases 0 0 2
    Instability of the Hartree–Fock Solution 0 0 0
    Integrals of Electron Repulsion 2 0 0
    Integrals: Overlap 0 3 0
    Integrating the Classical Equations of Motion 0 0 0
    Intensities of Infrared and Raman Bands 0 2 0
    Interfaces: Liquid–Solid 0 0 2
    Intermolecular Interactions by Perturbation Theory 0 0 0
    Internal Rotation 0 0 0
    Internet 0 0 0
    Internet-based Computational Chemistry Tools 0 0 0
    Intersystem Crossing 0 0 0
    Intranet 0 0 0
    Ionic Bond 0 0 0
    Ionization Potential 0 0 0
    Irreducible Representation 0 0 0
    Isodesmic Reaction 0 0 0
    Isoelectronic Isogyric Reactions 0 0 0
    Isolobal Relationships 0 0 0
    Isotopomers 0 0 0
    Jahn–Teller Effect 0 0 0
    Java 0 0 0
    JavaScript 0 0 0
    Kernel Projector Matrices: Application to Leu1-zervamicin 0 0 0
    Knowledge 0 0 0
    Knowledge Base 0 0 0
    Koopmans' Theorem 0 0 0
    Laboratory Information Management Systems (LIMS) 0 0 0
    Lanthanides and Actinides 0 0 7
    Least Motion Principle 0 0 0
    Lewis Structure 0 0 0
    Linear Combination of Atomic Orbitals (LCAO) 0 0 0
    Linear Free Energy Relationships (LFER) 1 0 0
    Linear Notation 0 0 0
    Linear Scaling Methods for Electronic Structure Calculations 1 0 0
    Local Area Network (LAN) 0 0 0
    Localized MOSCF Methods 0 0 0
    Localized Molecular Orbital (LMO) 0 0 0
    Locally Enhanced Sampling (LES) 0 0 0
    Logistic Function 0 0 0
    Møller–Plesset Perturbation Theory 3 0 0
    Möbius System 0 0 0
    MCSTEP - A Multiconfigurational-based Spin Adapted Electron Propagator Approach for Ionization Potentials and Electron Affinities 0 7 0
    MNDO 0 0 0
    MNDO/d 0 0 0
    MSINDO 0 0 0
    Machine Learning Techniques in Chemistry 0 0 0
    Macromolecular Structure Calculation and Refinement by Simulated Annealing: Methods and Applications 0 0 0
    Macromolecular Structures Determined using NMR Data 0 0 0
    Macroscopic Electrostatics: Calculation of Solvated Interactions and Macromolecular Titration 2 0 0
    Magnetic Circular Dichroism of π Systems 0 0 0
    Mapping 0 0 0
    Marcus Theory 0 0 0
    Markush Structure Searching in Patents 0 0 0
    Materials Properties 1 2 9
    Maximum Common Substructure 0 0 0
    Mesomeric Effect 0 0 0
    Messenger 0 0 0
    Meta-database 0 0 0
    Metal Cation–Nucleic Acids Interactions 0 0 0
    Metal Complexes 0 0 0
    Microscopic Reversibility 0 0 0
    Mixed Quantum–Classical Methods 0 0 0
    Molecular Complexes: Perturbations of Vibrational Spectra 0 0 0
    Molecular Docking and Structure-based Design 0 0 0
    Molecular Dynamics (MD) 0 0 0
    Molecular Dynamics and Hybrid Monte Carlo in Systems with Multiple Time Scales and Long-range Forces: Reference System Propagator Algorithms 0 0 2
    Molecular Dynamics: DNA 0 0 0
    Molecular Dynamics: Simulations of Nucleic Acids 0 0 0
    Molecular Dynamics: Studies of Lipid Bilayers 0 0 3
    Molecular Dynamics: Techniques and Applications to Proteins 2 0 0
    Molecular Magnetic Properties 0 0 0
    Molecular Mechanics (MM) 0 0 0
    Molecular Mechanics: Conjugated Systems 0 0 2
    Molecular Models: Visualization 0 0 7
    Molecular Orbital Theory 0 0 0
    Molecular Photoionization 0 0 0
    Molecular Superposition 3 2 8
    Molecular Surface and Volume 1 0 0
    Molecular Surfaces and Solubility 0 3 0
    Monte Carlo 0 0 0
    Monte Carlo Quantum Methods for Electronic Structure 0 0 2
    Monte Carlo Simulations for Complex Fluids 0 0 0
    Monte Carlo Simulations for Liquids 0 0 0
    Monte Carlo Simulations for Polymers 0 0 0
    Morse Potential 0 0 0
    Multi-center Bond 0 0 0
    Multi-configurational SCF (MC SCF) Method 0 0 0
    Multiphoton Excitation 0 2 0
    Multiplicity 0 0 0
    NMR Chemical Shift Computation: Ab Initio 0 0 0
    NMR Chemical Shift Computation: Structural Applications 0 0 0
    NMR Data Correlation with Chemical Structure 0 3 0
    NMR Refinement 0 0 0
    NMR Scalar Couplings and Molecular Interactions 0 0 0
    NMR of Transition Metal Compounds 0 0 0
    Natural Atomic Orbital (NAO) 0 0 0
    Natural Bond Orbital (NBO) 0 0 0
    Natural Bond Orbital Methods 0 5 4
    Natural Orbital 0 0 0
    Natural Orbitals 0 0 0
    Natural Transition Orbitals 0 0 0
    Negative Hyperconjugation 0 0 0
    Neural Networks in Chemistry 4 0 0
    Nodal Plane 0 0 0
    Nomenclature Searching 0 0 0
    Nomenclature: Automatic Generation and Conversion 0 0 0
    Nonadiabatic Derivative Couplings 0 0 0
    Nonclassical Structure 0 0 0
    Noncrossing Rule 0 0 0
    Normal Modes 0 0 0
    Normalization 0 0 0
    Nucleic Acid Conformation and Flexibility: Modeling Using Molecular Mechanics 0 0 0
    Nucleic Acid Force Fields 0 0 0
    Nucleic Acids: Qualitative Modeling 0 0 0
    Numerical Database 0 0 0
    Numerical Hartree–Fock Methods for Molecules 0 0 0
    OPLS Force Fields 0 0 0
    Object–Relational Database 0 0 0
    Object-oriented Database 0 0 0
    Object-oriented Programming 0 0 3
    Octanol/Water Partition Coefficients 1 0 0
    Octet Rule 0 0 0
    Online 0 0 0
    Online Databases in Chemistry 2 2 0
    Opioid Agonists and Antagonists 0 0 0
    Orbital 0 0 0
    Overlap Integral 0 0 0
    PL/I 0 0 0
    PM3 0 0 0
    PRDDO 0 0 0
    Pairing Theorem 0 0 0
    Parallel Processing 0 0 0
    Parallel Processing for Ab Initio Quantum Mechanical Methods 0 5 0
    Parameterization of Semiempirical MO Methods 0 0 0
    Pariser–Parr–Pople (PPP) Method 0 0 0
    Partial Least Squares Projections to Latent Structures (PLS) in Chemistry 0 0 0
    Particle Mesh Ewald Method 0 0 0
    Path Integral Methods 0 0 0
    Pauli Exclusion Principle 0 0 0
    Peierls Distortion 0 0 0
    Pericyclic Reaction 0 0 0
    Pericyclic Reactions: The Diels–Alder Reaction 0 0 2
    Perl 0 0 0
    Permeation of Lipid Membranes: Molecular Dynamics Simulations 0 0 0
    Pharmacophore 0 0 0
    Pharmacophore and Drug Discovery 9 0 0
    Phonon 0 0 0
    Photochemistry 0 0 0
    Photodissociation Dynamics 0 0 0
    Photon 0 0 0
    Platonic Polyhedra 0 0 0
    Poisson–Boltzmann Equation 0 0 0
    Poisson–Boltzmann Type Equations: Numerical Methods 0 11 7
    Polar Organometallic Chemistry 0 0 4
    Polarizability 0 0 0
    Polarization 0 0 0
    Polymer Brushes 0 3 3
    Polymers: Melts and Blends 0 3 0
    Polymers: Semiempirical Calculations 0 1 0
    Polymers: Structural Representation 1 0 1
    Population Analyses for Semiempirical Methods 0 0 8
    Potential Energy (Hyper)Surface (PES) 0 0 0
    Precursor 0 0 0
    Primary Structure 0 0 0
    Protein Data Bank (PDB): A Database of 3D Structural Information of Biological Macromolecules 0 0 0
    Protein Design Concepts 0 0 0
    Protein Folding and Optimization Algorithms 0 0 0
    Protein Force Fields 1 0 1
    Protein Modeling 0 0 0
    Protein Modeling: Folding « Unfolding Dynamics 0 0 0
    Protein Structure Prediction in 1D, 2D, and 3D 0 0 0
    Protein Structure and Stability: Database-derived Potentials and Prediction 0 0 0
    Protein–Ligand Interactions: Knowledge-Based Methods 0 0 0
    Protein–Nucleic Acid Interactions 0 0 2
    Proteins, Blue Copper: Electronic Spectra 0 0 0
    Proton Affinities 0 0 0
    Proton Transfers Involving Anions and Dianions 0 0 0
    Pseudospectral Methods in Ab Initio Quantum Chemistry 0 0 4
    Python 0 0 0
    QM/MM 0 0 0
    QSAR 0 0 0
    Quality Control, Data Analysis 0 0 0
    Quantitative Structure–Activity Relationships in Drug Design 26 34 0
    Quantitative Structure–Property Relationships (QSPR) 15 2 0
    Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials 0 0 0
    Quantum Mechanics/Molecular Mechanics (QM/MM) 0 0 0
    Quantum Number 0 0 0
    Quantum Rate Constant Calculations for Polyatomic Reactions 0 0 0
    Quantum Scattering Studies of Reactions 0 0 0
    RESPA 0 0 0
    Radiationless Transition 0 0 0
    Rates of Chemical Reactions 0 0 0
    Reaction Classification 0 0 0
    Reaction Databases 2 0 0
    Reaction Mechanisms in Heterocyclic Chemistry 0 0 0
    Reaction Path Following 0 0 0
    Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms 0 0 0
    Reactive Scattering of Polyatomic Molecules 0 0 0
    Recent Advances in Relativistic Density Functional Methods 0 0 0
    Reduced Representations 0 0 0
    Reduced Scaling Electron Correlation Methods 2 0 0
    Relational Database 0 0 0
    Relativistic Ab Initio Theory using the Regular Approximation 0 0 0
    Relativistic Effective Core Potential Techniques for Molecules Containing Very Heavy Atoms 0 0 0
    Relativistic Effects of the Superheavy Elements 0 0 0
    Relativistic Theory and Applications 1 2 0
    Renner Effect 0 0 0
    Resonance Hybrid 0 0 0
    Resonance Integral 0 0 0
    Retrieval 0 0 0
    Retrosynthetic Search 0 0 0
    Ring Perception 0 0 0
    Ring-strain Energy 0 0 0
    Rotational Barriers and Molecular Mechanics Corrections 0 0 0
    Rotational Barriers: Ab Initio Computations 0 0 0
    Rotational Barriers: Barrier Origins 0 0 0
    Rydberg Orbital 0 0 0
    SAM1 0 0 0
    SINDO1: Parameterization and Application 0 0 0
    Saddle Point 0 0 0
    Scaled Particle Theory 0 0 0
    Scaling Factor 0 0 0
    Schrödinger Equation 0 0 0
    Secondary Structure 0 0 0
    Secular Determinant 0 0 0
    Secular Equation 0 0 0
    Selection Rule 0 0 0
    Self-Consistent Hybrid Method: Theory and Applications to Ultrafast Electron Transfer Reactions in Condensed Phases 0 0 0
    Self-consistent Reaction Field Methods 4 0 0
    Self-consistent Reaction Field Methods: Cavities 0 0 0
    Semiempirical Methods: Integrals and Scaling 0 0 0
    Semiempirical Methods: Transition Metals 0 0 0
    Semiempirical Vibrational Frequencies (Including Scaling) 0 0 0
    Sequence 0 0 0
    Shape Analysis 0 0 0
    Silylenes 0 0 1
    Simulated Annealing 0 0 0
    Size-consistency 0 0 0
    Size-extensivity 0 0 0
    Slater Determinant 0 0 0
    Slater-type Atomic Orbital (STO) 0 0 0
    Software 0 0 0
    Solvation 0 0 1
    Solvation Energy 0 0 0
    Solvation: Carbohydrates 2 0 0
    Solvation: Modeling 1 3 2
    Spectroscopic Databases 1 0 0
    Spectroscopy: Applications 0 3 0
    Spectroscopy: Computational Methods 0 2 0
    Spherical Harmonic 0 0 0
    Spin Contamination 0 1 0
    Spin Density 0 0 0
    Spin Polarization 0 0 0
    Spin Projection 0 0 0
    Spin–Orbit Coupling 0 0 0
    Spin–Orbital 0 0 0
    Spin-coupled Theory 0 0 0
    Stable Eclipsed Conformations 0 0 0
    Standard Exchange Formats for Spectral Data 0 0 0
    Starting Material 0 0 0
    State to State Reactive Scattering 0 0 0
    Stationary Point 0 0 0
    Stationary State 0 0 0
    Statistical Adiabatic Channel Models 0 0 0
    Stereochemistry: Representation and Manipulation 0 0 0
    Strain Energy 0 0 0
    Strategy 0 0 0
    Structural Chemistry: Application of Mathematics 0 2 0
    Structural Similarity Measures for Database Searching 1 0 0
    Structure Databases 1 0 0
    Structure Determination by Computer-based Spectrum Interpretation 0 0 0
    Structure Generators 0 0 0
    Structure Representation 0 0 0
    Structure and Substructure Searching 0 0 0
    Structure–Activity Relationships in Modeling Nucleic Acid Ligand Interactions 0 0 0
    Substrate 0 0 0
    Substructure Searching 0 0 0
    Supercomputer 0 0 0
    Supercritical Fluids: Kinetics 0 0 0
    Supercritical Water and Aqueous Solutions: Molecular Simulation 0 0 0
    Superfamily Analysis: Understanding Protein Function from Structure and Sequence 0 0 0
    Superheavy Elements – Chemistry and Spectroscopy 0 2 0
    Supervised Learning 0 0 0
    Surface Chemical Bond 0 0 6
    Sweeteners 0 0 0
    Symmetric Group 0 0 0
    Symmetry Element 0 0 0
    Symmetry Operation 0 0 0
    Symmetry and Chirality: Continuous Measures 0 0 0
    Symmetry in Chemistry 0 0 0
    Symmetry in Hartree–Fock Theory 0 0 0
    Symmetry-derived Methods for Obtaining Graph Spectra 0 0 0
    Synchronous Reaction 0 0 0
    Synthesis Design 0 0 0
    Synthesis Tree 0 0 0
    Systematic and Random Search Methods for Finding Conformers of Molecules 0 0 0
    TURBOMOLE 0 0 0
    Target Structure 0 0 0
    Tautomeric Properties of Nucleic Acid Bases: Ab Initio Study 0 0 0
    Tcl, Tk 0 0 0
    Teaching Computational Chemistry 5 0 1
    Teaching Computational Chemistry to Undergraduate Students 0 0 0
    Tertiary Structure 0 0 0
    Textual Database 0 0 0
    The Calculation of Electric Field Gradients by ab initio Methods, and Their Relationship to Experimental Nuclear Quadrupole Coupling Constants 0 0 8
    The Current State of Electronic Publishing of Scientific Manuscripts 0 0 0
    The Empirical Valence Bond (EVB) Method 0 0 0
    Thermodynamic Integration (TI) 0 0 0
    Three-dimensional Structure Generation: Automation 1 0 0
    Three-dimensional Structure Searching 2 1 0
    Tight-Binding Density Functional Theory 0 0 0
    Time Correlation Functions 0 0 0
    Time-dependent Multiconfigurational Hartree Method 0 0 0
    Topological Indices 9 0 0
    Topological Methods in Chemical Structure and Bonding 1 0 0
    Topological Representation 0 0 0
    Topology 0 0 0
    Total Energy of a System 0 0 0
    Trajectory Simulations of Molecular Collisions: Classical Treatment 0 0 0
    Transition Metal Chemistry 0 11 0
    Transition Metals: Applications 0 8 0
    Transition State Theory 0 2 0
    Transition States in Organic Chemistry: Ab Initio 1 8 0
    Transition Structure Optimization Techniques 1 5 0
    Tree 0 0 0
    Tunneling Effect 0 0 0
    Uncertainty Principle (Heisenberg Principle) 0 0 0
    Unimolecular Reaction Dynamics 0 0 0
    Unit Cell 0 0 0
    Unitary Group 0 0 0
    United Atom Model 0 0 0
    Unsupervised Learning 0 0 0
    VBCI: A Valence Bond Configuration Interaction Method that Includes Dynamic Correlation 0 0 1
    Valence Bond (VB) Theory 0 0 0
    Valence Bond Curve Crossing Models 0 2 1
    Valence Bond Self-consistent Field (VBSCF) 0 0 0
    Valence Shell Electron Pair Repulsion (VSEPR) Theory 0 0 0
    Variational Principle 0 0 0
    Vibrational Energy Level Calculations 0 0 0
    Vibrational Spectra from Quasiclassical Direct Ab Initio Dynamics 0 0 0
    Vibronic Dynamics in Polyatomic Molecules 0 0 1
    Vibronic Interactions 0 0 0
    Virial Theorem 0 0 0
    Walsh Diagram 0 0 0
    Walsh's Rules 0 0 0
    Water Clusters 0 9 0
    Wave Packets 0 0 0
    Wave Vector 0 0 0
    Wavefunction 0 0 0
    Wavefunctions and Chemical Bonding: Interpretation 0 0 0
    Wavelet Transforms 0 0 0
    Woodward–Hoffmann Rules 0 0 0
    Workstation 0 0 0
    X-Ray Crystallographic Analysis and Semiempirical Computations 0 3 2
    Zeolites: Applications of Computational Methods 0 0 1
    Zero Differential Overlap (ZDO) Approximation 0 0 0
    Zero-point Vibrational Energy (ZPE or ZPVE) 0 0 0
    r12-Dependent Wavefunctions 6 0 0
    rms (Root Mean Square) 0 0 0
    van derWaals Interaction 0 0 0
    van derWaals Molecules 0 0 0
    Total 198 213 194


    Top

    Full-text (total) for each article to date for 2007

    January February March Total
    ACES II 0 0 4 4
    AM1 0 0 0 0
    AMBER: A Program for Simulation of Biological and Organic Molecules 6 0 4 10
    Ab Initio 0 0 0 0
    Abelian Group 0 0 0 0
    Absolute Electronegativity 0 0 0 0
    Absolute Hardness (η) 0 0 0 0
    Absolute Softness (σ) 0 0 0 0
    Adiabatic Reaction 0 0 0 0
    Aggregate 0 0 0 0
    Agonist 0 0 0 0
    Agostic Interaction 0 0 0 0
    Algorithm 0 0 0 0
    Alignment 0 0 0 0
    All-atom Model 0 0 0 0
    Alternant or Alternating Hydrocarbon 0 0 0 0
    Anharmonic Molecular Force Fields 0 0 0 0
    Anomeric Effect 0 0 0 0
    Antagonist 0 0 0 0
    Antibonding Molecular Orbital 0 0 0 0
    Antisymmetry Principle 0 0 0 0
    Aqueous Interfaces 0 0 0 0
    Artificial Intelligence in Chemistry 7 0 0 7
    Atomic Charge 0 0 0 0
    Atomic Units 0 0 0 0
    Atoms in Molecules 7 26 15 48
    Aufbau Principle 0 0 0 0
    Autocorrelation 0 0 0 0
    Automerization 0 0 0 0
    Avoided Crossing 0 0 0 0
    BOVB 0 0 0 0
    Back-donation 0 0 0 0
    Backward Searching 0 0 0 0
    Basis Set Superposition Error (BSSE) 0 0 0 0
    Basis Sets: Correlation Consistent Sets 6 0 0 6
    Benchmark 0 0 0 0
    Benchmark Studies on Small Molecules 3 0 0 3
    Bent's Rule 0 0 0 0
    Bibliographic Database 0 0 0 0
    Bifurcation 0 0 0 0
    Binding Energy 0 0 0 0
    Bioactive Conformation 0 0 0 0
    Biodegradation: Expert Systems 0 0 0 0
    Biomembranes: Modeling 2 0 0 2
    Bit String (or Bit Vector) 0 0 0 0
    Bond Dissociation Energy (BDE) 0 0 0 0
    Bond Energy 0 0 0 0
    Bond Length 0 0 0 0
    Bond Orbital 0 0 0 0
    Bond Resonance Energy (BRE) 0 0 0 0
    Bond Stretch Isomers 0 0 0 0
    Bonding and Bonding Perturbation in Ion-molecule Interactions in the Gas Phase 0 0 0 0
    Born–Oppenheimer Approximation 0 0 0 0
    Boson 0 0 0 0
    Brillouin Theorem 0 0 0 0
    Brillouin–Wigner Expansions for Molecular Electronic Structure 0 0 0 0
    Brownian Dynamics 0 0 0 0
    Brueckner Doubles Method and its Application to Simple Systems 0 0 0 0
    C 0 0 0 0
    C++ 0 0 0 0
    CD-ROM 0 0 0 0
    CHARMM: The Energy Function and Its Parameterization 4 0 1 5
    COSMO and COSMO-RS 0 0 0 0
    Cambridge Structural Database 2 2 0 4
    Canonical Molecular Orbital 0 0 0 0
    Canonical Numbering and Constitutional Symmetry 1 0 0 1
    Carbenes: A Testing Ground for Electronic Structure Methods 0 0 0 0
    Carbocation Force Fields 0 0 0 0
    Carbocation Stabilities: Comparison of Theory and Experiment 0 0 0 0
    Carbohydrate Force Fields 0 2 0 2
    Carbohydrates 0 1 0 1
    Catalyst Design 1 0 0 1
    Cationic Transition Metal Arene Interactions 0 0 0 0
    Charge Distribution Calculations: Alternative Approaches 0 0 0 0
    Charge Flux 0 0 0 0
    Chemical Abstracts Service Information System 1 1 0 2
    Chemical Bond 0 0 0 0
    Chemical Engineering: Databases 1 0 1 2
    Chemical Engineering: Expert Systems 0 0 0 0
    Chemical Reaction Systems Model Reduction 0 0 0 0
    Chemical Safety Information Databases 1 0 0 1
    Chemometrics: Multivariate View on Chemical Problems 3 2 0 5
    Chirality 0 0 0 0
    Chromatography: Processing of Information 0 0 0 0
    Circular Dichroism: Electronic 0 2 0 2
    Circular Dichroism: Vibrational 1 0 0 1
    Classical Dynamics of Nonequilibrium Processes in Fluids 0 0 0 0
    Classical Trajectory Simulations: Final Conditions 0 0 0 0
    Classical Trajectory Simulations: Initial Conditions 0 0 0 0
    Closed Shell Molecular System 0 0 0 0
    Cluster Analysis 0 0 0 0
    Code 0 0 0 0
    Coherent Control of Molecular Dynamics 0 0 0 0
    Combinatorial Chemistry 0 0 0 0
    Combinatorial Libraries: Structure–Activity Analysis 1 0 0 1
    Combinatorics of Small Molecular Structures 0 0 0 0
    Combined Quantum Mechanical and Molecular Mechanical Potentials 0 4 12 16
    Combined Quantum Mechanics and Molecular Mechanics Approaches to Chemical and Biochemical Reactivity 0 0 0 0
    Comparative Molecular Field Analysis (CoMFA) 0 4 2 6
    Competitive Inhibitor 0 0 0 0
    Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) 0 0 0 0
    Compound Selection 0 0 0 0
    Computational Prediction of Intestinal Absorption 1 0 0 1
    Computer Graphics 0 0 0 0
    Computer Graphics and Molecular Modeling 0 0 0 0
    Concerted Reaction 0 0 0 0
    Condensed-phase Electronic Systems: Path Integral Simulations 0 0 0 0
    Configuration 0 0 0 0
    Configuration Interaction 3 0 0 3
    Configuration Interaction: Corrections for Size-Consistency 3 0 0 3
    Configuration Interaction: PCI-X and Applications 0 0 0 0
    Configuration Interaction: Semiempirical Calculations 0 0 0 0
    Configuration State Function 0 0 0 0
    Conformational Analysis 0 0 0 0
    Conformational Analysis: 1 0 0 0 0
    Conformational Analysis: 2 0 0 0 0
    Conformational Analysis: 3 0 0 0 0
    Conformational Analysis: Homotopy 0 0 0 0
    Conformational Flexibility in 3D Structure Searching 0 0 0 0
    Conformational Sampling 0 0 0 0
    Conformational Search: Linear Chains 0 0 0 0
    Conformational Search: Medium-sized Molecules 0 0 0 0
    Conformational Search: Proteins 1 0 0 1
    Conjugation 0 0 0 0
    Conservation of Orbital SymmetryConservation of Orbital Symmetry 0 0 0 0
    Continuum Models 0 0 0 0
    Continuum Solvation 0 0 0 0
    Control of Microworld Chemical and Physical Processes 0 0 0 0
    Coordination Number 0 0 0 0
    Core–Valence Correlation Effects 0 0 0 0
    Correlation Corrections for the Band Structure of Periodic Polymers 0 0 0 0
    Correlation Diagram 0 0 0 0
    Correlation Time 0 0 0 0
    Coulomb Repulsion 0 0 0 0
    Coupled-cluster Theory 0 1 0 1
    Covalent Bond 0 0 0 0
    Crystal Field 0 0 0 0
    Crystal Orbital Overlap Population (COOP) 0 0 0 0
    Crystal Structure Calculations: 1 0 0 0 0
    Crystal Structure Calculations: 2 0 0 0 0
    Cyclodextrins 0 1 0 1
    DNA Bases and Base Pairs: Ab Initio Calculations 1 0 0 1
    De Novo Design Systems 0 0 0 0
    De Novo Ligand Design 0 0 0 0
    Deductive Learning 0 0 0 0
    Degeneracy 0 0 0 0
    Delocalization 0 0 0 0
    Delocalization Energy (DE) 0 0 0 0
    Density Functional Applications 0 0 0 0
    Density Functional Theory (DFT), Hartree–Fock (HF), and the Self-consistent Field 1 0 6 7
    Density Functional Theory Applications to Transition Metal Problems 0 1 0 1
    Density Matrix 0 0 0 0
    Density of States (DOS) 0 0 0 0
    Design of Compounds for Physical Methods 0 0 0 0
    Diabatic Reaction 0 0 0 0
    Diffuse Functions 0 0 0 0
    Dipole Moment 0 0 0 0
    Diradicals 0 0 0 0
    Distance Geometry: Theory, Algorithms, and Chemical Applications 0 0 0 0
    Diversity of Chemical Libraries 0 0 0 0
    Divide and Conquer for Semiempirical MO Methods 0 0 0 0
    Docking 0 0 0 0
    Dopamine Agonists, Antagonists, and Reuptake Blockers 0 0 0 0
    Drug Design 10 0 0 10
    Dynamic Properties 0 0 0 0
    ECEPP: Empirical Conformational Energy Program for Peptides 0 0 1 1
    ESR Hyperfine Calculations 0 0 0 0
    Eigenvalues 0 0 0 0
    Electron Configuration 0 0 0 0
    Electron Correlation 0 0 0 0
    Electron Transfer Calculations 0 2 0 2
    Electron–Molecule Scattering 0 0 0 0
    Electronegativity and the Periodic Table 0 0 0 0
    Electronic Diabatic States: Definition, Computation, and Applications 0 0 0 0
    Electronic Laboratory Notebooks 0 0 0 0
    Electronic Publishing of Scientific Manuscripts 0 0 0 0
    Electronic State 0 0 0 0
    Electronic Structure of Metal and Mixed Nonstoichiometric Clusters 0 0 0 0
    Electronic Wavefunctions Analysis 0 0 10 10
    Electrostatic Catalysis 0 0 0 0
    Electrostatic Potential 0 0 0 0
    Electrostatic Potentials: Chemical Applications 0 0 0 0
    Energy Gradient 0 0 0 0
    Energy Minimization 0 0 0 0
    Enthalpies of Hydrogenation 0 0 0 0
    Entropy from Quantum Chemical Computations 0 0 0 0
    Environment of a Membrane Protein 0 0 0 0
    Environmental Chemistry: QSAR 1 0 0 1
    Environmental Information Databases 2 0 5 7
    Equations of Motion (EOM) Methods for Computing Electron Affinities 0 0 0 0
    Equilibrium Geometry 0 0 0 0
    Ewald Method 0 0 0 0
    Exact Models 0 1 0 1
    Exchange Repulsion 0 0 0 0
    Excited State 0 0 0 0
    Experimental Data: Evaluation and Quality Control 0 0 0 0
    Experimental Design 0 0 0 0
    Expert System 0 0 0 0
    Extended Hückel Theory 0 0 0 0
    Factual Database 0 0 0 0
    Factual Information Databases 1 0 0 1
    Fermi Hole 0 0 0 0
    Fermi Level 0 0 0 0
    Fermion 0 0 0 0
    Fingerprint Region 0 0 0 0
    Flops 0 0 0 0
    Fluxional Processes in Boranes and Carboranes 0 0 0 0
    Force Field 0 0 0 0
    Force Fields: A Brief Introduction 0 2 4 6
    Force Fields: A General Discussion 0 0 7 7
    Force Fields: CFF 0 0 0 0
    Force Fields: MM3 0 0 0 0
    Force Fields: MMFF94 0 0 0 0
    Fortran 0 0 0 0
    Forward Searching 0 0 0 0
    Four-Component Relativistic Electronic Structure Theory 0 0 0 0
    Fourier Transformation 0 0 0 0
    Franck–Condon Principle 0 0 0 0
    Free Energy Calculations 0 0 0 0
    Free Energy Calculations: Methods and Applications 0 0 2 2
    Free Energy Changes in Solution 0 0 0 0
    Free Energy Perturbation (FEP) 0 0 0 0
    Free Energy Perturbation Calculations 0 0 3 3
    Free Energy Simulations 0 0 0 0
    Free Radical 0 0 0 0
    Frontier Orbital 0 0 0 0
    Full-text Database 0 0 0 0
    Fuzzy Methods in Chemistry 0 0 0 0
    G2 Theory 0 0 0 0
    GROMOS Force Field 0 0 0 0
    Gaussian-type Orbital (GTO) 0 0 0 0
    Geminal Functional Theory 0 0 0 0
    Generalized Gradient Approximation Functionals 1 0 0 1
    Generalized Valence Bond (GVB) Method 0 0 0 0
    Genetic Algorithms: Introduction and Applications 3 0 0 3
    Genetic and Evolutionary Algorithms 1 3 0 4
    Geometry Optimization: 1 0 0 1 1
    Geometry Optimization: 2 0 0 0 0
    Gradient Norm 0 0 0 0
    Gradient Theory 0 0 2 2
    Graph 0 0 0 0
    Graph Theory 0 0 0 0
    Graph Theory in Chemistry 4 0 0 4
    Graphical User Interface (GUI) 0 0 0 0
    Green's Function Ionization Potentials in Semiempirical MO Theory 0 0 0 0
    Green's Functions and Propagators for Chemistry 0 0 0 0
    Ground State 0 0 0 0
    Group Theory 0 0 0 0
    Hückel Molecular Orbital (HMO) Theory 0 0 0 0
    Hückel's Rule 0 0 0 0
    Hadamard Transformation 0 0 0 0
    Half-electron Model 0 0 0 0
    Hamiltonian 0 0 0 0
    Hardware 0 0 0 0
    Harmonic Approximation 0 0 0 0
    Hash Coding 0 0 0 0
    Heat of Atomization 0 0 0 0
    Heat of Formation 0 0 0 0
    Heats of Formation 0 3 0 3
    Hessian Matrix 0 0 0 0
    Heterolytic Bond Cleavage 0 0 0 0
    High-throughput ‘Virtual’ Chemistry 0 0 0 0
    History of Computational Chemistry: A Personal View 0 0 0 0
    Homodesmotic Reaction 0 0 0 0
    Homolytic Bond Cleavage 0 0 0 0
    Hund's Rule 0 0 0 0
    Hybrid Methods 1 0 1 2
    Hybrid Orbital 0 0 0 0
    Hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) Methods 0 0 0 0
    Hybridization 0 0 0 0
    Hydrogen Bond 0 0 0 0
    Hydrogen Bonding: 1 0 0 0 0
    Hydrogen Bonding: 2 0 0 0 0
    Hydrogen Bonds: Semiempirical Methods 0 0 0 0
    Hydrophobic Effect 0 0 3 3
    Hydrophobicity 0 0 0 0
    Hyperconjugation 0 0 1 1
    Hypercoordination 0 0 0 0
    Hyperfine Coupling 0 0 0 0
    Hyperpolarizability (of nth Order) 0 0 0 0
    Hypervalency 0 0 0 0
    INDO/S 0 0 0 0
    Imaginary Frequency 0 0 0 0
    Inductive Effect 0 0 0 0
    Inductive Learning 0 0 0 0
    Information 0 0 0 0
    Infrared Data Correlations with Chemical Structure 0 0 0 0
    Infrared Spectra Interpretation by the Characteristic Frequency Approach 0 1 0 1
    Inhibitor 0 0 0 0
    Inhouse 0 0 0 0
    Inorganic Chemistry Databases 1 0 0 1
    Inorganic Compound Representation 0 0 1 1
    Inorganic Three-dimensional Structure Databases 0 0 2 2
    Instability of the Hartree–Fock Solution 0 0 0 0
    Integrals of Electron Repulsion 2 0 0 2
    Integrals: Overlap 0 3 0 3
    Integrating the Classical Equations of Motion 0 0 0 0
    Intensities of Infrared and Raman Bands 0 2 0 2
    Interfaces: Liquid–Solid 0 0 2 2
    Intermolecular Interactions by Perturbation Theory 0 0 0 0
    Internal Rotation 0 0 0 0
    Internet 0 0 0 0
    Internet-based Computational Chemistry Tools 0 0 0 0
    Intersystem Crossing 0 0 0 0
    Intranet 0 0 0 0
    Ionic Bond 0 0 0 0
    Ionization Potential 0 0 0 0
    Irreducible Representation 0 0 0 0
    Isodesmic Reaction 0 0 0 0
    Isoelectronic Isogyric Reactions 0 0 0 0
    Isolobal Relationships 0 0 0 0
    Isotopomers 0 0 0 0
    Jahn–Teller Effect 0 0 0 0
    Java 0 0 0 0
    JavaScript 0 0 0 0
    Kernel Projector Matrices: Application to Leu1-zervamicin 0 0 0 0
    Knowledge 0 0 0 0
    Knowledge Base 0 0 0 0
    Koopmans' Theorem 0 0 0 0
    Laboratory Information Management Systems (LIMS) 0 0 0 0
    Lanthanides and Actinides 0 0 7 7
    Least Motion Principle 0 0 0 0
    Lewis Structure 0 0 0 0
    Linear Combination of Atomic Orbitals (LCAO) 0 0 0 0
    Linear Free Energy Relationships (LFER) 1 0 0 1
    Linear Notation 0 0 0 0
    Linear Scaling Methods for Electronic Structure Calculations 1 0 0 1
    Local Area Network (LAN) 0 0 0 0
    Localized MOSCF Methods 0 0 0 0
    Localized Molecular Orbital (LMO) 0 0 0 0
    Locally Enhanced Sampling (LES) 0 0 0 0
    Logistic Function 0 0 0 0
    Møller–Plesset Perturbation Theory 3 0 0 3
    Möbius System 0 0 0 0
    MCSTEP - A Multiconfigurational-based Spin Adapted Electron Propagator Approach for Ionization Potentials and Electron Affinities 0 7 0 7
    MNDO 0 0 0 0
    MNDO/d 0 0 0 0
    MSINDO 0 0 0 0
    Machine Learning Techniques in Chemistry 0 0 0 0
    Macromolecular Structure Calculation and Refinement by Simulated Annealing: Methods and Applications 0 0 0 0
    Macromolecular Structures Determined using NMR Data 0 0 0 0
    Macroscopic Electrostatics: Calculation of Solvated Interactions and Macromolecular Titration 2 0 0 2
    Magnetic Circular Dichroism of π Systems 0 0 0 0
    Mapping 0 0 0 0
    Marcus Theory 0 0 0 0
    Markush Structure Searching in Patents 0 0 0 0
    Materials Properties 1 2 9 12
    Maximum Common Substructure 0 0 0 0
    Mesomeric Effect 0 0 0 0
    Messenger 0 0 0 0
    Meta-database 0 0 0 0
    Metal Cation–Nucleic Acids Interactions 0 0 0 0
    Metal Complexes 0 0 0 0
    Microscopic Reversibility 0 0 0 0
    Mixed Quantum–Classical Methods 0 0 0 0
    Molecular Complexes: Perturbations of Vibrational Spectra 0 0 0 0
    Molecular Docking and Structure-based Design 0 0 0 0
    Molecular Dynamics (MD) 0 0 0 0
    Molecular Dynamics and Hybrid Monte Carlo in Systems with Multiple Time Scales and Long-range Forces: Reference System Propagator Algorithms 0 0 2 2
    Molecular Dynamics: DNA 0 0 0 0
    Molecular Dynamics: Simulations of Nucleic Acids 0 0 0 0
    Molecular Dynamics: Studies of Lipid Bilayers 0 0 3 3
    Molecular Dynamics: Techniques and Applications to Proteins 2 0 0 2
    Molecular Magnetic Properties 0 0 0 0
    Molecular Mechanics (MM) 0 0 0 0
    Molecular Mechanics: Conjugated Systems 0 0 2 2
    Molecular Models: Visualization 0 0 7 7
    Molecular Orbital Theory 0 0 0 0
    Molecular Photoionization 0 0 0 0
    Molecular Superposition 3 2 8 13
    Molecular Surface and Volume 1 0 0 1
    Molecular Surfaces and Solubility 0 3 0 3
    Monte Carlo 0 0 0 0
    Monte Carlo Quantum Methods for Electronic Structure 0 0 2 2
    Monte Carlo Simulations for Complex Fluids 0 0 0 0
    Monte Carlo Simulations for Liquids 0 0 0 0
    Monte Carlo Simulations for Polymers 0 0 0 0
    Morse Potential 0 0 0 0
    Multi-center Bond 0 0 0 0
    Multi-configurational SCF (MC SCF) Method 0 0 0 0
    Multiphoton Excitation 0 2 0 2
    Multiplicity 0 0 0 0
    NMR Chemical Shift Computation: Ab Initio 0 0 0 0
    NMR Chemical Shift Computation: Structural Applications 0 0 0 0
    NMR Data Correlation with Chemical Structure 0 3 0 3
    NMR Refinement 0 0 0 0
    NMR Scalar Couplings and Molecular Interactions 0 0 0 0
    NMR of Transition Metal Compounds 0 0 0 0
    Natural Atomic Orbital (NAO) 0 0 0 0
    Natural Bond Orbital (NBO) 0 0 0 0
    Natural Bond Orbital Methods 0 5 4 9
    Natural Orbital 0 0 0 0
    Natural Orbitals 0 0 0 0
    Natural Transition Orbitals 0 0 0 0
    Negative Hyperconjugation 0 0 0 0
    Neural Networks in Chemistry 4 0 0 4
    Nodal Plane 0 0 0 0
    Nomenclature Searching 0 0 0 0
    Nomenclature: Automatic Generation and Conversion 0 0 0 0
    Nonadiabatic Derivative Couplings 0 0 0 0
    Nonclassical Structure 0 0 0 0
    Noncrossing Rule 0 0 0 0
    Normal Modes 0 0 0 0
    Normalization 0 0 0 0
    Nucleic Acid Conformation and Flexibility: Modeling Using Molecular Mechanics 0 0 0 0
    Nucleic Acid Force Fields 0 0 0 0
    Nucleic Acids: Qualitative Modeling 0 0 0 0
    Numerical Database 0 0 0 0
    Numerical Hartree–Fock Methods for Molecules 0 0 0 0
    OPLS Force Fields 0 0 0 0
    Object–Relational Database 0 0 0 0
    Object-oriented Database 0 0 0 0
    Object-oriented Programming 0 0 3 3
    Octanol/Water Partition Coefficients 1 0 0 1
    Octet Rule 0 0 0 0
    Online 0 0 0 0
    Online Databases in Chemistry 2 2 0 4
    Opioid Agonists and Antagonists 0 0 0 0
    Orbital 0 0 0 0
    Overlap Integral 0 0 0 0
    PL/I 0 0 0 0
    PM3 0 0 0 0
    PRDDO 0 0 0 0
    Pairing Theorem 0 0 0 0
    Parallel Processing 0 0 0 0
    Parallel Processing for Ab Initio Quantum Mechanical Methods 0 5 0 5
    Parameterization of Semiempirical MO Methods 0 0 0 0
    Pariser–Parr–Pople (PPP) Method 0 0 0 0
    Partial Least Squares Projections to Latent Structures (PLS) in Chemistry 0 0 0 0
    Particle Mesh Ewald Method 0 0 0 0
    Path Integral Methods 0 0 0 0
    Pauli Exclusion Principle 0 0 0 0
    Peierls Distortion 0 0 0 0
    Pericyclic Reaction 0 0 0 0
    Pericyclic Reactions: The Diels–Alder Reaction 0 0 2 2
    Perl 0 0 0 0
    Permeation of Lipid Membranes: Molecular Dynamics Simulations 0 0 0 0
    Pharmacophore 0 0 0 0
    Pharmacophore and Drug Discovery 9 0 0 9
    Phonon 0 0 0 0
    Photochemistry 0 0 0 0
    Photodissociation Dynamics 0 0 0 0
    Photon 0 0 0 0
    Platonic Polyhedra 0 0 0 0
    Poisson–Boltzmann Equation 0 0 0 0
    Poisson–Boltzmann Type Equations: Numerical Methods 0 11 7 18
    Polar Organometallic Chemistry 0 0 4 4
    Polarizability 0 0 0 0
    Polarization 0 0 0 0
    Polymer Brushes 0 3 3 6
    Polymers: Melts and Blends 0 3 0 3
    Polymers: Semiempirical Calculations 0 1 0 1
    Polymers: Structural Representation 1 0 1 2
    Population Analyses for Semiempirical Methods 0 0 8 8
    Potential Energy (Hyper)Surface (PES) 0 0 0 0
    Precursor 0 0 0 0
    Primary Structure 0 0 0 0
    Protein Data Bank (PDB): A Database of 3D Structural Information of Biological Macromolecules 0 0 0 0
    Protein Design Concepts 0 0 0 0
    Protein Folding and Optimization Algorithms 0 0 0 0
    Protein Force Fields 1 0 1 2
    Protein Modeling 0 0 0 0
    Protein Modeling: Folding « Unfolding Dynamics 0 0 0 0
    Protein Structure Prediction in 1D, 2D, and 3D 0 0 0 0
    Protein Structure and Stability: Database-derived Potentials and Prediction 0 0 0 0
    Protein–Ligand Interactions: Knowledge-Based Methods 0 0 0 0
    Protein–Nucleic Acid Interactions 0 0 2 2
    Proteins, Blue Copper: Electronic Spectra 0 0 0 0
    Proton Affinities 0 0 0 0
    Proton Transfers Involving Anions and Dianions 0 0 0 0
    Pseudospectral Methods in Ab Initio Quantum Chemistry 0 0 4 4
    Python 0 0 0 0
    QM/MM 0 0 0 0
    QSAR 0 0 0 0
    Quality Control, Data Analysis 0 0 0 0
    Quantitative Structure–Activity Relationships in Drug Design 26 34 0 60
    Quantitative Structure–Property Relationships (QSPR) 15 2 0 17
    Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials 0 0 0 0
    Quantum Mechanics/Molecular Mechanics (QM/MM) 0 0 0 0
    Quantum Number 0 0 0 0
    Quantum Rate Constant Calculations for Polyatomic Reactions 0 0 0 0
    Quantum Scattering Studies of Reactions 0 0 0 0
    RESPA 0 0 0 0
    Radiationless Transition 0 0 0 0
    Rates of Chemical Reactions 0 0 0 0
    Reaction Classification 0 0 0 0
    Reaction Databases 2 0 0 2
    Reaction Mechanisms in Heterocyclic Chemistry 0 0 0 0
    Reaction Path Following 0 0 0 0
    Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms 0 0 0 0
    Reactive Scattering of Polyatomic Molecules 0 0 0 0
    Recent Advances in Relativistic Density Functional Methods 0 0 0 0
    Reduced Representations 0 0 0 0
    Reduced Scaling Electron Correlation Methods 2 0 0 2
    Relational Database 0 0 0 0
    Relativistic Ab Initio Theory using the Regular Approximation 0 0 0 0
    Relativistic Effective Core Potential Techniques for Molecules Containing Very Heavy Atoms 0 0 0 0
    Relativistic Effects of the Superheavy Elements 0 0 0 0
    Relativistic Theory and Applications 1 2 0 3
    Renner Effect 0 0 0 0
    Resonance Hybrid 0 0 0 0
    Resonance Integral 0 0 0 0
    Retrieval 0 0 0 0
    Retrosynthetic Search 0 0 0 0
    Ring Perception 0 0 0 0
    Ring-strain Energy 0 0 0 0
    Rotational Barriers and Molecular Mechanics Corrections 0 0 0 0
    Rotational Barriers: Ab Initio Computations 0 0 0 0
    Rotational Barriers: Barrier Origins 0 0 0 0
    Rydberg Orbital 0 0 0 0
    SAM1 0 0 0 0
    SINDO1: Parameterization and Application 0 0 0 0
    Saddle Point 0 0 0 0
    Scaled Particle Theory 0 0 0 0
    Scaling Factor 0 0 0 0
    Schrödinger Equation 0 0 0 0
    Secondary Structure 0 0 0 0
    Secular Determinant 0 0 0 0
    Secular Equation 0 0 0 0
    Selection Rule 0 0 0 0
    Self-Consistent Hybrid Method: Theory and Applications to Ultrafast Electron Transfer Reactions in Condensed Phases 0 0 0 0
    Self-consistent Reaction Field Methods 4 0 0 4
    Self-consistent Reaction Field Methods: Cavities 0 0 0 0
    Semiempirical Methods: Integrals and Scaling 0 0 0 0
    Semiempirical Methods: Transition Metals 0 0 0 0
    Semiempirical Vibrational Frequencies (Including Scaling) 0 0 0 0
    Sequence 0 0 0 0
    Shape Analysis 0 0 0 0
    Silylenes 0 0 1 1
    Simulated Annealing 0 0 0 0
    Size-consistency 0 0 0 0
    Size-extensivity 0 0 0 0
    Slater Determinant 0 0 0 0
    Slater-type Atomic Orbital (STO) 0 0 0 0
    Software 0 0 0 0
    Solvation 0 0 1 1
    Solvation Energy 0 0 0 0
    Solvation: Carbohydrates 2 0 0 2
    Solvation: Modeling 1 3 2 6
    Spectroscopic Databases 1 0 0 1
    Spectroscopy: Applications 0 3 0 3
    Spectroscopy: Computational Methods 0 2 0 2
    Spherical Harmonic 0 0 0 0
    Spin Contamination 0 1 0 1
    Spin Density 0 0 0 0
    Spin Polarization 0 0 0 0
    Spin Projection 0 0 0 0
    Spin–Orbit Coupling 0 0 0 0
    Spin–Orbital 0 0 0 0
    Spin-coupled Theory 0 0 0 0
    Stable Eclipsed Conformations 0 0 0 0
    Standard Exchange Formats for Spectral Data 0 0 0 0
    Starting Material 0 0 0 0
    State to State Reactive Scattering 0 0 0 0
    Stationary Point 0 0 0 0
    Stationary State 0 0 0 0
    Statistical Adiabatic Channel Models 0 0 0 0
    Stereochemistry: Representation and Manipulation 0 0 0 0
    Strain Energy 0 0 0 0
    Strategy 0 0 0 0
    Structural Chemistry: Application of Mathematics 0 2 0 2
    Structural Similarity Measures for Database Searching 1 0 0 1
    Structure Databases 1 0 0 1
    Structure Determination by Computer-based Spectrum Interpretation 0 0 0 0
    Structure Generators 0 0 0 0
    Structure Representation 0 0 0 0
    Structure and Substructure Searching 0 0 0 0
    Structure–Activity Relationships in Modeling Nucleic Acid Ligand Interactions 0 0 0 0
    Substrate 0 0 0 0
    Substructure Searching 0 0 0 0
    Supercomputer 0 0 0 0
    Supercritical Fluids: Kinetics 0 0 0 0
    Supercritical Water and Aqueous Solutions: Molecular Simulation 0 0 0 0
    Superfamily Analysis: Understanding Protein Function from Structure and Sequence 0 0 0 0
    Superheavy Elements – Chemistry and Spectroscopy 0 2 0 2
    Supervised Learning 0 0 0 0
    Surface Chemical Bond 0 0 6 6
    Sweeteners 0 0 0 0
    Symmetric Group 0 0 0 0
    Symmetry Element 0 0 0 0
    Symmetry Operation 0 0 0 0
    Symmetry and Chirality: Continuous Measures 0 0 0 0
    Symmetry in Chemistry 0 0 0 0
    Symmetry in Hartree–Fock Theory 0 0 0 0
    Symmetry-derived Methods for Obtaining Graph Spectra 0 0 0 0
    Synchronous Reaction 0 0 0 0
    Synthesis Design 0 0 0 0
    Synthesis Tree 0 0 0 0
    Systematic and Random Search Methods for Finding Conformers of Molecules 0 0 0 0
    TURBOMOLE 0 0 0 0
    Target Structure 0 0 0 0
    Tautomeric Properties of Nucleic Acid Bases: Ab Initio Study 0 0 0 0
    Tcl, Tk 0 0 0 0
    Teaching Computational Chemistry 5 0 1 6
    Teaching Computational Chemistry to Undergraduate Students 0 0 0 0
    Tertiary Structure 0 0 0 0
    Textual Database 0 0 0 0
    The Calculation of Electric Field Gradients by ab initio Methods, and Their Relationship to Experimental Nuclear Quadrupole Coupling Constants 0 0 8 8
    The Current State of Electronic Publishing of Scientific Manuscripts 0 0 0 0
    The Empirical Valence Bond (EVB) Method 0 0 0 0
    Thermodynamic Integration (TI) 0 0 0 0
    Three-dimensional Structure Generation: Automation 1 0 0 1
    Three-dimensional Structure Searching 2 1 0 3
    Tight-Binding Density Functional Theory 0 0 0 0
    Time Correlation Functions 0 0 0 0
    Time-dependent Multiconfigurational Hartree Method 0 0 0 0
    Topological Indices 9 0 0 9
    Topological Methods in Chemical Structure and Bonding 1 0 0 1
    Topological Representation 0 0 0 0
    Topology 0 0 0 0
    Total Energy of a System 0 0 0 0
    Trajectory Simulations of Molecular Collisions: Classical Treatment 0 0 0 0
    Transition Metal Chemistry 0 11 0 11
    Transition Metals: Applications 0 8 0 8
    Transition State Theory 0 2 0 2
    Transition States in Organic Chemistry: Ab Initio 1 8 0 9
    Transition Structure Optimization Techniques 1 5 0 6
    Tree 0 0 0 0
    Tunneling Effect 0 0 0 0
    Uncertainty Principle (Heisenberg Principle) 0 0 0 0
    Unimolecular Reaction Dynamics 0 0 0 0
    Unit Cell 0 0 0 0
    Unitary Group 0 0 0 0
    United Atom Model 0 0 0 0
    Unsupervised Learning 0 0 0 0
    VBCI: A Valence Bond Configuration Interaction Method that Includes Dynamic Correlation 0 0 1 1
    Valence Bond (VB) Theory 0 0 0 0
    Valence Bond Curve Crossing Models 0 2 1 3
    Valence Bond Self-consistent Field (VBSCF) 0 0 0 0
    Valence Shell Electron Pair Repulsion (VSEPR) Theory 0 0 0 0
    Variational Principle 0 0 0 0
    Vibrational Energy Level Calculations 0 0 0 0
    Vibrational Spectra from Quasiclassical Direct Ab Initio Dynamics 0 0 0 0
    Vibronic Dynamics in Polyatomic Molecules 0 0 1 1
    Vibronic Interactions 0 0 0 0
    Virial Theorem 0 0 0 0
    Walsh Diagram 0 0 0 0
    Walsh's Rules 0 0 0 0
    Water Clusters 0 9 0 9
    Wave Packets 0 0 0 0
    Wave Vector 0 0 0 0
    Wavefunction 0 0 0 0
    Wavefunctions and Chemical Bonding: Interpretation 0 0 0 0
    Wavelet Transforms 0 0 0 0
    Woodward–Hoffmann Rules 0 0 0 0
    Workstation 0 0 0 0
    X-Ray Crystallographic Analysis and Semiempirical Computations 0 3 2 5
    Zeolites: Applications of Computational Methods 0 0 1 1
    Zero Differential Overlap (ZDO) Approximation 0 0 0 0
    Zero-point Vibrational Energy (ZPE or ZPVE) 0 0 0 0
    r12-Dependent Wavefunctions 6 0 0 6
    rms (Root Mean Square) 0 0 0 0
    van derWaals Interaction 0 0 0 0
    van derWaals Molecules 0 0 0 0
    Total 198 213 194 605


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    Usage activity for each article for March 2007

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    ACES II 0 0 0 0 0 0 2 4 0 0 0 0
    AM1 0 0 0 0 0 0 0 0 0 0 0 0
    AMBER: A Program for Simulation of Biological and Organic Molecules 0 0 0 0 0 0 8 4 0 3 0 0
    Ab Initio 0 0 0 0 0 0 0 0 14 0 0 0
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    Aggregate 0 0 0 0 0 0 0 0 1 0 0 0
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    All-atom Model 0 0 0 0 0 0 0 0 3 0 0 0
    Alternant or Alternating Hydrocarbon 0 0 0 0 0 0 0 0 0 0 0 0
    Anharmonic Molecular Force Fields 0 0 0 0 0 0 1 0 0 1 0 0
    Anomeric Effect 0 0 0 0 0 0 0 0 1 0 0 0
    Antagonist 0 0 0 0 0 0 0 0 0 0 0 0
    Antibonding Molecular Orbital 0 0 0 0 0 0 0 0 3 0 0 0
    Antisymmetry Principle 0 0 0 0 0 0 0 0 0 0 0 0
    Aqueous Interfaces 0 0 0 0 0 0 0 0 0 0 0 0
    Artificial Intelligence in Chemistry 0 0 0 0 0 0 1 0 0 1 0 0
    Atomic Charge 0 0 0 0 0 0 0 0 1 0 0 0
    Atomic Units 0 0 0 0 0 0 0 0 2 0 0 0
    Atoms in Molecules 0 0 0 0 0 0 6 15 0 0 0 0
    Aufbau Principle 0 0 0 0 0 0 0 0 1 0 0 0
    Autocorrelation 0 0 0 0 0 0 0 0 0 0 0 0
    Automerization 0 0 0 0 0 0 0 0 0 0 0 0
    Avoided Crossing 0 0 0 0 0 0 0 0 1 0 0 0
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    Back-donation 0 0 0 0 0 0 0 0 0 0 0 0
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    Basis Set Superposition Error (BSSE) 0 0 0 0 0 0 0 0 0 0 0 0
    Basis Sets: Correlation Consistent Sets 0 0 0 0 0 0 0 0 0 0 0 0
    Benchmark 0 0 0 0 0 0 0 0 0 0 0 0
    Benchmark Studies on Small Molecules 0 0 0 0 0 0 0 0 0 0 0 0
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    Bibliographic Database 0 0 0 0 0 0 0 0 1 0 0 0
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    Binding Energy 0 0 0 0 0 0 0 0 0 0 0 0
    Bioactive Conformation 0 0 0 0 0 0 0 0 0 0 0 0
    Biodegradation: Expert Systems 0 0 0 0 0 0 0 0 0 0 0 0
    Biomembranes: Modeling 0 0 0 0 0 0 0 0 0 0 0 0
    Bit String (or Bit Vector) 0 0 0 0 0 0 0 0 0 0 0 0
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    Bond Energy 0 0 0 0 0 0 0 0 1 0 0 0
    Bond Length 0 0 0 0 0 0 0 0 1 0 0 0
    Bond Orbital 0 0 0 0 0 0 0 0 2 0 0 0
    Bond Resonance Energy (BRE) 0 0 0 0 0 0 0 0 0 0 0 0
    Bond Stretch Isomers 0 0 0 0 0 0 0 0 0 0 0 0
    Bonding and Bonding Perturbation in Ion-molecule Interactions in the Gas Phase 0 0 0 0 0 0 0 0 0 0 0 0
    Born–Oppenheimer Approximation 0 0 0 0 0 0 0 0 3 0 0 0
    Boson 0 0 0 0 0 0 0 0 0 0 0 0
    Brillouin Theorem 0 0 0 0 0 0 0 0 0 0 0 0
    Brillouin–Wigner Expansions for Molecular Electronic Structure 0 0 0 0 0 0 0 0 0 0 0 0
    Brownian Dynamics 0 0 0 0 0 0 0 0 0 0 0 0
    Brueckner Doubles Method and its Application to Simple Systems 0 0 0 0 0 0 0 0 0 0 0 0
    C 0 0 0 0 0 0 0 0 0 0 0 0
    C++ 0 0 0 0 0 0 0 0 0 0 0 0
    CD-ROM 0 0 0 0 0 0 0 0 0 0 0 0
    CHARMM: The Energy Function and Its Parameterization 0 0 0 0 0 0 1 1 0 0 0 0
    COSMO and COSMO-RS 0 0 0 0 0 0 0 0 0 0 0 0
    Cambridge Structural Database 0 0 0 0 0 0 0 0 0 0 0 0
    Canonical Molecular Orbital 0 0 0 0 0 0 0 0 0 0 0 0
    Canonical Numbering and Constitutional Symmetry 0 0 0 0 0 0 0 0 0 0 0 0
    Carbenes: A Testing Ground for Electronic Structure Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Carbocation Force Fields 0 0 0 0 0 0 0 0 0 0 0 0
    Carbocation Stabilities: Comparison of Theory and Experiment 0 0 0 0 0 0 0 0 0 0 0 0
    Carbohydrate Force Fields 0 0 0 0 0 0 2 0 0 0 0 0
    Carbohydrates 0 0 0 0 0 0 0 0 0 0 0 0
    Catalyst Design 0 0 0 0 0 0 0 0 0 0 0 0
    Cationic Transition Metal Arene Interactions 0 0 0 0 0 0 0 0 0 0 0 0
    Charge Distribution Calculations: Alternative Approaches 0 0 0 0 0 0 0 0 0 0 0 0
    Charge Flux 0 0 0 0 0 0 0 0 0 0 0 0
    Chemical Abstracts Service Information System 0 0 0 0 0 0 1 0 0 1 0 0
    Chemical Bond 0 0 0 0 0 0 0 0 2 0 0 0
    Chemical Engineering: Databases 0 0 0 0 0 0 1 1 0 0 0 0
    Chemical Engineering: Expert Systems 0 0 0 0 0 0 0 0 0 0 0 0
    Chemical Reaction Systems Model Reduction 0 0 0 0 0 0 0 0 0 0 0 0
    Chemical Safety Information Databases 0 0 0 0 0 0 0 0 0 0 0 0
    Chemometrics: Multivariate View on Chemical Problems 0 0 0 0 0 0 1 0 0 1 0 0
    Chirality 0 0 0 0 0 0 0 0 0 0 0 0
    Chromatography: Processing of Information 0 0 0 0 0 0 0 0 0 0 0 0
    Circular Dichroism: Electronic 0 0 0 0 0 0 0 0 0 0 0 0
    Circular Dichroism: Vibrational 0 0 0 0 0 0 0 0 0 0 0 0
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    Classical Trajectory Simulations: Final Conditions 0 0 0 0 0 0 0 0 0 0 0 0
    Classical Trajectory Simulations: Initial Conditions 0 0 0 0 0 0 0 0 0 0 0 0
    Closed Shell Molecular System 0 0 0 0 0 0 0 0 1 0 0 0
    Cluster Analysis 0 0 0 0 0 0 0 0 0 0 0 0
    Code 0 0 0 0 0 0 0 0 0 0 0 0
    Coherent Control of Molecular Dynamics 0 0 0 0 0 0 1 0 0 1 0 0
    Combinatorial Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Combinatorial Libraries: Structure–Activity Analysis 0 0 0 0 0 0 0 0 0 0 0 0
    Combinatorics of Small Molecular Structures 0 0 0 0 0 0 0 0 0 0 0 0
    Combined Quantum Mechanical and Molecular Mechanical Potentials 0 0 0 0 0 0 1 12 0 0 0 0
    Combined Quantum Mechanics and Molecular Mechanics Approaches to Chemical and Biochemical Reactivity 0 0 0 0 0 0 0 0 0 0 0 0
    Comparative Molecular Field Analysis (CoMFA) 0 0 0 0 0 0 2 2 0 0 0 0
    Competitive Inhibitor 0 0 0 0 0 0 0 0 0 0 0 0
    Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) 0 0 0 0 0 0 0 0 0 0 0 0
    Compound Selection 0 0 0 0 0 0 0 0 0 0 0 0
    Computational Prediction of Intestinal Absorption 0 0 0 0 0 0 0 0 0 0 0 0
    Computer Graphics 0 0 0 0 0 0 0 0 0 0 0 0
    Computer Graphics and Molecular Modeling 0 0 0 0 0 0 0 0 0 0 0 0
    Concerted Reaction 0 0 0 0 0 0 0 0 0 0 0 0
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    Configuration Interaction 0 0 0 0 0 0 0 0 0 0 0 0
    Configuration Interaction: Corrections for Size-Consistency 0 0 0 0 0 0 0 0 0 0 0 0
    Configuration Interaction: PCI-X and Applications 0 0 0 0 0 0 0 0 0 0 0 0
    Configuration Interaction: Semiempirical Calculations 0 0 0 0 0 0 0 0 0 0 0 0
    Configuration State Function 0 0 0 0 0 0 0 0 0 0 0 0
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    Conformational Analysis: 1 0 0 0 0 0 0 0 0 0 0 0 0
    Conformational Analysis: 2 0 0 0 0 0 0 1 0 0 0 0 0
    Conformational Analysis: 3 0 0 0 0 0 0 0 0 0 0 0 0
    Conformational Analysis: Homotopy 0 0 0 0 0 0 0 0 0 0 0 0
    Conformational Flexibility in 3D Structure Searching 0 0 0 0 0 0 0 0 0 0 0 0
    Conformational Sampling 0 0 0 0 0 0 0 0 0 0 0 0
    Conformational Search: Linear Chains 0 0 0 0 0 0 0 0 0 0 0 0
    Conformational Search: Medium-sized Molecules 0 0 0 0 0 0 0 0 0 0 0 0
    Conformational Search: Proteins 0 0 0 0 0 0 0 0 0 0 0 0
    Conjugation 0 0 0 0 0 0 0 0 0 0 0 0
    Conservation of Orbital SymmetryConservation of Orbital Symmetry 0 0 0 0 0 0 0 0 0 0 0 0
    Continuum Models 0 0 0 0 0 0 0 0 0 0 0 0
    Continuum Solvation 0 0 0 0 0 0 0 0 0 0 0 0
    Control of Microworld Chemical and Physical Processes 0 0 0 0 0 0 0 0 0 0 0 0
    Coordination Number 0 0 0 0 0 0 0 0 0 0 0 0
    Core–Valence Correlation Effects 0 0 0 0 0 0 0 0 0 0 0 0
    Correlation Corrections for the Band Structure of Periodic Polymers 0 0 0 0 0 0 0 0 0 0 0 0
    Correlation Diagram 0 0 0 0 0 0 0 0 1 0 0 0
    Correlation Time 0 0 0 0 0 0 0 0 0 0 0 0
    Coulomb Repulsion 0 0 0 0 0 0 0 0 1 0 0 0
    Coupled-cluster Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Covalent Bond 0 0 0 0 0 0 0 0 0 0 0 0
    Crystal Field 0 0 0 0 0 0 0 0 1 0 0 0
    Crystal Orbital Overlap Population (COOP) 0 0 0 0 0 0 0 0 0 0 0 0
    Crystal Structure Calculations: 1 0 0 0 0 0 0 0 0 0 0 0 0
    Crystal Structure Calculations: 2 0 0 0 0 0 0 0 0 0 0 0 0
    Cyclodextrins 0 0 0 0 0 0 0 0 0 0 0 0
    DNA Bases and Base Pairs: Ab Initio Calculations 0 0 0 0 0 0 0 0 0 0 0 0
    De Novo Design Systems 0 0 0 0 0 0 1 0 0 1 0 0
    De Novo Ligand Design 0 0 0 0 0 0 0 0 0 0 0 0
    Deductive Learning 0 0 0 0 0 0 0 0 0 0 0 0
    Degeneracy 0 0 0 0 0 0 0 0 0 0 0 0
    Delocalization 0 0 0 0 0 0 0 0 0 0 0 0
    Delocalization Energy (DE) 0 0 0 0 0 0 0 0 0 0 0 0
    Density Functional Applications 0 0 0 0 0 0 3 0 0 2 0 0
    Density Functional Theory (DFT), Hartree–Fock (HF), and the Self-consistent Field 0 0 0 0 0 0 4 6 0 0 0 0
    Density Functional Theory Applications to Transition Metal Problems 0 0 0 0 0 0 1 0 0 0 0 0
    Density Matrix 0 0 0 0 0 0 0 0 0 0 0 0
    Density of States (DOS) 0 0 0 0 0 0 0 0 0 0 0 0
    Design of Compounds for Physical Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Diabatic Reaction 0 0 0 0 0 0 0 0 0 0 0 0
    Diffuse Functions 0 0 0 0 0 0 0 0 0 0 0 0
    Dipole Moment 0 0 0 0 0 0 0 0 1 0 0 0
    Diradicals 0 0 0 0 0 0 0 0 0 0 0 0
    Distance Geometry: Theory, Algorithms, and Chemical Applications 0 0 0 0 0 0 0 0 0 0 0 0
    Diversity of Chemical Libraries 0 0 0 0 0 0 0 0 0 0 0 0
    Divide and Conquer for Semiempirical MO Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Docking 0 0 0 0 0 0 0 0 0 0 0 0
    Dopamine Agonists, Antagonists, and Reuptake Blockers 0 0 0 0 0 0 0 0 0 0 0 0
    Drug Design 0 0 0 0 0 0 0 0 0 0 0 0
    Dynamic Properties 0 0 0 0 0 0 0 0 0 0 0 0
    ECEPP: Empirical Conformational Energy Program for Peptides 0 0 0 0 0 0 1 1 0 0 0 0
    ESR Hyperfine Calculations 0 0 0 0 0 0 0 0 0 0 0 0
    Eigenvalues 0 0 0 0 0 0 0 0 1 0 0 0
    Electron Configuration 0 0 0 0 0 0 0 0 0 0 0 0
    Electron Correlation 0 0 0 0 0 0 0 0 1 0 0 0
    Electron Transfer Calculations 0 0 0 0 0 0 0 0 0 0 0 0
    Electron–Molecule Scattering 0 0 0 0 0 0 0 0 0 0 0 0
    Electronegativity and the Periodic Table 0 0 0 0 0 0 0 0 0 0 0 0
    Electronic Diabatic States: Definition, Computation, and Applications 0 0 0 0 0 0 0 0 0 0 0 0
    Electronic Laboratory Notebooks 0 0 0 0 0 0 0 0 0 0 0 0
    Electronic Publishing of Scientific Manuscripts 0 0 0 0 0 0 0 0 0 0 0 0
    Electronic State 0 0 0 0 0 0 0 0 0 0 0 0
    Electronic Structure of Metal and Mixed Nonstoichiometric Clusters 0 0 0 0 0 0 0 0 0 0 0 0
    Electronic Wavefunctions Analysis 0 0 0 0 0 0 1 10 0 0 0 0
    Electrostatic Catalysis 0 0 0 0 0 0 0 0 0 0 0 0
    Electrostatic Potential 0 0 0 0 0 0 0 0 0 0 0 0
    Electrostatic Potentials: Chemical Applications 0 0 0 0 0 0 0 0 0 0 0 0
    Energy Gradient 0 0 0 0 0 0 0 0 0 0 0 0
    Energy Minimization 0 0 0 0 0 0 0 0 2 0 0 0
    Enthalpies of Hydrogenation 0 0 0 0 0 0 0 0 0 0 0 0
    Entropy from Quantum Chemical Computations 0 0 0 0 0 0 0 0 0 0 0 0
    Environment of a Membrane Protein 0 0 0 0 0 0 0 0 0 0 0 0
    Environmental Chemistry: QSAR 0 0 0 0 0 0 0 0 0 0 0 0
    Environmental Information Databases 0 0 0 0 0 0 1 5 0 0 0 0
    Equations of Motion (EOM) Methods for Computing Electron Affinities 0 0 0 0 0 0 0 0 0 0 0 0
    Equilibrium Geometry 0 0 0 0 0 0 0 0 0 0 0 0
    Ewald Method 0 0 0 0 0 0 0 0 0 0 0 0
    Exact Models 0 0 0 0 0 0 0 0 0 0 0 0
    Exchange Repulsion 0 0 0 0 0 0 0 0 1 0 0 0
    Excited State 0 0 0 0 0 0 0 0 0 0 0 0
    Experimental Data: Evaluation and Quality Control 0 0 0 0 0 0 0 0 0 0 0 0
    Experimental Design 0 0 0 0 0 0 0 0 0 0 0 0
    Expert System 0 0 0 0 0 0 0 0 0 0 0 0
    Extended Hückel Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Factual Database 0 0 0 0 0 0 0 0 0 0 0 0
    Factual Information Databases 0 0 0 0 0 0 0 0 0 0 0 0
    Fermi Hole 0 0 0 0 0 0 0 0 0 0 0 0
    Fermi Level 0 0 0 0 0 0 0 0 0 0 0 0
    Fermion 0 0 0 0 0 0 0 0 0 0 0 0
    Fingerprint Region 0 0 0 0 0 0 0 0 0 0 0 0
    Flops 0 0 0 0 0 0 0 0 0 0 0 0
    Fluxional Processes in Boranes and Carboranes 0 0 0 0 0 0 0 0 0 0 0 0
    Force Field 0 0 0 0 0 0 0 0 0 0 0 0
    Force Fields: A Brief Introduction 0 0 0 0 0 0 0 4 0 1 0 0
    Force Fields: A General Discussion 0 0 0 0 0 0 1 7 0 1 0 0
    Force Fields: CFF 0 0 0 0 0 0 0 0 0 0 0 0
    Force Fields: MM3 0 0 0 0 0 0 0 0 0 0 0 0
    Force Fields: MMFF94 0 0 0 0 0 0 0 0 0 0 0 0
    Fortran 0 0 0 0 0 0 0 0 1 0 0 0
    Forward Searching 0 0 0 0 0 0 0 0 0 0 0 0
    Four-Component Relativistic Electronic Structure Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Fourier Transformation 0 0 0 0 0 0 0 0 0 0 0 0
    Franck–Condon Principle 0 0 0 0 0 0 0 0 0 0 0 0
    Free Energy Calculations 0 0 0 0 0 0 0 0 1 0 0 0
    Free Energy Calculations: Methods and Applications 0 0 0 0 0 0 2 2 0 0 0 0
    Free Energy Changes in Solution 0 0 0 0 0 0 0 0 0 0 0 0
    Free Energy Perturbation (FEP) 0 0 0 0 0 0 0 0 0 0 0 0
    Free Energy Perturbation Calculations 0 0 0 0 0 0 1 3 0 0 0 0
    Free Energy Simulations 0 0 0 0 0 0 0 0 0 0 0 0
    Free Radical 0 0 0 0 0 0 0 0 0 0 0 0
    Frontier Orbital 0 0 0 0 0 0 0 0 0 0 0 0
    Full-text Database 0 0 0 0 0 0 0 0 0 0 0 0
    Fuzzy Methods in Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    G2 Theory 0 0 0 0 0 0 0 0 0 0 0 0
    GROMOS Force Field 0 0 0 0 0 0 0 0 0 0 0 0
    Gaussian-type Orbital (GTO) 0 0 0 0 0 0 0 0 0 0 0 0
    Geminal Functional Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Generalized Gradient Approximation Functionals 0 0 0 0 0 0 0 0 0 0 0 0
    Generalized Valence Bond (GVB) Method 0 0 0 0 0 0 0 0 0 0 0 0
    Genetic Algorithms: Introduction and Applications 0 0 0 0 0 0 0 0 0 0 0 0
    Genetic and Evolutionary Algorithms 0 0 0 0 0 0 0 0 0 0 0 0
    Geometry Optimization: 1 0 0 0 0 0 0 2 1 0 0 0 0
    Geometry Optimization: 2 0 0 0 0 0 0 0 0 0 0 0 0
    Gradient Norm 0 0 0 0 0 0 0 0 0 0 0 0
    Gradient Theory 0 0 0 0 0 0 3 2 0 3 0 0
    Graph 0 0 0 0 0 0 0 0 0 0 0 0
    Graph Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Graph Theory in Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Graphical User Interface (GUI) 0 0 0 0 0 0 0 0 0 0 0 0
    Green's Function Ionization Potentials in Semiempirical MO Theory 0 0 0 0 0 0 1 0 0 2 0 0
    Green's Functions and Propagators for Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Ground State 0 0 0 0 0 0 0 0 0 0 0 0
    Group Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Hückel Molecular Orbital (HMO) Theory 0 0 0 0 0 0 0 0 2 0 0 0
    Hückel's Rule 0 0 0 0 0 0 0 0 0 0 0 0
    Hadamard Transformation 0 0 0 0 0 0 0 0 0 0 0 0
    Half-electron Model 0 0 0 0 0 0 0 0 0 0 0 0
    Hamiltonian 0 0 0 0 0 0 0 0 1 0 0 0
    Hardware 0 0 0 0 0 0 0 0 0 0 0 0
    Harmonic Approximation 0 0 0 0 0 0 0 0 0 0 0 0
    Hash Coding 0 0 0 0 0 0 0 0 0 0 0 0
    Heat of Atomization 0 0 0 0 0 0 0 0 0 0 0 0
    Heat of Formation 0 0 0 0 0 0 0 0 1 0 0 0
    Heats of Formation 0 0 0 0 0 0 0 0 0 0 0 0
    Hessian Matrix 0 0 0 0 0 0 0 0 1 0 0 0
    Heterolytic Bond Cleavage 0 0 0 0 0 0 0 0 0 0 0 0
    High-throughput ‘Virtual’ Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    History of Computational Chemistry: A Personal View 0 0 0 0 0 0 1 0 0 0 0 0
    Homodesmotic Reaction 0 0 0 0 0 0 0 0 0 0 0 0
    Homolytic Bond Cleavage 0 0 0 0 0 0 0 0 0 0 0 0
    Hund's Rule 0 0 0 0 0 0 0 0 0 0 0 0
    Hybrid Methods 0 0 0 0 0 0 0 1 0 0 0 0
    Hybrid Orbital 0 0 0 0 0 0 0 0 0 0 0 0
    Hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) Methods 0 0 0 0 0 0 1 0 0 0 0 0
    Hybridization 0 0 0 0 0 0 0 0 0 0 0 0
    Hydrogen Bond 0 0 0 0 0 0 0 0 1 0 0 0
    Hydrogen Bonding: 1 0 0 0 0 0 0 1 0 0 0 0 0
    Hydrogen Bonding: 2 0 0 0 0 0 0 1 0 0 0 0 0
    Hydrogen Bonds: Semiempirical Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Hydrophobic Effect 0 0 0 0 0 0 1 3 0 0 0 0
    Hydrophobicity 0 0 0 0 0 0 0 0 1 0 0 0
    Hyperconjugation 0 0 0 0 0 0 2 1 0 1 0 0
    Hypercoordination 0 0 0 0 0 0 0 0 0 0 0 0
    Hyperfine Coupling 0 0 0 0 0 0 0 0 0 0 0 0
    Hyperpolarizability (of nth Order) 0 0 0 0 0 0 0 0 0 0 0 0
    Hypervalency 0 0 0 0 0 0 0 0 0 0 0 0
    INDO/S 0 0 0 0 0 0 0 0 0 0 0 0
    Imaginary Frequency 0 0 0 0 0 0 0 0 0 0 0 0
    Inductive Effect 0 0 0 0 0 0 0 0 1 0 0 0
    Inductive Learning 0 0 0 0 0 0 0 0 0 0 0 0
    Information 0 0 0 0 0 0 0 0 0 0 0 0
    Infrared Data Correlations with Chemical Structure 0 0 0 0 0 0 0 0 0 0 0 0
    Infrared Spectra Interpretation by the Characteristic Frequency Approach 0 0 0 0 0 0 0 0 0 0 0 0
    Inhibitor 0 0 0 0 0 0 0 0 0 0 0 0
    Inhouse 0 0 0 0 0 0 0 0 0 0 0 0
    Inorganic Chemistry Databases 0 0 0 0 0 0 0 0 0 0 0 0
    Inorganic Compound Representation 0 0 0 0 0 0 1 1 0 0 0 0
    Inorganic Three-dimensional Structure Databases 0 0 0 0 0 0 1 2 0 0 0 0
    Instability of the Hartree–Fock Solution 0 0 0 0 0 0 0 0 0 0 0 0
    Integrals of Electron Repulsion 0 0 0 0 0 0 1 0 0 0 0 0
    Integrals: Overlap 0 0 0 0 0 0 0 0 0 0 0 0
    Integrating the Classical Equations of Motion 0 0 0 0 0 0 0 0 0 0 0 0
    Intensities of Infrared and Raman Bands 0 0 0 0 0 0 0 0 0 0 0 0
    Interfaces: Liquid–Solid 0 0 0 0 0 0 1 2 0 0 0 0
    Intermolecular Interactions by Perturbation Theory 0 0 0 0 0 0 1 0 0 0 0 0
    Internal Rotation 0 0 0 0 0 0 0 0 0 0 0 0
    Internet 0 0 0 0 0 0 0 0 0 0 0 0
    Internet-based Computational Chemistry Tools 0 0 0 0 0 0 0 0 0 0 0 0
    Intersystem Crossing 0 0 0 0 0 0 0 0 0 0 0 0
    Intranet 0 0 0 0 0 0 0 0 0 0 0 0
    Ionic Bond 0 0 0 0 0 0 0 0 0 0 0 0
    Ionization Potential 0 0 0 0 0 0 0 0 1 0 0 0
    Irreducible Representation 0 0 0 0 0 0 0 0 0 0 0 0
    Isodesmic Reaction 0 0 0 0 0 0 0 0 0 0 0 0
    Isoelectronic Isogyric Reactions 0 0 0 0 0 0 0 0 0 0 0 0
    Isolobal Relationships 0 0 0 0 0 0 0 0 0 0 0 0
    Isotopomers 0 0 0 0 0 0 0 0 0 0 0 0
    Jahn–Teller Effect 0 0 0 0 0 0 0 0 2 0 0 0
    Java 0 0 0 0 0 0 0 0 0 0 0 0
    JavaScript 0 0 0 0 0 0 0 0 0 0 0 0
    Kernel Projector Matrices: Application to Leu1-zervamicin 0 0 0 0 0 0 0 0 0 0 0 0
    Knowledge 0 0 0 0 0 0 0 0 0 0 0 0
    Knowledge Base 0 0 0 0 0 0 0 0 0 0 0 0
    Koopmans' Theorem 0 0 0 0 0 0 0 0 0 0 0 0
    Laboratory Information Management Systems (LIMS) 0 0 0 0 0 0 0 0 0 0 0 0
    Lanthanides and Actinides 0 0 0 0 0 0 3 7 0 0 0 0
    Least Motion Principle 0 0 0 0 0 0 0 0 0 0 0 0
    Lewis Structure 0 0 0 0 0 0 0 0 0 0 0 0
    Linear Combination of Atomic Orbitals (LCAO) 0 0 0 0 0 0 0 0 0 0 0 0
    Linear Free Energy Relationships (LFER) 0 0 0 0 0 0 0 0 0 1 0 0
    Linear Notation 0 0 0 0 0 0 0 0 0 0 0 0
    Linear Scaling Methods for Electronic Structure Calculations 0 0 0 0 0 0 0 0 0 0 0 0
    Local Area Network (LAN) 0 0 0 0 0 0 0 0 0 0 0 0
    Localized MOSCF Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Localized Molecular Orbital (LMO) 0 0 0 0 0 0 0 0 0 0 0 0
    Locally Enhanced Sampling (LES) 0 0 0 0 0 0 0 0 0 0 0 0
    Logistic Function 0 0 0 0 0 0 0 0 0 0 0 0
    Møller–Plesset Perturbation Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Möbius System 0 0 0 0 0 0 0 0 0 0 0 0
    MCSTEP - A Multiconfigurational-based Spin Adapted Electron Propagator Approach for Ionization Potentials and Electron Affinities 0 0 0 0 0 0 0 0 0 0 0 0
    MNDO 0 0 0 0 0 0 0 0 0 0 0 0
    MNDO/d 0 0 0 0 0 0 0 0 0 0 0 0
    MSINDO 0 0 0 0 0 0 0 0 0 0 0 0
    Machine Learning Techniques in Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Macromolecular Structure Calculation and Refinement by Simulated Annealing: Methods and Applications 0 0 0 0 0 0 0 0 0 0 0 0
    Macromolecular Structures Determined using NMR Data 0 0 0 0 0 0 0 0 0 0 0 0
    Macroscopic Electrostatics: Calculation of Solvated Interactions and Macromolecular Titration 0 0 0 0 0 0 0 0 0 0 0 0
    Magnetic Circular Dichroism of π Systems 0 0 0 0 0 0 0 0 0 0 0 0
    Mapping 0 0 0 0 0 0 0 0 0 0 0 0
    Marcus Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Markush Structure Searching in Patents 0 0 0 0 0 0 2 0 0 1 0 0
    Materials Properties 0 0 0 0 0 0 2 9 0 0 0 0
    Maximum Common Substructure 0 0 0 0 0 0 0 0 0 0 0 0
    Mesomeric Effect 0 0 0 0 0 0 0 0 0 0 0 0
    Messenger 0 0 0 0 0 0 0 0 0 0 0 0
    Meta-database 0 0 0 0 0 0 0 0 0 0 0 0
    Metal Cation–Nucleic Acids Interactions 0 0 0 0 0 0 2 0 0 4 0 0
    Metal Complexes 0 0 0 0 0 0 0 0 0 0 0 0
    Microscopic Reversibility 0 0 0 0 0 0 0 0 0 0 0 0
    Mixed Quantum–Classical Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Complexes: Perturbations of Vibrational Spectra 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Docking and Structure-based Design 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Dynamics (MD) 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Dynamics and Hybrid Monte Carlo in Systems with Multiple Time Scales and Long-range Forces: Reference System Propagator Algorithms 0 0 0 0 0 0 1 2 0 0 0 0
    Molecular Dynamics: DNA 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Dynamics: Simulations of Nucleic Acids 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Dynamics: Studies of Lipid Bilayers 0 0 0 0 0 0 1 3 0 0 0 0
    Molecular Dynamics: Techniques and Applications to Proteins 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Magnetic Properties 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Mechanics (MM) 0 0 0 0 0 0 0 0 2 0 0 0
    Molecular Mechanics: Conjugated Systems 0 0 0 0 0 0 1 2 0 0 0 0
    Molecular Models: Visualization 0 0 0 0 0 0 3 7 0 1 0 0
    Molecular Orbital Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Photoionization 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Superposition 0 0 0 0 0 0 3 8 0 0 0 0
    Molecular Surface and Volume 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Surfaces and Solubility 0 0 0 0 0 0 0 0 0 0 0 0
    Monte Carlo 0 0 0 0 0 0 0 0 1 0 0 0
    Monte Carlo Quantum Methods for Electronic Structure 0 0 0 0 0 0 1 2 0 0 0 0
    Monte Carlo Simulations for Complex Fluids 0 0 0 0 0 0 0 0 0 0 0 0
    Monte Carlo Simulations for Liquids 0 0 0 0 0 0 0 0 0 0 0 0
    Monte Carlo Simulations for Polymers 0 0 0 0 0 0 0 0 0 0 0 0
    Morse Potential 0 0 0 0 0 0 0 0 0 0 0 0
    Multi-center Bond 0 0 0 0 0 0 0 0 0 0 0 0
    Multi-configurational SCF (MC SCF) Method 0 0 0 0 0 0 0 0 0 0 0 0
    Multiphoton Excitation 0 0 0 0 0 0 0 0 0 0 0 0
    Multiplicity 0 0 0 0 0 0 0 0 0 0 0 0
    NMR Chemical Shift Computation: Ab Initio 0 0 0 0 0 0 0 0 0 0 0 0
    NMR Chemical Shift Computation: Structural Applications 0 0 0 0 0 0 0 0 0 0 0 0
    NMR Data Correlation with Chemical Structure 0 0 0 0 0 0 0 0 0 0 0 0
    NMR Refinement 0 0 0 0 0 0 0 0 0 0 0 0
    NMR Scalar Couplings and Molecular Interactions 0 0 0 0 0 0 0 0 0 0 0 0
    NMR of Transition Metal Compounds 0 0 0 0 0 0 0 0 0 0 0 0
    Natural Atomic Orbital (NAO) 0 0 0 0 0 0 0 0 1 0 0 0
    Natural Bond Orbital (NBO) 0 0 0 0 0 0 0 0 1 0 0 0
    Natural Bond Orbital Methods 0 0 0 0 0 0 0 4 0 1 0 0
    Natural Orbital 0 0 0 0 0 0 0 0 0 0 0 0
    Natural Orbitals 0 0 0 0 0 0 0 0 0 0 0 0
    Natural Transition Orbitals 0 0 0 0 0 0 0 0 0 0 0 0
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    Neural Networks in Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Nodal Plane 0 0 0 0 0 0 0 0 0 0 0 0
    Nomenclature Searching 0 0 0 0 0 0 0 0 0 0 0 0
    Nomenclature: Automatic Generation and Conversion 0 0 0 0 0 0 0 0 0 0 0 0
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    Noncrossing Rule 0 0 0 0 0 0 0 0 0 0 0 0
    Normal Modes 0 0 0 0 0 0 0 0 0 0 0 0
    Normalization 0 0 0 0 0 0 0 0 0 0 0 0
    Nucleic Acid Conformation and Flexibility: Modeling Using Molecular Mechanics 0 0 0 0 0 0 0 0 0 0 0 0
    Nucleic Acid Force Fields 0 0 0 0 0 0 0 0 0 0 0 0
    Nucleic Acids: Qualitative Modeling 0 0 0 0 0 0 0 0 0 0 0 0
    Numerical Database 0 0 0 0 0 0 0 0 0 0 0 0
    Numerical Hartree–Fock Methods for Molecules 0 0 0 0 0 0 0 0 0 0 0 0
    OPLS Force Fields 0 0 0 0 0 0 0 0 0 0 0 0
    Object–Relational Database 0 0 0 0 0 0 0 0 0 0 0 0
    Object-oriented Database 0 0 0 0 0 0 0 0 0 0 0 0
    Object-oriented Programming 0 0 0 0 0 0 0 3 0 0 0 0
    Octanol/Water Partition Coefficients 0 0 0 0 0 0 0 0 0 0 0 0
    Octet Rule 0 0 0 0 0 0 0 0 0 0 0 0
    Online 0 0 0 0 0 0 0 0 0 0 0 0
    Online Databases in Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
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    Overlap Integral 0 0 0 0 0 0 0 0 0 0 0 0
    PL/I 0 0 0 0 0 0 0 0 0 0 0 0
    PM3 0 0 0 0 0 0 0 0 0 0 0 0
    PRDDO 0 0 0 0 0 0 0 0 0 0 0 0
    Pairing Theorem 0 0 0 0 0 0 0 0 0 0 0 0
    Parallel Processing 0 0 0 0 0 0 0 0 0 0 0 0
    Parallel Processing for Ab Initio Quantum Mechanical Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Parameterization of Semiempirical MO Methods 0 0 0 0 0 0 1 0 0 0 0 0
    Pariser–Parr–Pople (PPP) Method 0 0 0 0 0 0 0 0 0 0 0 0
    Partial Least Squares Projections to Latent Structures (PLS) in Chemistry 0 0 0 0 0 0 1 0 0 0 0 0
    Particle Mesh Ewald Method 0 0 0 0 0 0 0 0 0 0 0 0
    Path Integral Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Pauli Exclusion Principle 0 0 0 0 0 0 0 0 0 0 0 0
    Peierls Distortion 0 0 0 0 0 0 0 0 0 0 0 0
    Pericyclic Reaction 0 0 0 0 0 0 0 0 0 0 0 0
    Pericyclic Reactions: The Diels–Alder Reaction 0 0 0 0 0 0 0 2 0 0 0 0
    Perl 0 0 0 0 0 0 0 0 0 0 0 0
    Permeation of Lipid Membranes: Molecular Dynamics Simulations 0 0 0 0 0 0 0 0 0 0 0 0
    Pharmacophore 0 0 0 0 0 0 0 0 0 0 0 0
    Pharmacophore and Drug Discovery 0 0 0 0 0 0 0 0 0 0 0 0
    Phonon 0 0 0 0 0 0 0 0 0 0 0 0
    Photochemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Photodissociation Dynamics 0 0 0 0 0 0 0 0 0 0 0 0
    Photon 0 0 0 0 0 0 0 0 0 0 0 0
    Platonic Polyhedra 0 0 0 0 0 0 0 0 0 0 0 0
    Poisson–Boltzmann Equation 0 0 0 0 0 0 0 0 1 0 0 0
    Poisson–Boltzmann Type Equations: Numerical Methods 0 0 0 0 0 0 0 7 0 1 0 0
    Polar Organometallic Chemistry 0 0 0 0 0 0 0 4 0 0 0 0
    Polarizability 0 0 0 0 0 0 0 0 1 0 0 0
    Polarization 0 0 0 0 0 0 0 0 1 0 0 0
    Polymer Brushes 0 0 0 0 0 0 1 3 0 0 0 0
    Polymers: Melts and Blends 0 0 0 0 0 0 1 0 0 0 0 0
    Polymers: Semiempirical Calculations 0 0 0 0 0 0 0 0 0 0 0 0
    Polymers: Structural Representation 0 0 0 0 0 0 1 1 0 0 0 0
    Population Analyses for Semiempirical Methods 0 0 0 0 0 0 2 8 0 0 0 0
    Potential Energy (Hyper)Surface (PES) 0 0 0 0 0 0 0 0 1 0 0 0
    Precursor 0 0 0 0 0 0 0 0 0 0 0 0
    Primary Structure 0 0 0 0 0 0 0 0 0 0 0 0
    Protein Data Bank (PDB): A Database of 3D Structural Information of Biological Macromolecules 0 0 0 0 0 0 0 0 0 0 0 0
    Protein Design Concepts 0 0 0 0 0 0 0 0 0 0 0 0
    Protein Folding and Optimization Algorithms 0 0 0 0 0 0 0 0 0 0 0 0
    Protein Force Fields 0 0 0 0 0 0 1 1 0 0 0 0
    Protein Modeling 0 0 0 0 0 0 0 0 0 0 0 0
    Protein Modeling: Folding « Unfolding Dynamics 0 0 0 0 0 0 0 0 0 0 0 0
    Protein Structure Prediction in 1D, 2D, and 3D 0 0 0 0 0 0 0 0 0 0 0 0
    Protein Structure and Stability: Database-derived Potentials and Prediction 0 0 0 0 0 0 0 0 0 0 0 0
    Protein–Ligand Interactions: Knowledge-Based Methods 0 0 0 0 0 0 1 0 0 0 0 0
    Protein–Nucleic Acid Interactions 0 0 0 0 0 0 1 2 0 0 0 0
    Proteins, Blue Copper: Electronic Spectra 0 0 0 0 0 0 1 0 0 0 0 0
    Proton Affinities 0 0 0 0 0 0 1 0 0 0 0 0
    Proton Transfers Involving Anions and Dianions 0 0 0 0 0 0 0 0 0 0 0 0
    Pseudospectral Methods in Ab Initio Quantum Chemistry 0 0 0 0 0 0 1 4 0 0 0 0
    Python 0 0 0 0 0 0 0 0 0 0 0 0
    QM/MM 0 0 0 0 0 0 0 0 1 0 0 0
    QSAR 0 0 0 0 0 0 0 0 0 0 0 0
    Quality Control, Data Analysis 0 0 0 0 0 0 0 0 0 0 0 0
    Quantitative Structure–Activity Relationships in Drug Design 0 0 0 0 0 0 1 0 0 3 0 0
    Quantitative Structure–Property Relationships (QSPR) 0 0 0 0 0 0 0 0 0 0 0 0
    Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials 0 0 0 0 0 0 0 0 0 0 0 0
    Quantum Mechanics/Molecular Mechanics (QM/MM) 0 0 0 0 0 0 0 0 0 0 0 0
    Quantum Number 0 0 0 0 0 0 0 0 0 0 0 0
    Quantum Rate Constant Calculations for Polyatomic Reactions 0 0 0 0 0 0 0 0 0 0 0 0
    Quantum Scattering Studies of Reactions 0 0 0 0 0 0 0 0 0 0 0 0
    RESPA 0 0 0 0 0 0 0 0 0 0 0 0
    Radiationless Transition 0 0 0 0 0 0 0 0 0 0 0 0
    Rates of Chemical Reactions 0 0 0 0 0 0 0 0 0 0 0 0
    Reaction Classification 0 0 0 0 0 0 0 0 0 0 0 0
    Reaction Databases 0 0 0 0 0 0 0 0 0 0 0 0
    Reaction Mechanisms in Heterocyclic Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Reaction Path Following 0 0 0 0 0 0 0 0 0 0 0 0
    Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms 0 0 0 0 0 0 0 0 0 0 0 0
    Reactive Scattering of Polyatomic Molecules 0 0 0 0 0 0 0 0 0 0 0 0
    Recent Advances in Relativistic Density Functional Methods 0 0 0 0 0 0 1 0 0 0 0 0
    Reduced Representations 0 0 0 0 0 0 0 0 0 0 0 0
    Reduced Scaling Electron Correlation Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Relational Database 0 0 0 0 0 0 0 0 0 0 0 0
    Relativistic Ab Initio Theory using the Regular Approximation 0 0 0 0 0 0 1 0 0 1 0 0
    Relativistic Effective Core Potential Techniques for Molecules Containing Very Heavy Atoms 0 0 0 0 0 0 0 0 0 0 0 0
    Relativistic Effects of the Superheavy Elements 0 0 0 0 0 0 0 0 0 0 0 0
    Relativistic Theory and Applications 0 0 0 0 0 0 1 0 0 0 0 0
    Renner Effect 0 0 0 0 0 0 0 0 0 0 0 0
    Resonance Hybrid 0 0 0 0 0 0 0 0 0 0 0 0
    Resonance Integral 0 0 0 0 0 0 0 0 0 0 0 0
    Retrieval 0 0 0 0 0 0 0 0 0 0 0 0
    Retrosynthetic Search 0 0 0 0 0 0 0 0 0 0 0 0
    Ring Perception 0 0 0 0 0 0 0 0 0 0 0 0
    Ring-strain Energy 0 0 0 0 0 0 0 0 1 0 0 0
    Rotational Barriers and Molecular Mechanics Corrections 0 0 0 0 0 0 0 0 0 0 0 0
    Rotational Barriers: Ab Initio Computations 0 0 0 0 0 0 0 0 0 0 0 0
    Rotational Barriers: Barrier Origins 0 0 0 0 0 0 0 0 0 0 0 0
    Rydberg Orbital 0 0 0 0 0 0 0 0 0 0 0 0
    SAM1 0 0 0 0 0 0 0 0 0 0 0 0
    SINDO1: Parameterization and Application 0 0 0 0 0 0 0 0 0 0 0 0
    Saddle Point 0 0 0 0 0 0 0 0 0 0 0 0
    Scaled Particle Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Scaling Factor 0 0 0 0 0 0 0 0 0 0 0 0
    Schrödinger Equation 0 0 0 0 0 0 0 0 2 0 0 0
    Secondary Structure 0 0 0 0 0 0 0 0 0 0 0 0
    Secular Determinant 0 0 0 0 0 0 0 0 0 0 0 0
    Secular Equation 0 0 0 0 0 0 0 0 0 0 0 0
    Selection Rule 0 0 0 0 0 0 0 0 0 0 0 0
    Self-Consistent Hybrid Method: Theory and Applications to Ultrafast Electron Transfer Reactions in Condensed Phases 0 0 0 0 0 0 1 0 0 0 0 0
    Self-consistent Reaction Field Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Self-consistent Reaction Field Methods: Cavities 0 0 0 0 0 0 0 0 0 0 0 0
    Semiempirical Methods: Integrals and Scaling 0 0 0 0 0 0 0 0 0 0 0 0
    Semiempirical Methods: Transition Metals 0 0 0 0 0 0 0 0 0 0 0 0
    Semiempirical Vibrational Frequencies (Including Scaling) 0 0 0 0 0 0 0 0 0 0 0 0
    Sequence 0 0 0 0 0 0 0 0 0 0 0 0
    Shape Analysis 0 0 0 0 0 0 0 0 0 0 0 0
    Silylenes 0 0 0 0 0 0 1 1 0 1 0 0
    Simulated Annealing 0 0 0 0 0 0 0 0 0 0 0 0
    Size-consistency 0 0 0 0 0 0 0 0 0 0 0 0
    Size-extensivity 0 0 0 0 0 0 0 0 0 0 0 0
    Slater Determinant 0 0 0 0 0 0 0 0 0 0 0 0
    Slater-type Atomic Orbital (STO) 0 0 0 0 0 0 0 0 0 0 0 0
    Software 0 0 0 0 0 0 0 0 1 0 0 0
    Solvation 0 0 0 0 0 0 0 1 0 0 0 0
    Solvation Energy 0 0 0 0 0 0 0 0 0 0 0 0
    Solvation: Carbohydrates 0 0 0 0 0 0 1 0 0 0 0 0
    Solvation: Modeling 0 0 0 0 0 0 1 2 0 0 0 0
    Spectroscopic Databases 0 0 0 0 0 0 0 0 0 0 0 0
    Spectroscopy: Applications 0 0 0 0 0 0 1 0 0 0 0 0
    Spectroscopy: Computational Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Spherical Harmonic 0 0 0 0 0 0 0 0 0 0 0 0
    Spin Contamination 0 0 0 0 0 0 0 0 0 0 0 0
    Spin Density 0 0 0 0 0 0 0 0 0 0 0 0
    Spin Polarization 0 0 0 0 0 0 0 0 0 0 0 0
    Spin Projection 0 0 0 0 0 0 0 0 1 0 0 0
    Spin–Orbit Coupling 0 0 0 0 0 0 0 0 1 0 0 0
    Spin–Orbital 0 0 0 0 0 0 0 0 0 0 0 0
    Spin-coupled Theory 0 0 0 0 0 0 1 0 0 0 0 0
    Stable Eclipsed Conformations 0 0 0 0 0 0 0 0 0 0 0 0
    Standard Exchange Formats for Spectral Data 0 0 0 0 0 0 0 0 0 0 0 0
    Starting Material 0 0 0 0 0 0 0 0 0 0 0 0
    State to State Reactive Scattering 0 0 0 0 0 0 0 0 0 0 0 0
    Stationary Point 0 0 0 0 0 0 0 0 0 0 0 0
    Stationary State 0 0 0 0 0 0 0 0 0 0 0 0
    Statistical Adiabatic Channel Models 0 0 0 0 0 0 0 0 0 0 0 0
    Stereochemistry: Representation and Manipulation 0 0 0 0 0 0 0 0 0 0 0 0
    Strain Energy 0 0 0 0 0 0 0 0 1 0 0 0
    Strategy 0 0 0 0 0 0 0 0 0 0 0 0
    Structural Chemistry: Application of Mathematics 0 0 0 0 0 0 0 0 0 0 0 0
    Structural Similarity Measures for Database Searching 0 0 0 0 0 0 0 0 0 0 0 0
    Structure Databases 0 0 0 0 0 0 0 0 0 0 0 0
    Structure Determination by Computer-based Spectrum Interpretation 0 0 0 0 0 0 0 0 0 0 0 0
    Structure Generators 0 0 0 0 0 0 0 0 0 0 0 0
    Structure Representation 0 0 0 0 0 0 1 0 0 11 0 0
    Structure and Substructure Searching 0 0 0 0 0 0 0 0 0 0 0 0
    Structure–Activity Relationships in Modeling Nucleic Acid Ligand Interactions 0 0 0 0 0 0 0 0 0 0 0 0
    Substrate 0 0 0 0 0 0 0 0 0 0 0 0
    Substructure Searching 0 0 0 0 0 0 0 0 0 0 0 0
    Supercomputer 0 0 0 0 0 0 0 0 0 0 0 0
    Supercritical Fluids: Kinetics 0 0 0 0 0 0 0 0 0 0 0 0
    Supercritical Water and Aqueous Solutions: Molecular Simulation 0 0 0 0 0 0 1 0 0 0 0 0
    Superfamily Analysis: Understanding Protein Function from Structure and Sequence 0 0 0 0 0 0 4 0 0 1 0 0
    Superheavy Elements – Chemistry and Spectroscopy 0 0 0 0 0 0 0 0 0 0 0 0
    Supervised Learning 0 0 0 0 0 0 0 0 0 0 0 0
    Surface Chemical Bond 0 0 0 0 0 0 1 6 0 0 0 0
    Sweeteners 0 0 0 0 0 0 0 0 0 0 0 0
    Symmetric Group 0 0 0 0 0 0 0 0 0 0 0 0
    Symmetry Element 0 0 0 0 0 0 0 0 1 0 0 0
    Symmetry Operation 0 0 0 0 0 0 0 0 0 0 0 0
    Symmetry and Chirality: Continuous Measures 0 0 0 0 0 0 0 0 0 0 0 0
    Symmetry in Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Symmetry in Hartree–Fock Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Symmetry-derived Methods for Obtaining Graph Spectra 0 0 0 0 0 0 0 0 0 0 0 0
    Synchronous Reaction 0 0 0 0 0 0 0 0 0 0 0 0
    Synthesis Design 0 0 0 0 0 0 1 0 0 0 0 0
    Synthesis Tree 0 0 0 0 0 0 0 0 0 0 0 0
    Systematic and Random Search Methods for Finding Conformers of Molecules 0 0 0 0 0 0 0 0 0 0 0 0
    TURBOMOLE 0 0 0 0 0 0 0 0 0 0 0 0
    Target Structure 0 0 0 0 0 0 0 0 0 0 0 0
    Tautomeric Properties of Nucleic Acid Bases: Ab Initio Study 0 0 0 0 0 0 0 0 0 0 0 0
    Tcl, Tk 0 0 0 0 0 0 0 0 1 0 0 0
    Teaching Computational Chemistry 0 0 0 0 0 0 0 1 0 0 0 0
    Teaching Computational Chemistry to Undergraduate Students 0 0 0 0 0 0 0 0 0 0 0 0
    Tertiary Structure 0 0 0 0 0 0 0 0 0 0 0 0
    Textual Database 0 0 0 0 0 0 0 0 0 0 0 0
    The Calculation of Electric Field Gradients by ab initio Methods, and Their Relationship to Experimental Nuclear Quadrupole Coupling Constants 0 0 0 0 0 0 1 8 0 0 1 0
    The Current State of Electronic Publishing of Scientific Manuscripts 0 0 0 0 0 0 0 0 0 0 0 0
    The Empirical Valence Bond (EVB) Method 0 0 0 0 0 0 3 0 0 2 0 0
    Thermodynamic Integration (TI) 0 0 0 0 0 0 0 0 1 0 0 0
    Three-dimensional Structure Generation: Automation 0 0 0 0 0 0 0 0 0 0 0 0
    Three-dimensional Structure Searching 0 0 0 0 0 0 0 0 0 0 0 0
    Tight-Binding Density Functional Theory 0 0 0 0 0 0 2 0 0 4 0 0
    Time Correlation Functions 0 0 0 0 0 0 0 0 0 0 0 0
    Time-dependent Multiconfigurational Hartree Method 0 0 0 0 0 0 0 0 0 0 0 0
    Topological Indices 0 0 0 0 0 0 0 0 0 0 0 0
    Topological Methods in Chemical Structure and Bonding 0 0 0 0 0 0 0 0 0 0 0 0
    Topological Representation 0 0 0 0 0 0 0 0 0 0 0 0
    Topology 0 0 0 0 0 0 0 0 0 0 0 0
    Total Energy of a System 0 0 0 0 0 0 0 0 0 0 0 0
    Trajectory Simulations of Molecular Collisions: Classical Treatment 0 0 0 0 0 0 0 0 0 0 0 0
    Transition Metal Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Transition Metals: Applications 0 0 0 0 0 0 0 0 0 0 0 0
    Transition State Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Transition States in Organic Chemistry: Ab Initio 0 0 0 0 0 0 1 0 0 1 0 0
    Transition Structure Optimization Techniques 0 0 0 0 0 0 0 0 0 0 0 0
    Tree 0 0 0 0 0 0 0 0 0 0 0 0
    Tunneling Effect 0 0 0 0 0 0 0 0 0 0 0 0
    Uncertainty Principle (Heisenberg Principle) 0 0 0 0 0 0 0 0 0 0 0 0
    Unimolecular Reaction Dynamics 0 0 0 0 0 0 1 0 0 2 0 0
    Unit Cell 0 0 0 0 0 0 0 0 0 0 0 0
    Unitary Group 0 0 0 0 0 0 0 0 1 0 0 0
    United Atom Model 0 0 0 0 0 0 0 0 1 0 0 0
    Unsupervised Learning 0 0 0 0 0 0 0 0 0 0 0 0
    VBCI: A Valence Bond Configuration Interaction Method that Includes Dynamic Correlation 0 0 0 0 0 0 3 1 0 0 0 0
    Valence Bond (VB) Theory 0 0 0 0 0 0 0 0 1 0 0 0
    Valence Bond Curve Crossing Models 0 0 0 0 0 0 1 1 0 0 0 0
    Valence Bond Self-consistent Field (VBSCF) 0 0 0 0 0 0 0 0 0 0 0 0
    Valence Shell Electron Pair Repulsion (VSEPR) Theory 0 0 0 0 0 0 0 0 1 0 0 0
    Variational Principle 0 0 0 0 0 0 0 0 0 0 0 0
    Vibrational Energy Level Calculations 0 0 0 0 0 0 0 0 0 0 0 0
    Vibrational Spectra from Quasiclassical Direct Ab Initio Dynamics 0 0 0 0 0 0 0 0 0 0 0 0
    Vibronic Dynamics in Polyatomic Molecules 0 0 0 0 0 0 0 1 0 0 0 0
    Vibronic Interactions 0 0 0 0 0 0 0 0 0 0 0 0
    Virial Theorem 0 0 0 0 0 0 0 0 0 0 0 0
    Walsh Diagram 0 0 0 0 0 0 0 0 0 0 0 0
    Walsh's Rules 0 0 0 0 0 0 0 0 0 0 0 0
    Water Clusters 0 0 0 0 0 0 0 0 0 0 0 0
    Wave Packets 0 0 0 0 0 0 0 0 0 0 0 0
    Wave Vector 0 0 0 0 0 0 0 0 0 0 0 0
    Wavefunction 0 0 0 0 0 0 0 0 0 0 0 0
    Wavefunctions and Chemical Bonding: Interpretation 0 0 0 0 0 0 1 0 0 1 0 0
    Wavelet Transforms 0 0 0 0 0 0 0 0 0 0 0 0
    Woodward–Hoffmann Rules 0 0 0 0 0 0 0 0 1 0 0 0
    Workstation 0 0 0 0 0 0 0 0 1 0 0 0
    X-Ray Crystallographic Analysis and Semiempirical Computations 0 0 0 0 0 0 1 2 0 0 0 0
    Zeolites: Applications of Computational Methods 0 0 0 0 0 0 1 1 0 0 0 0
    Zero Differential Overlap (ZDO) Approximation 0 0 0 0 0 0 0 0 0 0 0 0
    Zero-point Vibrational Energy (ZPE or ZPVE) 0 0 0 0 0 0 0 0 0 0 0 0
    r12-Dependent Wavefunctions 0 0 0 0 0 0 0 0 0 0 0 0
    rms (Root Mean Square) 0 0 0 0 0 0 0 0 0 0 0 0
    van derWaals Interaction 0 0 0 0 0 0 0 0 1 0 0 0
    van derWaals Molecules 0 0 0 0 0 0 0 0 1 0 0 0
    Total 0 0 0 0 0 0 128 194 107 55 1 0


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    Usage activity for March 2007

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    Usage activity for January to March 2007

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    Usage activity to date for 2007

    User Sessions Hits Searches TOCs (by a-z) TOCs (by subject) List of Definitions) Abstracts (total) Full-text (total) Definitions Access- Denieds Article Select PPV
    March 194 725 7 83 46 12 134 194 107 55 1 0
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    Full-text (total) for each article for January to March 2007

    ACES II 4
    AM1 0
    AMBER: A Program for Simulation of Biological and Organic Molecules 10
    Ab Initio 0
    Abelian Group 0
    Absolute Electronegativity 0
    Absolute Hardness (η) 0
    Absolute Softness (σ) 0
    Adiabatic Reaction 0
    Aggregate 0
    Agonist 0
    Agostic Interaction 0
    Algorithm 0
    Alignment 0
    All-atom Model 0
    Alternant or Alternating Hydrocarbon 0
    Anharmonic Molecular Force Fields 0
    Anomeric Effect 0
    Antagonist 0
    Antibonding Molecular Orbital 0
    Antisymmetry Principle 0
    Aqueous Interfaces 0
    Artificial Intelligence in Chemistry 7
    Atomic Charge 0
    Atomic Units 0
    Atoms in Molecules 48
    Aufbau Principle 0
    Autocorrelation 0
    Automerization 0
    Avoided Crossing 0
    BOVB 0
    Back-donation 0
    Backward Searching 0
    Basis Set Superposition Error (BSSE) 0
    Basis Sets: Correlation Consistent Sets 6
    Benchmark 0
    Benchmark Studies on Small Molecules 3
    Bent's Rule 0
    Bibliographic Database 0
    Bifurcation 0
    Binding Energy 0
    Bioactive Conformation 0
    Biodegradation: Expert Systems 0
    Biomembranes: Modeling 2
    Bit String (or Bit Vector) 0
    Bond Dissociation Energy (BDE) 0
    Bond Energy 0
    Bond Length 0
    Bond Orbital 0
    Bond Resonance Energy (BRE) 0
    Bond Stretch Isomers 0
    Bonding and Bonding Perturbation in Ion-molecule Interactions in the Gas Phase 0
    Born–Oppenheimer Approximation 0
    Boson 0
    Brillouin Theorem 0
    Brillouin–Wigner Expansions for Molecular Electronic Structure 0
    Brownian Dynamics 0
    Brueckner Doubles Method and its Application to Simple Systems 0
    C 0
    C++ 0
    CD-ROM 0
    CHARMM: The Energy Function and Its Parameterization 5
    COSMO and COSMO-RS 0
    Cambridge Structural Database 4
    Canonical Molecular Orbital 0
    Canonical Numbering and Constitutional Symmetry 1
    Carbenes: A Testing Ground for Electronic Structure Methods 0
    Carbocation Force Fields 0
    Carbocation Stabilities: Comparison of Theory and Experiment 0
    Carbohydrate Force Fields 2
    Carbohydrates 1
    Catalyst Design 1
    Cationic Transition Metal Arene Interactions 0
    Charge Distribution Calculations: Alternative Approaches 0
    Charge Flux 0
    Chemical Abstracts Service Information System 2
    Chemical Bond 0
    Chemical Engineering: Databases 2
    Chemical Engineering: Expert Systems 0
    Chemical Reaction Systems Model Reduction 0
    Chemical Safety Information Databases 1
    Chemometrics: Multivariate View on Chemical Problems 5
    Chirality 0
    Chromatography: Processing of Information 0
    Circular Dichroism: Electronic 2
    Circular Dichroism: Vibrational 1
    Classical Dynamics of Nonequilibrium Processes in Fluids 0
    Classical Trajectory Simulations: Final Conditions 0
    Classical Trajectory Simulations: Initial Conditions 0
    Closed Shell Molecular System 0
    Cluster Analysis 0
    Code 0
    Coherent Control of Molecular Dynamics 0
    Combinatorial Chemistry 0
    Combinatorial Libraries: Structure–Activity Analysis 1
    Combinatorics of Small Molecular Structures 0
    Combined Quantum Mechanical and Molecular Mechanical Potentials 16
    Combined Quantum Mechanics and Molecular Mechanics Approaches to Chemical and Biochemical Reactivity 0
    Comparative Molecular Field Analysis (CoMFA) 6
    Competitive Inhibitor 0
    Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) 0
    Compound Selection 0
    Computational Prediction of Intestinal Absorption 1
    Computer Graphics 0
    Computer Graphics and Molecular Modeling 0
    Concerted Reaction 0
    Condensed-phase Electronic Systems: Path Integral Simulations 0
    Configuration 0
    Configuration Interaction 3
    Configuration Interaction: Corrections for Size-Consistency 3
    Configuration Interaction: PCI-X and Applications 0
    Configuration Interaction: Semiempirical Calculations 0
    Configuration State Function 0
    Conformational Analysis 0
    Conformational Analysis: 1 0
    Conformational Analysis: 2 0
    Conformational Analysis: 3 0
    Conformational Analysis: Homotopy 0
    Conformational Flexibility in 3D Structure Searching 0
    Conformational Sampling 0
    Conformational Search: Linear Chains 0
    Conformational Search: Medium-sized Molecules 0
    Conformational Search: Proteins 1
    Conjugation 0
    Conservation of Orbital SymmetryConservation of Orbital Symmetry 0
    Continuum Models 0
    Continuum Solvation 0
    Control of Microworld Chemical and Physical Processes 0
    Coordination Number 0
    Core–Valence Correlation Effects 0
    Correlation Corrections for the Band Structure of Periodic Polymers 0
    Correlation Diagram 0
    Correlation Time 0
    Coulomb Repulsion 0
    Coupled-cluster Theory 1
    Covalent Bond 0
    Crystal Field 0
    Crystal Orbital Overlap Population (COOP) 0
    Crystal Structure Calculations: 1 0
    Crystal Structure Calculations: 2 0
    Cyclodextrins 1
    DNA Bases and Base Pairs: Ab Initio Calculations 1
    De Novo Design Systems 0
    De Novo Ligand Design 0
    Deductive Learning 0
    Degeneracy 0
    Delocalization 0
    Delocalization Energy (DE) 0
    Density Functional Applications 0
    Density Functional Theory (DFT), Hartree–Fock (HF), and the Self-consistent Field 7
    Density Functional Theory Applications to Transition Metal Problems 1
    Density Matrix 0
    Density of States (DOS) 0
    Design of Compounds for Physical Methods 0
    Diabatic Reaction 0
    Diffuse Functions 0
    Dipole Moment 0
    Diradicals 0
    Distance Geometry: Theory, Algorithms, and Chemical Applications 0
    Diversity of Chemical Libraries 0
    Divide and Conquer for Semiempirical MO Methods 0
    Docking 0
    Dopamine Agonists, Antagonists, and Reuptake Blockers 0
    Drug Design 10
    Dynamic Properties 0
    ECEPP: Empirical Conformational Energy Program for Peptides 1
    ESR Hyperfine Calculations 0
    Eigenvalues 0
    Electron Configuration 0
    Electron Correlation 0
    Electron Transfer Calculations 2
    Electron–Molecule Scattering 0
    Electronegativity and the Periodic Table 0
    Electronic Diabatic States: Definition, Computation, and Applications 0
    Electronic Laboratory Notebooks 0
    Electronic Publishing of Scientific Manuscripts 0
    Electronic State 0
    Electronic Structure of Metal and Mixed Nonstoichiometric Clusters 0
    Electronic Wavefunctions Analysis 10
    Electrostatic Catalysis 0
    Electrostatic Potential 0
    Electrostatic Potentials: Chemical Applications 0
    Energy Gradient 0
    Energy Minimization 0
    Enthalpies of Hydrogenation 0
    Entropy from Quantum Chemical Computations 0
    Environment of a Membrane Protein 0
    Environmental Chemistry: QSAR 1
    Environmental Information Databases 7
    Equations of Motion (EOM) Methods for Computing Electron Affinities 0
    Equilibrium Geometry 0
    Ewald Method 0
    Exact Models 1
    Exchange Repulsion 0
    Excited State 0
    Experimental Data: Evaluation and Quality Control 0
    Experimental Design 0
    Expert System 0
    Extended Hückel Theory 0
    Factual Database 0
    Factual Information Databases 1
    Fermi Hole 0
    Fermi Level 0
    Fermion 0
    Fingerprint Region 0
    Flops 0
    Fluxional Processes in Boranes and Carboranes 0
    Force Field 0
    Force Fields: A Brief Introduction 6
    Force Fields: A General Discussion 7
    Force Fields: CFF 0
    Force Fields: MM3 0
    Force Fields: MMFF94 0
    Fortran 0
    Forward Searching 0
    Four-Component Relativistic Electronic Structure Theory 0
    Fourier Transformation 0
    Franck–Condon Principle 0
    Free Energy Calculations 0
    Free Energy Calculations: Methods and Applications 2
    Free Energy Changes in Solution 0
    Free Energy Perturbation (FEP) 0
    Free Energy Perturbation Calculations 3
    Free Energy Simulations 0
    Free Radical 0
    Frontier Orbital 0
    Full-text Database 0
    Fuzzy Methods in Chemistry 0
    G2 Theory 0
    GROMOS Force Field 0
    Gaussian-type Orbital (GTO) 0
    Geminal Functional Theory 0
    Generalized Gradient Approximation Functionals 1
    Generalized Valence Bond (GVB) Method 0
    Genetic Algorithms: Introduction and Applications 3
    Genetic and Evolutionary Algorithms 4
    Geometry Optimization: 1 1
    Geometry Optimization: 2 0
    Gradient Norm 0
    Gradient Theory 2
    Graph 0
    Graph Theory 0
    Graph Theory in Chemistry 4
    Graphical User Interface (GUI) 0
    Green's Function Ionization Potentials in Semiempirical MO Theory 0
    Green's Functions and Propagators for Chemistry 0
    Ground State 0
    Group Theory 0
    Hückel Molecular Orbital (HMO) Theory 0
    Hückel's Rule 0
    Hadamard Transformation 0
    Half-electron Model 0
    Hamiltonian 0
    Hardware 0
    Harmonic Approximation 0
    Hash Coding 0
    Heat of Atomization 0
    Heat of Formation 0
    Heats of Formation 3
    Hessian Matrix 0
    Heterolytic Bond Cleavage 0
    High-throughput ‘Virtual’ Chemistry 0
    History of Computational Chemistry: A Personal View 0
    Homodesmotic Reaction 0
    Homolytic Bond Cleavage 0
    Hund's Rule 0
    Hybrid Methods 2
    Hybrid Orbital 0
    Hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) Methods 0
    Hybridization 0
    Hydrogen Bond 0
    Hydrogen Bonding: 1 0
    Hydrogen Bonding: 2 0
    Hydrogen Bonds: Semiempirical Methods 0
    Hydrophobic Effect 3
    Hydrophobicity 0
    Hyperconjugation 1
    Hypercoordination 0
    Hyperfine Coupling 0
    Hyperpolarizability (of nth Order) 0
    Hypervalency 0
    INDO/S 0
    Imaginary Frequency 0
    Inductive Effect 0
    Inductive Learning 0
    Information 0
    Infrared Data Correlations with Chemical Structure 0
    Infrared Spectra Interpretation by the Characteristic Frequency Approach 1
    Inhibitor 0
    Inhouse 0
    Inorganic Chemistry Databases 1
    Inorganic Compound Representation 1
    Inorganic Three-dimensional Structure Databases 2
    Instability of the Hartree–Fock Solution 0
    Integrals of Electron Repulsion 2
    Integrals: Overlap 3
    Integrating the Classical Equations of Motion 0
    Intensities of Infrared and Raman Bands 2
    Interfaces: Liquid–Solid 2
    Intermolecular Interactions by Perturbation Theory 0
    Internal Rotation 0
    Internet 0
    Internet-based Computational Chemistry Tools 0
    Intersystem Crossing 0
    Intranet 0
    Ionic Bond 0
    Ionization Potential 0
    Irreducible Representation 0
    Isodesmic Reaction 0
    Isoelectronic Isogyric Reactions 0
    Isolobal Relationships 0
    Isotopomers 0
    Jahn–Teller Effect 0
    Java 0
    JavaScript 0
    Kernel Projector Matrices: Application to Leu1-zervamicin 0
    Knowledge 0
    Knowledge Base 0
    Koopmans' Theorem 0
    Laboratory Information Management Systems (LIMS) 0
    Lanthanides and Actinides 7
    Least Motion Principle 0
    Lewis Structure 0
    Linear Combination of Atomic Orbitals (LCAO) 0
    Linear Free Energy Relationships (LFER) 1
    Linear Notation 0
    Linear Scaling Methods for Electronic Structure Calculations 1
    Local Area Network (LAN) 0
    Localized MOSCF Methods 0
    Localized Molecular Orbital (LMO) 0
    Locally Enhanced Sampling (LES) 0
    Logistic Function 0
    Møller–Plesset Perturbation Theory 3
    Möbius System 0
    MCSTEP - A Multiconfigurational-based Spin Adapted Electron Propagator Approach for Ionization Potentials and Electron Affinities 7
    MNDO 0
    MNDO/d 0
    MSINDO 0
    Machine Learning Techniques in Chemistry 0
    Macromolecular Structure Calculation and Refinement by Simulated Annealing: Methods and Applications 0
    Macromolecular Structures Determined using NMR Data 0
    Macroscopic Electrostatics: Calculation of Solvated Interactions and Macromolecular Titration 2
    Magnetic Circular Dichroism of π Systems 0
    Mapping 0
    Marcus Theory 0
    Markush Structure Searching in Patents 0
    Materials Properties 12
    Maximum Common Substructure 0
    Mesomeric Effect 0
    Messenger 0
    Meta-database 0
    Metal Cation–Nucleic Acids Interactions 0
    Metal Complexes 0
    Microscopic Reversibility 0
    Mixed Quantum–Classical Methods 0
    Molecular Complexes: Perturbations of Vibrational Spectra 0
    Molecular Docking and Structure-based Design 0
    Molecular Dynamics (MD) 0
    Molecular Dynamics and Hybrid Monte Carlo in Systems with Multiple Time Scales and Long-range Forces: Reference System Propagator Algorithms 2
    Molecular Dynamics: DNA 0
    Molecular Dynamics: Simulations of Nucleic Acids 0
    Molecular Dynamics: Studies of Lipid Bilayers 3
    Molecular Dynamics: Techniques and Applications to Proteins 2
    Molecular Magnetic Properties 0
    Molecular Mechanics (MM) 0
    Molecular Mechanics: Conjugated Systems 2
    Molecular Models: Visualization 7
    Molecular Orbital Theory 0
    Molecular Photoionization 0
    Molecular Superposition 13
    Molecular Surface and Volume 1
    Molecular Surfaces and Solubility 3
    Monte Carlo 0
    Monte Carlo Quantum Methods for Electronic Structure 2
    Monte Carlo Simulations for Complex Fluids 0
    Monte Carlo Simulations for Liquids 0
    Monte Carlo Simulations for Polymers 0
    Morse Potential 0
    Multi-center Bond 0
    Multi-configurational SCF (MC SCF) Method 0
    Multiphoton Excitation 2
    Multiplicity 0
    NMR Chemical Shift Computation: Ab Initio 0
    NMR Chemical Shift Computation: Structural Applications 0
    NMR Data Correlation with Chemical Structure 3
    NMR Refinement 0
    NMR Scalar Couplings and Molecular Interactions 0
    NMR of Transition Metal Compounds 0
    Natural Atomic Orbital (NAO) 0
    Natural Bond Orbital (NBO) 0
    Natural Bond Orbital Methods 9
    Natural Orbital 0
    Natural Orbitals 0
    Natural Transition Orbitals 0
    Negative Hyperconjugation 0
    Neural Networks in Chemistry 4
    Nodal Plane 0
    Nomenclature Searching 0
    Nomenclature: Automatic Generation and Conversion 0
    Nonadiabatic Derivative Couplings 0
    Nonclassical Structure 0
    Noncrossing Rule 0
    Normal Modes 0
    Normalization 0
    Nucleic Acid Conformation and Flexibility: Modeling Using Molecular Mechanics 0
    Nucleic Acid Force Fields 0
    Nucleic Acids: Qualitative Modeling 0
    Numerical Database 0
    Numerical Hartree–Fock Methods for Molecules 0
    OPLS Force Fields 0
    Object–Relational Database 0
    Object-oriented Database 0
    Object-oriented Programming 3
    Octanol/Water Partition Coefficients 1
    Octet Rule 0
    Online 0
    Online Databases in Chemistry 4
    Opioid Agonists and Antagonists 0
    Orbital 0
    Overlap Integral 0
    PL/I 0
    PM3 0
    PRDDO 0
    Pairing Theorem 0
    Parallel Processing 0
    Parallel Processing for Ab Initio Quantum Mechanical Methods 5
    Parameterization of Semiempirical MO Methods 0
    Pariser–Parr–Pople (PPP) Method 0
    Partial Least Squares Projections to Latent Structures (PLS) in Chemistry 0
    Particle Mesh Ewald Method 0
    Path Integral Methods 0
    Pauli Exclusion Principle 0
    Peierls Distortion 0
    Pericyclic Reaction 0
    Pericyclic Reactions: The Diels–Alder Reaction 2
    Perl 0
    Permeation of Lipid Membranes: Molecular Dynamics Simulations 0
    Pharmacophore 0
    Pharmacophore and Drug Discovery 9
    Phonon 0
    Photochemistry 0
    Photodissociation Dynamics 0
    Photon 0
    Platonic Polyhedra 0
    Poisson–Boltzmann Equation 0
    Poisson–Boltzmann Type Equations: Numerical Methods 18
    Polar Organometallic Chemistry 4
    Polarizability 0
    Polarization 0
    Polymer Brushes 6
    Polymers: Melts and Blends 3
    Polymers: Semiempirical Calculations 1
    Polymers: Structural Representation 2
    Population Analyses for Semiempirical Methods 8
    Potential Energy (Hyper)Surface (PES) 0
    Precursor 0
    Primary Structure 0
    Protein Data Bank (PDB): A Database of 3D Structural Information of Biological Macromolecules 0
    Protein Design Concepts 0
    Protein Folding and Optimization Algorithms 0
    Protein Force Fields 2
    Protein Modeling 0
    Protein Modeling: Folding « Unfolding Dynamics 0
    Protein Structure Prediction in 1D, 2D, and 3D 0
    Protein Structure and Stability: Database-derived Potentials and Prediction 0
    Protein–Ligand Interactions: Knowledge-Based Methods 0
    Protein–Nucleic Acid Interactions 2
    Proteins, Blue Copper: Electronic Spectra 0
    Proton Affinities 0
    Proton Transfers Involving Anions and Dianions 0
    Pseudospectral Methods in Ab Initio Quantum Chemistry 4
    Python 0
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    Quantitative Structure–Activity Relationships in Drug Design 60
    Quantitative Structure–Property Relationships (QSPR) 17
    Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials 0
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    Quantum Number 0
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    Quantum Scattering Studies of Reactions 0
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    Reaction Mechanisms in Heterocyclic Chemistry 0
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    Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms 0
    Reactive Scattering of Polyatomic Molecules 0
    Recent Advances in Relativistic Density Functional Methods 0
    Reduced Representations 0
    Reduced Scaling Electron Correlation Methods 2
    Relational Database 0
    Relativistic Ab Initio Theory using the Regular Approximation 0
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    Relativistic Effects of the Superheavy Elements 0
    Relativistic Theory and Applications 3
    Renner Effect 0
    Resonance Hybrid 0
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    Retrieval 0
    Retrosynthetic Search 0
    Ring Perception 0
    Ring-strain Energy 0
    Rotational Barriers and Molecular Mechanics Corrections 0
    Rotational Barriers: Ab Initio Computations 0
    Rotational Barriers: Barrier Origins 0
    Rydberg Orbital 0
    SAM1 0
    SINDO1: Parameterization and Application 0
    Saddle Point 0
    Scaled Particle Theory 0
    Scaling Factor 0
    Schrödinger Equation 0
    Secondary Structure 0
    Secular Determinant 0
    Secular Equation 0
    Selection Rule 0
    Self-Consistent Hybrid Method: Theory and Applications to Ultrafast Electron Transfer Reactions in Condensed Phases 0
    Self-consistent Reaction Field Methods 4
    Self-consistent Reaction Field Methods: Cavities 0
    Semiempirical Methods: Integrals and Scaling 0
    Semiempirical Methods: Transition Metals 0
    Semiempirical Vibrational Frequencies (Including Scaling) 0
    Sequence 0
    Shape Analysis 0
    Silylenes 1
    Simulated Annealing 0
    Size-consistency 0
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    Slater Determinant 0
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    Solvation 1
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    Solvation: Carbohydrates 2
    Solvation: Modeling 6
    Spectroscopic Databases 1
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    Spectroscopy: Computational Methods 2
    Spherical Harmonic 0
    Spin Contamination 1
    Spin Density 0
    Spin Polarization 0
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    Spin–Orbital 0
    Spin-coupled Theory 0
    Stable Eclipsed Conformations 0
    Standard Exchange Formats for Spectral Data 0
    Starting Material 0
    State to State Reactive Scattering 0
    Stationary Point 0
    Stationary State 0
    Statistical Adiabatic Channel Models 0
    Stereochemistry: Representation and Manipulation 0
    Strain Energy 0
    Strategy 0
    Structural Chemistry: Application of Mathematics 2
    Structural Similarity Measures for Database Searching 1
    Structure Databases 1
    Structure Determination by Computer-based Spectrum Interpretation 0
    Structure Generators 0
    Structure Representation 0
    Structure and Substructure Searching 0
    Structure–Activity Relationships in Modeling Nucleic Acid Ligand Interactions 0
    Substrate 0
    Substructure Searching 0
    Supercomputer 0
    Supercritical Fluids: Kinetics 0
    Supercritical Water and Aqueous Solutions: Molecular Simulation 0
    Superfamily Analysis: Understanding Protein Function from Structure and Sequence 0
    Superheavy Elements – Chemistry and Spectroscopy 2
    Supervised Learning 0
    Surface Chemical Bond 6
    Sweeteners 0
    Symmetric Group 0
    Symmetry Element 0
    Symmetry Operation 0
    Symmetry and Chirality: Continuous Measures 0
    Symmetry in Chemistry 0
    Symmetry in Hartree–Fock Theory 0
    Symmetry-derived Methods for Obtaining Graph Spectra 0
    Synchronous Reaction 0
    Synthesis Design 0
    Synthesis Tree 0
    Systematic and Random Search Methods for Finding Conformers of Molecules 0
    TURBOMOLE 0
    Target Structure 0
    Tautomeric Properties of Nucleic Acid Bases: Ab Initio Study 0
    Tcl, Tk 0
    Teaching Computational Chemistry 6
    Teaching Computational Chemistry to Undergraduate Students 0
    Tertiary Structure 0
    Textual Database 0
    The Calculation of Electric Field Gradients by ab initio Methods, and Their Relationship to Experimental Nuclear Quadrupole Coupling Constants 8
    The Current State of Electronic Publishing of Scientific Manuscripts 0
    The Empirical Valence Bond (EVB) Method 0
    Thermodynamic Integration (TI) 0
    Three-dimensional Structure Generation: Automation 1
    Three-dimensional Structure Searching 3
    Tight-Binding Density Functional Theory 0
    Time Correlation Functions 0
    Time-dependent Multiconfigurational Hartree Method 0
    Topological Indices 9
    Topological Methods in Chemical Structure and Bonding 1
    Topological Representation 0
    Topology 0
    Total Energy of a System 0
    Trajectory Simulations of Molecular Collisions: Classical Treatment 0
    Transition Metal Chemistry 11
    Transition Metals: Applications 8
    Transition State Theory 2
    Transition States in Organic Chemistry: Ab Initio 9
    Transition Structure Optimization Techniques 6
    Tree 0
    Tunneling Effect 0
    Uncertainty Principle (Heisenberg Principle) 0
    Unimolecular Reaction Dynamics 0
    Unit Cell 0
    Unitary Group 0
    United Atom Model 0
    Unsupervised Learning 0
    VBCI: A Valence Bond Configuration Interaction Method that Includes Dynamic Correlation 1
    Valence Bond (VB) Theory 0
    Valence Bond Curve Crossing Models 3
    Valence Bond Self-consistent Field (VBSCF) 0
    Valence Shell Electron Pair Repulsion (VSEPR) Theory 0
    Variational Principle 0
    Vibrational Energy Level Calculations 0
    Vibrational Spectra from Quasiclassical Direct Ab Initio Dynamics 0
    Vibronic Dynamics in Polyatomic Molecules 1
    Vibronic Interactions 0
    Virial Theorem 0
    Walsh Diagram 0
    Walsh's Rules 0
    Water Clusters 9
    Wave Packets 0
    Wave Vector 0
    Wavefunction 0
    Wavefunctions and Chemical Bonding: Interpretation 0
    Wavelet Transforms 0
    Woodward–Hoffmann Rules 0
    Workstation 0
    X-Ray Crystallographic Analysis and Semiempirical Computations 5
    Zeolites: Applications of Computational Methods 1
    Zero Differential Overlap (ZDO) Approximation 0
    Zero-point Vibrational Energy (ZPE or ZPVE) 0
    r12-Dependent Wavefunctions 6
    rms (Root Mean Square) 0
    van derWaals Interaction 0
    van derWaals Molecules 0


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    Usage activity for each article for March 2007

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    Electrostatic Potential 0 0 0 0 0 0 0 0 0 0 0 0
    Electrostatic Potentials: Chemical Applications 0 0 0 0 0 0 0 0 0 0 0 0
    Energy Gradient 0 0 0 0 0 0 0 0 0 0 0 0
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    Molecular Photoionization 0 0 0 0 0 0 0 0 0 0 0 0
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    NMR Refinement 0 0 0 0 0 0 0 0 0 0 0 0
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    Numerical Hartree–Fock Methods for Molecules 0 0 0 0 0 0 0 0 0 0 0 0
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    Protein Modeling 0 0 0 0 0 0 0 0 0 0 0 0
    Protein Modeling: Folding « Unfolding Dynamics 0 0 0 0 0 0 0 0 0 0 0 0
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    Kernel Projector Matrices: Application to Leu1-zervamicin 0 0 0 0 0 0 0 0 0 0 0 0
    Knowledge 0 0 0 0 0 0 0 0 0 0 0 0
    Knowledge Base 0 0 0 0 0 0 0 0 0 0 0 0
    Koopmans' Theorem 0 0 0 0 0 0 0 0 1 0 0 0
    Laboratory Information Management Systems (LIMS) 0 0 0 0 0 0 0 0 0 0 0 0
    Lanthanides and Actinides 0 0 0 0 0 0 4 7 0 0 0 0
    Least Motion Principle 0 0 0 0 0 0 0 0 0 0 0 0
    Lewis Structure 0 0 0 0 0 0 0 0 1 0 0 0
    Linear Combination of Atomic Orbitals (LCAO) 0 0 0 0 0 0 0 0 1 0 0 0
    Linear Free Energy Relationships (LFER) 0 0 0 0 0 0 0 1 0 1 0 0
    Linear Notation 0 0 0 0 0 0 0 0 0 0 0 0
    Linear Scaling Methods for Electronic Structure Calculations 0 0 0 0 0 0 0 1 0 0 0 0
    Local Area Network (LAN) 0 0 0 0 0 0 0 0 1 0 0 0
    Localized MOSCF Methods 0 0 0 0 0 0 2 0 0 0 0 0
    Localized Molecular Orbital (LMO) 0 0 0 0 0 0 0 0 0 0 0 0
    Locally Enhanced Sampling (LES) 0 0 0 0 0 0 0 0 0 0 0 0
    Logistic Function 0 0 0 0 0 0 0 0 0 0 0 0
    Møller–Plesset Perturbation Theory 0 0 0 0 0 0 1 3 0 0 0 0
    Möbius System 0 0 0 0 0 0 0 0 0 0 0 0
    MCSTEP - A Multiconfigurational-based Spin Adapted Electron Propagator Approach for Ionization Potentials and Electron Affinities 0 0 0 0 0 0 7 7 0 0 0 0
    MNDO 0 0 0 0 0 0 0 0 0 0 0 0
    MNDO/d 0 0 0 0 0 0 0 0 0 0 0 0
    MSINDO 0 0 0 0 0 0 1 0 0 0 0 0
    Machine Learning Techniques in Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Macromolecular Structure Calculation and Refinement by Simulated Annealing: Methods and Applications 0 0 0 0 0 0 2 0 0 6 0 0
    Macromolecular Structures Determined using NMR Data 0 0 0 0 0 0 0 0 0 0 0 0
    Macroscopic Electrostatics: Calculation of Solvated Interactions and Macromolecular Titration 0 0 0 0 0 0 1 2 0 0 0 0
    Magnetic Circular Dichroism of π Systems 0 0 0 0 0 0 0 0 0 0 0 0
    Mapping 0 0 0 0 0 0 0 0 1 0 0 0
    Marcus Theory 0 0 0 0 0 0 0 0 1 0 0 0
    Markush Structure Searching in Patents 0 0 0 0 0 0 2 0 0 1 0 0
    Materials Properties 0 0 0 0 0 0 4 12 0 0 0 0
    Maximum Common Substructure 0 0 0 0 0 0 0 0 0 0 0 0
    Mesomeric Effect 0 0 0 0 0 0 0 0 0 0 0 0
    Messenger 0 0 0 0 0 0 0 0 0 0 0 0
    Meta-database 0 0 0 0 0 0 0 0 0 0 0 0
    Metal Cation–Nucleic Acids Interactions 0 0 0 0 0 0 2 0 0 4 0 0
    Metal Complexes 0 0 0 0 0 0 0 0 0 0 0 0
    Microscopic Reversibility 0 0 0 0 0 0 0 0 0 0 0 0
    Mixed Quantum–Classical Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Complexes: Perturbations of Vibrational Spectra 0 0 0 0 0 0 1 0 0 1 0 0
    Molecular Docking and Structure-based Design 0 0 0 0 0 0 1 0 0 0 0 0
    Molecular Dynamics (MD) 0 0 0 0 0 0 0 0 3 0 0 0
    Molecular Dynamics and Hybrid Monte Carlo in Systems with Multiple Time Scales and Long-range Forces: Reference System Propagator Algorithms 0 0 0 0 0 0 1 2 0 0 0 0
    Molecular Dynamics: DNA 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Dynamics: Simulations of Nucleic Acids 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Dynamics: Studies of Lipid Bilayers 0 0 0 0 0 0 2 3 0 4 0 0
    Molecular Dynamics: Techniques and Applications to Proteins 0 0 0 0 0 0 5 2 0 9 0 0
    Molecular Magnetic Properties 0 0 0 0 0 0 0 0 0 0 0 0
    Molecular Mechanics (MM) 0 0 0 0 0 0 0 0 5 0 0 0
    Molecular Mechanics: Conjugated Systems 0 0 0 0 0 0 1 2 0 0 0 0
    Molecular Models: Visualization 0 0 0 0 0 0 5 7 0 2 0 0
    Molecular Orbital Theory 0 0 0 0 0 0 0 0 2 0 0 0
    Molecular Photoionization 0 0 0 0 0 0 3 0 0 2 0 0
    Molecular Superposition 0 0 0 0 0 0 9 13 0 0 0 0
    Molecular Surface and Volume 0 0 0 0 0 0 1 1 0 0 0 0
    Molecular Surfaces and Solubility 0 0 0 0 0 0 1 3 0 0 0 0
    Monte Carlo 0 0 0 0 0 0 0 0 1 0 0 0
    Monte Carlo Quantum Methods for Electronic Structure 0 0 0 0 0 0 1 2 0 0 0 0
    Monte Carlo Simulations for Complex Fluids 0 0 0 0 0 0 1 0 0 2 0 0
    Monte Carlo Simulations for Liquids 0 0 0 0 0 0 0 0 0 0 0 0
    Monte Carlo Simulations for Polymers 0 0 0 0 0 0 0 0 0 0 0 0
    Morse Potential 0 0 0 0 0 0 0 0 1 0 0 0
    Multi-center Bond 0 0 0 0 0 0 0 0 1 0 0 0
    Multi-configurational SCF (MC SCF) Method 0 0 0 0 0 0 0 0 1 0 0 0
    Multiphoton Excitation 0 0 0 0 0 0 0 2 0 0 0 0
    Multiplicity 0 0 0 0 0 0 0 0 1 0 0 0
    NMR Chemical Shift Computation: Ab Initio 0 0 0 0 0 0 1 0 0 0 0 0
    NMR Chemical Shift Computation: Structural Applications 0 0 0 0 0 0 1 0 0 0 0 0
    NMR Data Correlation with Chemical Structure 0 0 0 0 0 0 2 3 0 2 0 0
    NMR Refinement 0 0 0 0 0 0 0 0 0 0 0 0
    NMR Scalar Couplings and Molecular Interactions 0 0 0 0 0 0 0 0 0 0 0 0
    NMR of Transition Metal Compounds 0 0 0 0 0 0 0 0 0 0 0 0
    Natural Atomic Orbital (NAO) 0 0 0 0 0 0 0 0 3 0 0 0
    Natural Bond Orbital (NBO) 0 0 0 0 0 0 0 0 2 0 0 0
    Natural Bond Orbital Methods 0 0 0 0 0 0 4 9 0 1 0 0
    Natural Orbital 0 0 0 0 0 0 0 0 1 0 0 0
    Natural Orbitals 0 0 0 0 0 0 1 0 0 0 0 0
    Natural Transition Orbitals 0 0 0 0 0 0 0 0 0 0 0 0
    Negative Hyperconjugation 0 0 0 0 0 0 0 0 0 0 0 0
    Neural Networks in Chemistry 0 0 0 0 0 0 1 4 0 0 0 0
    Nodal Plane 0 0 0 0 0 0 0 0 1 0 0 0
    Nomenclature Searching 0 0 0 0 0 0 0 0 0 0 0 0
    Nomenclature: Automatic Generation and Conversion 0 0 0 0 0 0 0 0 0 0 0 0
    Nonadiabatic Derivative Couplings 0 0 0 0 0 0 0 0 0 0 0 0
    Nonclassical Structure 0 0 0 0 0 0 0 0 0 0 0 0
    Noncrossing Rule 0 0 0 0 0 0 0 0 0 0 0 0
    Normal Modes 0 0 0 0 0 0 1 0 0 0 0 0
    Normalization 0 0 0 0 0 0 0 0 1 0 0 0
    Nucleic Acid Conformation and Flexibility: Modeling Using Molecular Mechanics 0 0 0 0 0 0 0 0 0 0 0 0
    Nucleic Acid Force Fields 0 0 0 0 0 0 0 0 0 0 0 0
    Nucleic Acids: Qualitative Modeling 0 0 0 0 0 0 0 0 0 0 0 0
    Numerical Database 0 0 0 0 0 0 0 0 0 0 0 0
    Numerical Hartree–Fock Methods for Molecules 0 0 0 0 0 0 0 0 0 0 0 0
    OPLS Force Fields 0 0 0 0 0 0 2 0 0 1 0 0
    Object–Relational Database 0 0 0 0 0 0 0 0 0 0 0 0
    Object-oriented Database 0 0 0 0 0 0 0 0 0 0 0 0
    Object-oriented Programming 0 0 0 0 0 0 0 3 0 0 0 0
    Octanol/Water Partition Coefficients 0 0 0 0 0 0 2 1 0 0 0 0
    Octet Rule 0 0 0 0 0 0 0 0 1 0 0 0
    Online 0 0 0 0 0 0 0 0 1 0 0 0
    Online Databases in Chemistry 0 0 0 0 0 0 4 4 0 1 0 0
    Opioid Agonists and Antagonists 0 0 0 0 0 0 0 0 0 0 0 0
    Orbital 0 0 0 0 0 0 0 0 3 0 0 0
    Overlap Integral 0 0 0 0 0 0 0 0 2 0 0 0
    PL/I 0 0 0 0 0 0 0 0 0 0 0 0
    PM3 0 0 0 0 0 0 0 0 0 0 0 0
    PRDDO 0 0 0 0 0 0 0 0 0 0 0 0
    Pairing Theorem 0 0 0 0 0 0 0 0 1 0 0 0
    Parallel Processing 0 0 0 0 0 0 0 0 1 0 0 0
    Parallel Processing for Ab Initio Quantum Mechanical Methods 0 0 0 0 0 0 1 5 0 0 0 0
    Parameterization of Semiempirical MO Methods 0 0 0 0 0 0 1 0 0 0 0 0
    Pariser–Parr–Pople (PPP) Method 0 0 0 0 0 0 0 0 0 0 0 0
    Partial Least Squares Projections to Latent Structures (PLS) in Chemistry 0 0 0 0 0 0 2 0 0 0 0 0
    Particle Mesh Ewald Method 0 0 0 0 0 0 0 0 0 0 0 0
    Path Integral Methods 0 0 0 0 0 0 0 0 0 0 0 0
    Pauli Exclusion Principle 0 0 0 0 0 0 0 0 1 0 0 0
    Peierls Distortion 0 0 0 0 0 0 0 0 0 0 0 0
    Pericyclic Reaction 0 0 0 0 0 0 0 0 0 0 0 0
    Pericyclic Reactions: The Diels–Alder Reaction 0 0 0 0 0 0 0 2 0 0 0 0
    Perl 0 0 0 0 0 0 0 0 1 0 0 0
    Permeation of Lipid Membranes: Molecular Dynamics Simulations 0 0 0 0 0 0 0 0 0 0 0 0
    Pharmacophore 0 0 0 0 0 0 0 0 1 0 0 0
    Pharmacophore and Drug Discovery 0 0 0 0 0 0 2 9 0 0 0 0
    Phonon 0 0 0 0 0 0 0 0 0 0 0 0
    Photochemistry 0 0 0 0 0 0 1 0 0 0 0 0
    Photodissociation Dynamics 0 0 0 0 0 0 0 0 0 0 0 0
    Photon 0 0 0 0 0 0 0 0 0 0 0 0
    Platonic Polyhedra 0 0 0 0 0 0 0 0 0 0 0 0
    Poisson–Boltzmann Equation 0 0 0 0 0 0 0 0 1 0 0 0
    Poisson–Boltzmann Type Equations: Numerical Methods 0 0 0 0 0 0 3 18 0 1 0 0
    Polar Organometallic Chemistry 0 0 0 0 0 0 0 4 0 0 0 0
    Polarizability 0 0 0 0 0 0 0 0 2 0 0 0
    Polarization 0 0 0 0 0 0 0 0 2 0 0 0
    Polymer Brushes 0 0 0 0 0 0 2 6 0 0 0 0
    Polymers: Melts and Blends 0 0 0 0 0 0 3 3 0 0 0 0
    Polymers: Semiempirical Calculations 0 0 0 0 0 0 1 1 0 0 0 0
    Polymers: Structural Representation 0 0 0 0 0 0 3 2 0 0 0 0
    Population Analyses for Semiempirical Methods 0 0 0 0 0 0 2 8 0 0 0 0
    Potential Energy (Hyper)Surface (PES) 0 0 0 0 0 0 0 0 2 0 0 0
    Precursor 0 0 0 0 0 0 0 0 0 0 0 0
    Primary Structure 0 0 0 0 0 0 0 0 1 0 0 0
    Protein Data Bank (PDB): A Database of 3D Structural Information of Biological Macromolecules 0 0 0 0 0 0 0 0 0 0 0 0
    Protein Design Concepts 0 0 0 0 0 0 2 0 0 0 0 0
    Protein Folding and Optimization Algorithms 0 0 0 0 0 0 1 0 0 1 0 0
    Protein Force Fields 0 0 0 0 0 0 2 2 0 0 0 0
    Protein Modeling 0 0 0 0 0 0 1 0 0 0 0 0
    Protein Modeling: Folding « Unfolding Dynamics 0 0 0 0 0 0 0 0 0 0 0 0
    Protein Structure Prediction in 1D, 2D, and 3D 0 0 0 0 0 0 0 0 0 0 0 0
    Protein Structure and Stability: Database-derived Potentials and Prediction 0 0 0 0 0 0 0 0 0 0 0 0
    Protein–Ligand Interactions: Knowledge-Based Methods 0 0 0 0 0 0 1 0 0 0 0 0
    Protein–Nucleic Acid Interactions 0 0 0 0 0 0 3 2 0 0 0 0
    Proteins, Blue Copper: Electronic Spectra 0 0 0 0 0 0 1 0 0 0 0 0
    Proton Affinities 0 0 0 0 0 0 1 0 0 0 0 0
    Proton Transfers Involving Anions and Dianions 0 0 0 0 0 0 0 0 0 0 0 0
    Pseudospectral Methods in Ab Initio Quantum Chemistry 0 0 0 0 0 0 1 4 0 0 0 0
    Python 0 0 0 0 0 0 0 0 0 0 0 0
    QM/MM 0 0 0 0 0 0 0 0 2 0 0 0
    QSAR 0 0 0 0 0 0 0 0 2 0 0 0
    Quality Control, Data Analysis 0 0 0 0 0 0 0 0 0 0 0 0
    Quantitative Structure–Activity Relationships in Drug Design 0 0 0 0 0 0 9 60 0 11 0 0
    Quantitative Structure–Property Relationships (QSPR) 0 0 0 0 0 0 5 17 0 0 0 0
    Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials 0 0 0 0 0 0 1 0 0 1 0 0
    Quantum Mechanics/Molecular Mechanics (QM/MM) 0 0 0 0 0 0 0 0 0 0 0 0
    Quantum Number 0 0 0 0 0 0 0 0 0 0 0 0
    Quantum Rate Constant Calculations for Polyatomic Reactions 0 0 0 0 0 0 0 0 0 0 0 0
    Quantum Scattering Studies of Reactions 0 0 0 0 0 0 0 0 0 0 0 0
    RESPA 0 0 0 0 0 0 0 0 0 0 0 0
    Radiationless Transition 0 0 0 0 0 0 0 0 0 0 0 0
    Rates of Chemical Reactions 0 0 0 0 0 0 0 0 0 0 0 0
    Reaction Classification 0 0 0 0 0 0 0 0 0 0 0 0
    Reaction Databases 0 0 0 0 0 0 1 2 0 0 0 0
    Reaction Mechanisms in Heterocyclic Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Reaction Path Following 0 0 0 0 0 0 1 0 0 0 0 0
    Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms 0 0 0 0 0 0 0 0 0 0 0 0
    Reactive Scattering of Polyatomic Molecules 0 0 0 0 0 0 0 0 0 0 0 0
    Recent Advances in Relativistic Density Functional Methods 0 0 0 0 0 0 1 0 0 0 0 0
    Reduced Representations 0 0 0 0 0 0 0 0 0 0 0 0
    Reduced Scaling Electron Correlation Methods 0 0 0 0 0 0 1 2 0 0 0 0
    Relational Database 0 0 0 0 0 0 0 0 0 0 0 0
    Relativistic Ab Initio Theory using the Regular Approximation 0 0 0 0 0 0 2 0 0 1 0 0
    Relativistic Effective Core Potential Techniques for Molecules Containing Very Heavy Atoms 0 0 0 0 0 0 0 0 0 0 0 0
    Relativistic Effects of the Superheavy Elements 0 0 0 0 0 0 0 0 0 0 0 0
    Relativistic Theory and Applications 0 0 0 0 0 0 2 3 0 0 0 0
    Renner Effect 0 0 0 0 0 0 0 0 0 0 0 0
    Resonance Hybrid 0 0 0 0 0 0 0 0 0 0 0 0
    Resonance Integral 0 0 0 0 0 0 0 0 0 0 0 0
    Retrieval 0 0 0 0 0 0 0 0 0 0 0 0
    Retrosynthetic Search 0 0 0 0 0 0 0 0 0 0 0 0
    Ring Perception 0 0 0 0 0 0 0 0 0 0 0 0
    Ring-strain Energy 0 0 0 0 0 0 0 0 1 0 0 0
    Rotational Barriers and Molecular Mechanics Corrections 0 0 0 0 0 0 0 0 0 0 0 0
    Rotational Barriers: Ab Initio Computations 0 0 0 0 0 0 1 0 0 0 0 0
    Rotational Barriers: Barrier Origins 0 0 0 0 0 0 1 0 0 0 0 0
    Rydberg Orbital 0 0 0 0 0 0 0 0 0 0 0 0
    SAM1 0 0 0 0 0 0 0 0 0 0 0 0
    SINDO1: Parameterization and Application 0 0 0 0 0 0 0 0 0 0 0 0
    Saddle Point 0 0 0 0 0 0 0 0 1 0 0 0
    Scaled Particle Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Scaling Factor 0 0 0 0 0 0 0 0 1 0 0 0
    Schrödinger Equation 0 0 0 0 0 0 0 0 6 0 0 0
    Secondary Structure 0 0 0 0 0 0 0 0 1 0 0 0
    Secular Determinant 0 0 0 0 0 0 0 0 1 0 0 0
    Secular Equation 0 0 0 0 0 0 0 0 1 0 0 0
    Selection Rule 0 0 0 0 0 0 0 0 1 0 0 0
    Self-Consistent Hybrid Method: Theory and Applications to Ultrafast Electron Transfer Reactions in Condensed Phases 0 0 0 0 0 0 1 0 0 0 0 0
    Self-consistent Reaction Field Methods 0 0 0 0 0 0 2 4 0 0 0 0
    Self-consistent Reaction Field Methods: Cavities 0 0 0 0 0 0 0 0 0 0 0 0
    Semiempirical Methods: Integrals and Scaling 0 0 0 0 0 0 0 0 0 0 0 0
    Semiempirical Methods: Transition Metals 0 0 0 0 0 0 0 0 0 1 0 0
    Semiempirical Vibrational Frequencies (Including Scaling) 0 0 0 0 0 0 0 0 0 0 0 0
    Sequence 0 0 0 0 0 0 0 0 1 0 0 0
    Shape Analysis 0 0 0 0 0 0 1 0 0 0 0 0
    Silylenes 0 0 0 0 0 0 1 1 0 1 0 0
    Simulated Annealing 0 0 0 0 0 0 0 0 0 0 0 0
    Size-consistency 0 0 0 0 0 0 0 0 1 0 0 0
    Size-extensivity 0 0 0 0 0 0 0 0 1 0 0 0
    Slater Determinant 0 0 0 0 0 0 0 0 1 0 0 0
    Slater-type Atomic Orbital (STO) 0 0 0 0 0 0 0 0 1 0 0 0
    Software 0 0 0 0 0 0 0 0 4 0 0 0
    Solvation 0 0 0 0 0 0 0 1 0 1 0 0
    Solvation Energy 0 0 0 0 0 0 0 0 0 0 0 0
    Solvation: Carbohydrates 0 0 0 0 0 0 2 2 0 0 0 0
    Solvation: Modeling 0 0 0 0 0 0 3 6 0 0 0 0
    Spectroscopic Databases 0 0 0 0 0 0 1 1 0 0 0 0
    Spectroscopy: Applications 0 0 0 0 0 0 4 3 0 0 0 0
    Spectroscopy: Computational Methods 0 0 0 0 0 0 1 2 0 0 0 0
    Spherical Harmonic 0 0 0 0 0 0 0 0 1 0 0 0
    Spin Contamination 0 0 0 0 0 0 2 1 0 0 0 0
    Spin Density 0 0 0 0 0 0 0 0 2 0 0 0
    Spin Polarization 0 0 0 0 0 0 0 0 1 0 0 0
    Spin Projection 0 0 0 0 0 0 0 0 2 0 0 0
    Spin–Orbit Coupling 0 0 0 0 0 0 0 0 3 0 0 0
    Spin–Orbital 0 0 0 0 0 0 0 0 2 0 0 0
    Spin-coupled Theory 0 0 0 0 0 0 3 0 0 2 0 0
    Stable Eclipsed Conformations 0 0 0 0 0 0 0 0 0 0 0 0
    Standard Exchange Formats for Spectral Data 0 0 0 0 0 0 0 0 0 0 0 0
    Starting Material 0 0 0 0 0 0 0 0 1 0 0 0
    State to State Reactive Scattering 0 0 0 0 0 0 0 0 0 0 0 0
    Stationary Point 0 0 0 0 0 0 0 0 1 0 0 0
    Stationary State 0 0 0 0 0 0 0 0 1 0 0 0
    Statistical Adiabatic Channel Models 0 0 0 0 0 0 0 0 0 0 0 0
    Stereochemistry: Representation and Manipulation 0 0 0 0 0 0 0 0 0 0 0 0
    Strain Energy 0 0 0 0 0 0 0 0 1 0 0 0
    Strategy 0 0 0 0 0 0 0 0 1 0 0 0
    Structural Chemistry: Application of Mathematics 0 0 0 0 0 0 0 2 0 0 0 0
    Structural Similarity Measures for Database Searching 0 0 0 0 0 0 1 1 0 0 0 0
    Structure Databases 0 0 0 0 0 0 1 1 0 0 0 0
    Structure Determination by Computer-based Spectrum Interpretation 0 0 0 0 0 0 0 0 0 0 0 0
    Structure Generators 0 0 0 0 0 0 2 0 0 1 0 0
    Structure Representation 0 0 0 0 0 0 2 0 0 13 0 0
    Structure and Substructure Searching 0 0 0 0 0 0 0 0 0 0 0 0
    Structure–Activity Relationships in Modeling Nucleic Acid Ligand Interactions 0 0 0 0 0 0 0 0 0 1 0 0
    Substrate 0 0 0 0 0 0 0 0 1 0 0 0
    Substructure Searching 0 0 0 0 0 0 0 0 0 0 0 0
    Supercomputer 0 0 0 0 0 0 0 0 0 0 0 0
    Supercritical Fluids: Kinetics 0 0 0 0 0 0 0 0 0 0 0 0
    Supercritical Water and Aqueous Solutions: Molecular Simulation 0 0 0 0 0 0 1 0 0 0 0 0
    Superfamily Analysis: Understanding Protein Function from Structure and Sequence 0 0 0 0 0 0 7 0 0 3 0 0
    Superheavy Elements – Chemistry and Spectroscopy 0 0 0 0 0 0 0 2 0 0 0 0
    Supervised Learning 0 0 0 0 0 0 0 0 0 0 0 0
    Surface Chemical Bond 0 0 0 0 0 0 1 6 0 0 0 0
    Sweeteners 0 0 0 0 0 0 0 0 0 0 0 0
    Symmetric Group 0 0 0 0 0 0 0 0 0 0 0 0
    Symmetry Element 0 0 0 0 0 0 0 0 1 0 0 0
    Symmetry Operation 0 0 0 0 0 0 0 0 0 0 0 0
    Symmetry and Chirality: Continuous Measures 0 0 0 0 0 0 1 0 0 0 0 0
    Symmetry in Chemistry 0 0 0 0 0 0 0 0 0 0 0 0
    Symmetry in Hartree–Fock Theory 0 0 0 0 0 0 0 0 0 0 0 0
    Symmetry-derived Methods for Obtaining Graph Spectra 0 0 0 0 0 0 0 0 0 0 0 0
    Synchronous Reaction 0 0 0 0 0 0 0 0 0 0 0 0
    Synthesis Design 0 0 0 0 0 0 1 0 0 0 0 0
    Synthesis Tree 0 0 0 0 0 0 0 0 0 0 0 0
    Systematic and Random Search Methods for Finding Conformers of Molecules 0 0 0 0 0 0 0 0 0 0 0 0
    TURBOMOLE 0 0 0 0 0 0 2 0 0 1 0 0
    Target Structure 0 0 0 0 0 0 0 0 1 0 0 0
    Tautomeric Properties of Nucleic Acid Bases: Ab Initio Study 0 0 0 0 0 0 0 0 0 0 0 0
    Tcl, Tk 0 0 0 0 0 0 0 0 1 0 0 0
    Teaching Computational Chemistry 0 0 0 0 0 0 4 6 0 0 0 0
    Teaching Computational Chemistry to Undergraduate Students 0 0 0 0 0 0 1 0 0 0 0 0
    Tertiary Structure 0 0 0 0 0 0 0 0 1 0 0 0
    Textual Database 0 0 0 0 0 0 0 0 0 0 0 0
    The Calculation of Electric Field Gradients by ab initio Methods, and Their Relationship to Experimental Nuclear Quadrupole Coupling Constants 0 0 0 0 0 0 1 8 0 0 1 0
    The Current State of Electronic Publishing of Scientific Manuscripts 0 0 0 0 0 0 0 0 0 0 0 0
    The Empirical Valence Bond (EVB) Method 0 0 0 0 0 0 4 0 0 4 0 0
    Thermodynamic Integration (TI) 0 0 0 0 0 0 0 0 2 0 0 0
    Three-dimensional Structure Generation: Automation 0 0 0 0 0 0 1 1 0 0 0 0
    Three-dimensional Structure Searching 0 0 0 0 0 0 0 3 0 0 0 0
    Tight-Binding Density Functional Theory 0 0 0 0 0 0 13 0 0 6 0 0
    Time Correlation Functions 0 0 0 0 0 0 0 0 0 0 0 0
    Time-dependent Multiconfigurational Hartree Method 0 0 0 0 0 0 0 0 0 0 0 0
    Topological Indices 0 0 0 0 0 0 3 9 0 0 0 0
    Topological Methods in Chemical Structure and Bonding 0 0 0 0 0 0 1 1 0 0 0 0
    Topological Representation 0 0 0 0 0 0 0 0 0 0 0 0
    Topology 0 0 0 0 0 0 0 0 1 0 0 0
    Total Energy of a System 0 0 0 0 0 0 0 0 1 0 0 0
    Trajectory Simulations of Molecular Collisions: Classical Treatment 0 0 0 0 0 0 0 0 0 0 0 0
    Transition Metal Chemistry 0 0 0 0 0 0 3 11 0 0 0 0
    Transition Metals: Applications 0 0 0 0 0 0 4 8 0 0 0 0
    Transition State Theory 0 0 0 0 0 0 1 2 0 0 0 0
    Transition States in Organic Chemistry: Ab Initio 0 0 0 0 0 0 4 9 0 1 0 0
    Transition Structure Optimization Techniques 0 0 0 0 0 0 2 6 0 0 0 0
    Tree 0 0 0 0 0 0 0 0 2 0 0 0
    Tunneling Effect 0 0 0 0 0 0 0 0 1 0 0 0
    Uncertainty Principle (Heisenberg Principle) 0 0 0 0 0 0 0 0 1 0 0 0
    Unimolecular Reaction Dynamics 0 0 0 0 0 0 1 0 0 2 0 0
    Unit Cell 0 0 0 0 0 0 0 0 2 0 0 0
    Unitary Group 0 0 0 0 0 0 0 0 2 0 0 0
    United Atom Model 0 0 0 0 0 0 0 0 3 0 0 0
    Unsupervised Learning 0 0 0 0 0 0 0 0 1 0 0 0
    VBCI: A Valence Bond Configuration Interaction Method that Includes Dynamic Correlation 0 0 0 0 0 0 3 1 0 0 0 0
    Valence Bond (VB) Theory 0 0 0 0 0 0 0 0 4 0 0 0
    Valence Bond Curve Crossing Models 0 0 0 0 0 0 3 3 0 0 0 0
    Valence Bond Self-consistent Field (VBSCF) 0 0 0 0 0 0 0 0 0 0 0 0
    Valence Shell Electron Pair Repulsion (VSEPR) Theory 0 0 0 0 0 0 0 0 1 0 0 0
    Variational Principle 0 0 0 0 0 0 0 0 1 0 0 0
    Vibrational Energy Level Calculations 0 0 0 0 0 0 0 0 0 0 0 0
    Vibrational Spectra from Quasiclassical Direct Ab Initio Dynamics 0 0 0 0 0 0 0 0 0 0 0 0
    Vibronic Dynamics in Polyatomic Molecules 0 0 0 0 0 0 0 1 0 0 0 0
    Vibronic Interactions 0 0 0 0 0 0 0 0 0 0 0 0
    Virial Theorem 0 0 0 0 0 0 0 0 2 0 0 0
    Walsh Diagram 0 0 0 0 0 0 0 0 1 0 0 0
    Walsh's Rules 0 0 0 0 0 0 0 0 1 0 0 0
    Water Clusters 0 0 0 0 0 0 3 9 0 0 0 0
    Wave Packets 0 0 0 0 0 0 1 0 0 0 0 0
    Wave Vector 0 0 0 0 0 0 0 0 0 0 0 0
    Wavefunction 0 0 0 0 0 0 0 0 0 0 0 0
    Wavefunctions and Chemical Bonding: Interpretation 0 0 0 0 0 0 2 0 0 2 0 0
    Wavelet Transforms 0 0 0 0 0 0 0 0 0 0 0 0
    Woodward–Hoffmann Rules 0 0 0 0 0 0 0 0 1 0 0 0
    Workstation 0 0 0 0 0 0 0 0 2 0 0 0
    X-Ray Crystallographic Analysis and Semiempirical Computations 0 0 0 0 0 0 2 5 0 0 0 0
    Zeolites: Applications of Computational Methods 0 0 0 0 0 0 1 1 0 0 0 0
    Zero Differential Overlap (ZDO) Approximation 0 0 0 0 0 0 0 0 0 0 0 0
    Zero-point Vibrational Energy (ZPE or ZPVE) 0 0 0 0 0 0 0 0 3 0 0 0
    r12-Dependent Wavefunctions 0 0 0 0 0 0 0 6 0 0 0 0
    rms (Root Mean Square) 0 0 0 0 0 0 0 0 0 0 0 0
    van derWaals Interaction 0 0 0 0 0 0 0 0 3 0 0 0
    van derWaals Molecules 0 0 0 0 0 0 0 0 1 0 0 0


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