Internet Journal of Chemistry

ISSN: 1099-8292

Keywords

A
 
ab initio
(1998, 1, 13) CASSCF/MCQDPT2 study on electron and hydrogen-atom transfer from ethene derivatives to singlet oxygen - implication for peroxidation processes
(1998, 1, 14) Interaction of Water with Small Zeolite-like Clusters
(1998, 1, 18) The Structure of Hexamethyl Dewar Benzene, Revisited by Ab Initio Theory
(1998, 1, 21) The tautomerism of pyridazinediones
(1998, 1, 24) An Ab Initio UHF Study of the Equilibrium and Dissociation Saddle Point Geometries of the Hydronium Radical
(1998, 1, 25) Coupling Between Molecular Orbital Shape Evolution and Inversion Vibration within the Hydronium Radical
(1998, 1, 27) Alkaline Hydrolysis of a -Lactam Ring
(1998, 1, 38) Heterocycles as bioisosteres for the -carboxylate moiety of glutamate in AMPA receptor agonists: A review and theoretical study.
(1999, 2, 6) A Theoretical Study of the -Facial and Stereoselectivites in the Diels-Alder Cycloadditions of Cyclopentadiene and 1,3-Cyclohexadiene with 7-Azabenzonorbornadienes and 5,6-Benzo-2-azabicyclo[2.2.2]oct-7-ene-3-one
(1999, 2, 9) Molecular Structure of p-Methyl Benzene Sulphonyl Halides and Benzene Sulphonyl Chloride from Quantum-Mechanical Calculations and Gas-Phase Electron Diffraction
(1999, 2, 16) Ab Initio Study of the Chemical Reactivity of Oxo--Lactam Structure
(1999, 2, 18) Theoretical Study of Proton Transfer Reactions in a -Lactam Ring
(1999, 2, 23) A G2 Level Study of Monosilabenzene, Monogermabenzene and Their Dewar Benzene and Prismane Isomers

 

 

Ab Initio
(1998, 1, 13) CASSCF/MCQDPT2 study on electron and hydrogen-atom transfer from ethene derivatives to singlet oxygen - implication for peroxidation processes
(1998, 1, 14) Interaction of Water with Small Zeolite-like Clusters
(1998, 1, 18) The Structure of Hexamethyl Dewar Benzene, Revisited by Ab Initio Theory
(1998, 1, 21) The tautomerism of pyridazinediones
(1998, 1, 24) An Ab Initio UHF Study of the Equilibrium and Dissociation Saddle Point Geometries of the Hydronium Radical
(1998, 1, 25) Coupling Between Molecular Orbital Shape Evolution and Inversion Vibration within the Hydronium Radical
(1998, 1, 27) Alkaline Hydrolysis of a -Lactam Ring
(1998, 1, 38) Heterocycles as bioisosteres for the -carboxylate moiety of glutamate in AMPA receptor agonists: A review and theoretical study.
(1999, 2, 6) A Theoretical Study of the -Facial and Stereoselectivites in the Diels-Alder Cycloadditions of Cyclopentadiene and 1,3-Cyclohexadiene with 7-Azabenzonorbornadienes and 5,6-Benzo-2-azabicyclo[2.2.2]oct-7-ene-3-one
(1999, 2, 9) Molecular Structure of p-Methyl Benzene Sulphonyl Halides and Benzene Sulphonyl Chloride from Quantum-Mechanical Calculations and Gas-Phase Electron Diffraction
(1999, 2, 16) Ab Initio Study of the Chemical Reactivity of Oxo--Lactam Structure
(1999, 2, 18) Theoretical Study of Proton Transfer Reactions in a -Lactam Ring
(1999, 2, 23) A G2 Level Study of Monosilabenzene, Monogermabenzene and Their Dewar Benzene and Prismane Isomers

 

 

Ab initio
(1998, 1, 13) CASSCF/MCQDPT2 study on electron and hydrogen-atom transfer from ethene derivatives to singlet oxygen - implication for peroxidation processes
(1998, 1, 14) Interaction of Water with Small Zeolite-like Clusters
(1998, 1, 18) The Structure of Hexamethyl Dewar Benzene, Revisited by Ab Initio Theory
(1998, 1, 21) The tautomerism of pyridazinediones
(1998, 1, 24) An Ab Initio UHF Study of the Equilibrium and Dissociation Saddle Point Geometries of the Hydronium Radical
(1998, 1, 25) Coupling Between Molecular Orbital Shape Evolution and Inversion Vibration within the Hydronium Radical
(1998, 1, 27) Alkaline Hydrolysis of a -Lactam Ring
(1998, 1, 38) Heterocycles as bioisosteres for the -carboxylate moiety of glutamate in AMPA receptor agonists: A review and theoretical study.
(1999, 2, 6) A Theoretical Study of the -Facial and Stereoselectivites in the Diels-Alder Cycloadditions of Cyclopentadiene and 1,3-Cyclohexadiene with 7-Azabenzonorbornadienes and 5,6-Benzo-2-azabicyclo[2.2.2]oct-7-ene-3-one
(1999, 2, 9) Molecular Structure of p-Methyl Benzene Sulphonyl Halides and Benzene Sulphonyl Chloride from Quantum-Mechanical Calculations and Gas-Phase Electron Diffraction
(1999, 2, 16) Ab Initio Study of the Chemical Reactivity of Oxo--Lactam Structure
(1999, 2, 18) Theoretical Study of Proton Transfer Reactions in a -Lactam Ring
(1999, 2, 23) A G2 Level Study of Monosilabenzene, Monogermabenzene and Their Dewar Benzene and Prismane Isomers

 

 

ab initio calculations
(1998, 1, 9) Nuclear Dynamical Study of Carbon and Oxygen Spectator X-ray Emission Spectra of Carbon Monoxide
(1998, 1, 11) Computational Studies of (PCl3)MCl5(M=Nb, Mo, W, and Re) complexes.
(1998, 1, 12) The intermolecular potential energy surface of CO2-Ar and its effect on collisional energy transfer

 

 

activities.
(1999, 2, 24) Some Electrode Theorems with Experimental Corroboration, Inclusive of the Ag/AgCl System

 

 

adsorption theory
(2000, 3, 14) Some generalization of Langmuir adsorption isotherm

 

 

AIPHOS
(1998, 1, 35) The Creation of a Super-Chemist by Using Computers in the Chemical Industry

 

 

Alignment
(1998, 1, 37) Similarity Searching in Files of Three-Dimensional Chemical Structures: Identification Of Bioactive Molecules

 

 

alignment dependence
(2000, 3, 10) Evaluation of Alignment Dependence in 3D-QSAR Model Construction Using 4D-QSAR Analysis

 

 

alkaline hydrolysis
(1999, 2, 16) Ab Initio Study of the Chemical Reactivity of Oxo--Lactam Structure

 

 

AM1
(1998, 1, 6) Computational chemistry study of polymethylsiloxane structure and vibrational spectra
(1999, 2, 2) Structure and E-Z isomerization of -pyridylcinnamic acids studied by ab initio and semiempirical methods
(1999, 2, 6) A Theoretical Study of the -Facial and Stereoselectivites in the Diels-Alder Cycloadditions of Cyclopentadiene and 1,3-Cyclohexadiene with 7-Azabenzonorbornadienes and 5,6-Benzo-2-azabicyclo[2.2.2]oct-7-ene-3-one

 

 

Aminobenzonitriles
(1998, 1, 5) Dual Fluorescence: A Theoretical Study of the Electronic Excitations of (N,N)-bridged 4-Aminobenzonitriles

 

 

AMPA
(1998, 1, 38) Heterocycles as bioisosteres for the -carboxylate moiety of glutamate in AMPA receptor agonists: A review and theoretical study.

 

 

Analysis
(1998, 1, 8) A New Multifiber Spectrometer for Spatially and Time Resolved Laser Induced Breakdown Analysis

 

 

Anharmonicity constant
(2000, 3, 5) Performance of the Effective-characteristic-polynomial 2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels

 

 

Animated Gifs
(1998, 1, 25) Coupling Between Molecular Orbital Shape Evolution and Inversion Vibration within the Hydronium Radical

 

 

anticancer drug design
(1999, 2, 8) Modelling of the Interactions of Some Inhibitors with the Farnesyl Protein Transferase by Biodock. A Stochastic Approach to the Automated Docking of Ligands to Biomacromolecules.

 

 

antigen/antibody
(2000, 3, 11) Hybrid QM/MM Study of a Fundamental Biological Interaction Surrounded by its Protein Environment

 

 

aqueous
(1998, 1, 21) The tautomerism of pyridazinediones

 

 

aqueous mixtures
(1998, 1, 7) Dynamics of Na+ and Cl- ions solvation in aqueous mixtures of formamide using molecular dynamics simulations.

 

 

aqueous solutions
(1998, 1, 16) The study of anomalous behaviour of heat capacity in methanol-water mixture from MD simulations.

 

 

Ar
(1999, 2, 20) MC simulation of vibrational frequency shift of infinitely diluted Ar/HF solution.

 

 

Archiving
(1998, 1, 32) Databases - The Journals of the 21st Century

 

 

Arenes
(1998, 1, 29) Substitution Effects on the Stability of High-Valent Titanium Arene Complexes

 

 

aromatic amide interaction
(1999, 2, 5) Simulated Annealing Studies on Aromatic-Amide Interaction in Phe-Gly-Gly Tripeptide Using Different Force Fields.

 

 

aromatic azide
(1998, 1, 2) Correlation Between Photochemical Activity and Excited State Electronic Structure of Aromatic Azides

 

 

auxins
(1998, 1, 26) Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds

 

 

B
 
Benzene
(1999, 2, 23) A G2 Level Study of Monosilabenzene, Monogermabenzene and Their Dewar Benzene and Prismane Isomers

 

 

benziodazole
(1998, 1, 31) Theoretical Studies of Hypervalent Iodine Compounds

 

 

Beowulf cluster
(2000, 3, 4) Commodity Cluster Computing for Computational Chemistry

 

 

beta-lactam
(1999, 2, 16) Ab Initio Study of the Chemical Reactivity of Oxo--Lactam Structure

 

 

binding energy
(1998, 1, 29) Substitution Effects on the Stability of High-Valent Titanium Arene Complexes

 

 

bioisostereism
(1998, 1, 38) Heterocycles as bioisosteres for the -carboxylate moiety of glutamate in AMPA receptor agonists: A review and theoretical study.

 

 

biological activity
(1998, 1, 33) Making the Computer Understand Chemistry

 

 

biphenyl
(1999, 2, 15) Solvent Influence on the Shape of The Biphenyl Molecule

 

 

bismuth
(2000, 3, 12) Benchmarking Potential Energy Models Against Bulk Properties for Simulations of Bismuth Clusters

 

 

blood group
(1998, 1, 10) Molecular modeling of native and mutated lima bean lectin : Dissection of lectin/blood group A trisaccharide interactions.

 

 

bond separation
(1999, 2, 23) A G2 Level Study of Monosilabenzene, Monogermabenzene and Their Dewar Benzene and Prismane Isomers

 

 

BSSE
(2000, 3, 6) The Water Dimer: Symmetries and ZPE Corrections According to Intermolecular Distance

 

 

C
 
capacitance
(1999, 2, 24) Some Electrode Theorems with Experimental Corroboration, Inclusive of the Ag/AgCl System

 

 

Carbon dioxide-argon
(1998, 1, 12) The intermolecular potential energy surface of CO2-Ar and its effect on collisional energy transfer

 

 

carborane
(1999, 2, 10) The First Neodymacarborane Cluster: A Structural Investigation

 

 

carboxylate
(1998, 1, 38) Heterocycles as bioisosteres for the -carboxylate moiety of glutamate in AMPA receptor agonists: A review and theoretical study.

 

 

catalyst design
(1998, 1, 17) Impulse Oscillation Model as a Tool for Catalyst Design

 

 

Channel
(2000, 3, 8) A Mechanism for Creating Chemically Oriented Internet Search Channels

 

 

Charge transfer
(1998, 1, 5) Dual Fluorescence: A Theoretical Study of the Electronic Excitations of (N,N)-bridged 4-Aminobenzonitriles

 

 

ChemDraw
(Library, 25) Chemical Drawing Programs - The Comparison of ISIS/Draw, ChemDraw, ChemWindow, ChemSketch and Chemistry 4-D Draw

 

 

chemical drawing programs
(Library, 25) Chemical Drawing Programs - The Comparison of ISIS/Draw, ChemDraw, ChemWindow, ChemSketch and Chemistry 4-D Draw

 

 

Chemical information
(2000, 3, 1) MolBank: First Fully Web-Based Publication of Chemical Reaction Data of Individual Molecules with Structure Search and Submission
(2000, 3, 2) Sharing Product Physical Characteristics over the Internet

 

 

chemical information
(2000, 3, 1) MolBank: First Fully Web-Based Publication of Chemical Reaction Data of Individual Molecules with Structure Search and Submission
(2000, 3, 2) Sharing Product Physical Characteristics over the Internet

 

 

chemical journal
(2000, 3, 1) MolBank: First Fully Web-Based Publication of Chemical Reaction Data of Individual Molecules with Structure Search and Submission

 

 

chemical supplier
(2000, 3, 2) Sharing Product Physical Characteristics over the Internet

 

 

Chemistry
(2000, 3, 8) A Mechanism for Creating Chemically Oriented Internet Search Channels
(1999, 2, 21) An Electronic Discussion Forum for Organic Chemistry - the ORGLIST Case

 

 

chemistry
(2000, 3, 8) A Mechanism for Creating Chemically Oriented Internet Search Channels
(1999, 2, 21) An Electronic Discussion Forum for Organic Chemistry - the ORGLIST Case

 

 

Chemistry 4-D Draw
(Library, 25) Chemical Drawing Programs - The Comparison of ISIS/Draw, ChemDraw, ChemWindow, ChemSketch and Chemistry 4-D Draw

 

 

ChemSketch
(Library, 25) Chemical Drawing Programs - The Comparison of ISIS/Draw, ChemDraw, ChemWindow, ChemSketch and Chemistry 4-D Draw

 

 

ChemSymphony
(2000, 3, 7) Hierarchical display of Chemical Data in Web Browsers

 

 

ChemWindow
(Library, 25) Chemical Drawing Programs - The Comparison of ISIS/Draw, ChemDraw, ChemWindow, ChemSketch and Chemistry 4-D Draw

 

 

Chime
(1998, 1, 26) Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds

 

 

cluster computing
(2000, 3, 4) Commodity Cluster Computing for Computational Chemistry

 

 

clustering tendency
(1999, 2, 19) The Development of Calibration Models for Spectroscopic Data Using Principal Component Regression

 

 

clusters
(2000, 3, 12) Benchmarking Potential Energy Models Against Bulk Properties for Simulations of Bismuth Clusters

 

 

combinatorial chemistry
(1998, 1, 33) Making the Computer Understand Chemistry

 

 

CoMFA
(1999, 2, 11) Pseudoreceptor and QSAR Analysis of New Class of Analgesics

 

 

Computational chemistry
(2000, 3, 4) Commodity Cluster Computing for Computational Chemistry

 

 

computed transition-state structures
(1999, 2, 2) Structure and E-Z isomerization of -pyridylcinnamic acids studied by ab initio and semiempirical methods

 

 

computer
(1998, 1, 34) SESAMI: An Integrated Desktop Structure Elucidation Tool

 

 

computer modeling
(1999, 2, 11) Pseudoreceptor and QSAR Analysis of New Class of Analgesics

 

 

computer simulation
(1998, 1, 7) Dynamics of Na+ and Cl- ions solvation in aqueous mixtures of formamide using molecular dynamics simulations.
(1998, 1, 16) The study of anomalous behaviour of heat capacity in methanol-water mixture from MD simulations.

 

 

configurational isomerization
(1999, 2, 2) Structure and E-Z isomerization of -pyridylcinnamic acids studied by ab initio and semiempirical methods

 

 

conformational analysis
(1998, 1, 20) Computer-Aided Molecular Design of a New Generation of C5a Agonists and Antagonists

 

 

conformational equilibrium
(1999, 2, 15) Solvent Influence on the Shape of The Biphenyl Molecule

 

 

Copyright
(1998, 1, 32) Databases - The Journals of the 21st Century

 

 

Correlation energy
(2000, 3, 5) Performance of the Effective-characteristic-polynomial 2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels
(1998, 1, 30) Coupling-constant dependence of the Density Functional Correlation Energy: A numerical study.

 

 

correlation energy
(2000, 3, 5) Performance of the Effective-characteristic-polynomial 2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels
(1998, 1, 30) Coupling-constant dependence of the Density Functional Correlation Energy: A numerical study.

 

 

coupling-constant
(1998, 1, 30) Coupling-constant dependence of the Density Functional Correlation Energy: A numerical study.

 

 

crown ether styryl dyes
(1998, 1, 19) Application of Molecular Mechanics to the Study of Regio- and Stereoselectivity of Cation-dependent [2+2]-Photocycloaddition in Crown Ether Styryl Dyes

 

 

crystal structure
(1999, 2, 10) The First Neodymacarborane Cluster: A Structural Investigation

 

 

cyclic enkephalin analogs
(1999, 2, 11) Pseudoreceptor and QSAR Analysis of New Class of Analgesics

 

 

D
 
database
(2000, 3, 2) Sharing Product Physical Characteristics over the Internet

 

 

Databases
(1998, 1, 32) Databases - The Journals of the 21st Century

 

 

Database Searching
(1998, 1, 37) Similarity Searching in Files of Three-Dimensional Chemical Structures: Identification Of Bioactive Molecules

 

 

Dendrimers
(1998, 1, 15) Hyperbolic Modeling of Dendritic Polymers

 

 

Density Functional
(1998, 1, 1) Self-consistent Quantum Monte Carlo Simulations of the Structure in the Liquid and Liquid-Vapor Interfaces of Gallium and Aluminum

 

 

Density Functional Theory (DFT)
(1998, 1, 3) Organoselenium Compounds: Comparisons of Computational Methods, Geometries and Electron Density Distribution
(1998, 1, 12) The intermolecular potential energy surface of CO2-Ar and its effect on collisional energy transfer
(1998, 1, 30) Coupling-constant dependence of the Density Functional Correlation Energy: A numerical study.

 

 

Dewar Benzene
(1999, 2, 23) A G2 Level Study of Monosilabenzene, Monogermabenzene and Their Dewar Benzene and Prismane Isomers

 

 

Diels-Alder reaction
(1999, 2, 6) A Theoretical Study of the -Facial and Stereoselectivites in the Diels-Alder Cycloadditions of Cyclopentadiene and 1,3-Cyclohexadiene with 7-Azabenzonorbornadienes and 5,6-Benzo-2-azabicyclo[2.2.2]oct-7-ene-3-one

 

 

Dihydronium cation
(1999, 2, 25) Electronic Spectra of the Symmetric and Asymmetric Dihydronium Cations

 

 

diselenomalonaldehyde
(1999, 2, 13) [1,3]- and [1,5]-Hydrogen Shifts in Thials and Selenals

 

 

Display
(2000, 3, 7) Hierarchical display of Chemical Data in Web Browsers

 

 

dissociation of azido-group
(1998, 1, 2) Correlation Between Photochemical Activity and Excited State Electronic Structure of Aromatic Azides

 

 

dissociation rate
(1999, 2, 1) Quantum Wave Packet Dynamics of van der Waals Fragmentation

 

 

dithiamalonaldehyde
(1999, 2, 13) [1,3]- and [1,5]-Hydrogen Shifts in Thials and Selenals

 

 

diversity
(2000, 3, 9) From Fields to Pharmacophores: An Historical Perspective of Explicit 3D Molecular Similarity Calculations

 

 

diversity selection
(1999, 2, 14) Definition of an Optimal Subset of Organic Substituents. Interactive Visual Comparison of Various Selection Algorithms.

 

 

drug design
(2000, 3, 13) Lipophilicity Prediction of WB-4101 Analogues Using the ILM Approach

 

 

Dual fluorescence
(1998, 1, 5) Dual Fluorescence: A Theoretical Study of the Electronic Excitations of (N,N)-bridged 4-Aminobenzonitriles

 

 

dynamic visualization environment (DVE)
(1998, 1, 23) Exploration of Orbital Perturbations using the Dynamic Visualization Environment of Re_View3 and the WWW: Complete Valence Shell Orbital Correlation for the Insertion of Difluorocarbene into Ethene

 

 

E
 
electrochemical equilibria
(1999, 2, 24) Some Electrode Theorems with Experimental Corroboration, Inclusive of the Ag/AgCl System

 

 

electrodes
(1999, 2, 24) Some Electrode Theorems with Experimental Corroboration, Inclusive of the Ag/AgCl System

 

 

electrolyte solutions
(1998, 1, 7) Dynamics of Na+ and Cl- ions solvation in aqueous mixtures of formamide using molecular dynamics simulations.

 

 

electron diffraction
(1999, 2, 9) Molecular Structure of p-Methyl Benzene Sulphonyl Halides and Benzene Sulphonyl Chloride from Quantum-Mechanical Calculations and Gas-Phase Electron Diffraction

 

 

electronic chemical potential
(1999, 2, 24) Some Electrode Theorems with Experimental Corroboration, Inclusive of the Ag/AgCl System

 

 

electronic publication
(2000, 3, 1) MolBank: First Fully Web-Based Publication of Chemical Reaction Data of Individual Molecules with Structure Search and Submission

 

 

Electronic Publishing
(1998, 1, 32) Databases - The Journals of the 21st Century

 

 

electron impact ionization
(1998, 1, 4) New Evidences on photoemission electron impact ionization in time-of-flight mass spectrometer

 

 

electron transfer
(1998, 1, 13) CASSCF/MCQDPT2 study on electron and hydrogen-atom transfer from ethene derivatives to singlet oxygen - implication for peroxidation processes

 

 

electrostatic potential
(2000, 3, 9) From Fields to Pharmacophores: An Historical Perspective of Explicit 3D Molecular Similarity Calculations
(1998, 1, 28) On Convergence Acceleration of Multipolar and Orthogonal Expansions

 

 

elimination
(1999, 2, 18) Theoretical Study of Proton Transfer Reactions in a -Lactam Ring

 

 

Energy transfer
(1998, 1, 12) The intermolecular potential energy surface of CO2-Ar and its effect on collisional energy transfer

 

 

eneselenol
(1999, 2, 13) [1,3]- and [1,5]-Hydrogen Shifts in Thials and Selenals

 

 

enethiol
(1999, 2, 13) [1,3]- and [1,5]-Hydrogen Shifts in Thials and Selenals

 

 

entropy
(1999, 2, 22) Two-dimensional Melting

 

 

EROS
(1998, 1, 35) The Creation of a Super-Chemist by Using Computers in the Chemical Industry

 

 

ESFF forcefield
(1999, 2, 12) Computer modeling with the ESFF forcefield of human dihydrofolate reductase ternary complex with NADPH and piritrexim (PTX) inhibitor.

 

 

excitation spectra
(1999, 2, 25) Electronic Spectra of the Symmetric and Asymmetric Dihydronium Cations

 

 

excited state
(1998, 1, 2) Correlation Between Photochemical Activity and Excited State Electronic Structure of Aromatic Azides

 

 

extrapolation
(1998, 1, 28) On Convergence Acceleration of Multipolar and Orthogonal Expansions

 

 

F
 
farnesyl transferase
(1999, 2, 8) Modelling of the Interactions of Some Inhibitors with the Farnesyl Protein Transferase by Biodock. A Stochastic Approach to the Automated Docking of Ligands to Biomacromolecules.

 

 

Fermi surface
(1999, 2, 24) Some Electrode Theorems with Experimental Corroboration, Inclusive of the Ag/AgCl System

 

 

formamide.
(1998, 1, 7) Dynamics of Na+ and Cl- ions solvation in aqueous mixtures of formamide using molecular dynamics simulations.

 

 

frequency shift
(1999, 2, 20) MC simulation of vibrational frequency shift of infinitely diluted Ar/HF solution.

 

 

Friedel Oscillations
(2000, 3, 12) Benchmarking Potential Energy Models Against Bulk Properties for Simulations of Bismuth Clusters

 

 

G
 
G2
(1999, 2, 23) A G2 Level Study of Monosilabenzene, Monogermabenzene and Their Dewar Benzene and Prismane Isomers

 

 

gamma-lactam
(1999, 2, 18) Theoretical Study of Proton Transfer Reactions in a -Lactam Ring

 

 

Genetic Algorithms
(1998, 1, 37) Similarity Searching in Files of Three-Dimensional Chemical Structures: Identification Of Bioactive Molecules

 

 

geometry optimization
(1998, 1, 11) Computational Studies of (PCl3)MCl5(M=Nb, Mo, W, and Re) complexes.
(1999, 2, 2) Structure and E-Z isomerization of -pyridylcinnamic acids studied by ab initio and semiempirical methods

 

 

Germabenzene
(1999, 2, 23) A G2 Level Study of Monosilabenzene, Monogermabenzene and Their Dewar Benzene and Prismane Isomers

 

 

GFA
(1999, 2, 11) Pseudoreceptor and QSAR Analysis of New Class of Analgesics

 

 

glutamate
(1998, 1, 38) Heterocycles as bioisosteres for the -carboxylate moiety of glutamate in AMPA receptor agonists: A review and theoretical study.

 

 

glycophorin A
(1999, 2, 4) Monte Carlo Simulation of Peptides in Membrane Using Heterogeneous Implicit Solvation Model

 

 

Gouy-Chapman-Stern interface
(1999, 2, 24) Some Electrode Theorems with Experimental Corroboration, Inclusive of the Ag/AgCl System

 

 

Graphic interface
(2000, 3, 3) BatchMan: a Graphical Interface for Quantum Calculations in a PC-Windows Environment

 

 

Graphics
(1998, 1, 25) Coupling Between Molecular Orbital Shape Evolution and Inversion Vibration within the Hydronium Radical

 

 

H
 
hard-core potential
(1999, 2, 22) Two-dimensional Melting

 

 

Hartree-Fock
(1998, 1, 31) Theoretical Studies of Hypervalent Iodine Compounds

 

 

heat capacity
(1998, 1, 16) The study of anomalous behaviour of heat capacity in methanol-water mixture from MD simulations.

 

 

heterocyclic
(1998, 1, 38) Heterocycles as bioisosteres for the -carboxylate moiety of glutamate in AMPA receptor agonists: A review and theoretical study.

 

 

heterocyclic chemistry
(1998, 1, 31) Theoretical Studies of Hypervalent Iodine Compounds

 

 

Hexamethyl Dewar Benzene
(1998, 1, 18) The Structure of Hexamethyl Dewar Benzene, Revisited by Ab Initio Theory

 

 

HF
(1998, 1, 3) Organoselenium Compounds: Comparisons of Computational Methods, Geometries and Electron Density Distribution
(1999, 2, 20) MC simulation of vibrational frequency shift of infinitely diluted Ar/HF solution.

 

 

HF/3-21 G(*)
(1999, 2, 2) Structure and E-Z isomerization of -pyridylcinnamic acids studied by ab initio and semiempirical methods

 

 

histogram method
(1999, 2, 22) Two-dimensional Melting

 

 

HIV antiviral agents
(1999, 2, 7) QSAR Studies of Antiviral Agents Using Structure-Activity Maps

 

 

human dihydrofale reductase
(1999, 2, 12) Computer modeling with the ESFF forcefield of human dihydrofolate reductase ternary complex with NADPH and piritrexim (PTX) inhibitor.

 

 

Hydronium Radical
(1998, 1, 24) An Ab Initio UHF Study of the Equilibrium and Dissociation Saddle Point Geometries of the Hydronium Radical
(1998, 1, 25) Coupling Between Molecular Orbital Shape Evolution and Inversion Vibration within the Hydronium Radical

 

 

Hydronium radical
(1998, 1, 24) An Ab Initio UHF Study of the Equilibrium and Dissociation Saddle Point Geometries of the Hydronium Radical
(1998, 1, 25) Coupling Between Molecular Orbital Shape Evolution and Inversion Vibration within the Hydronium Radical

 

 

Hyperbolic Modeling
(1998, 1, 15) Hyperbolic Modeling of Dendritic Polymers

 

 

Hypersurface
(2000, 3, 5) Performance of the Effective-characteristic-polynomial 2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels

 

 

hypervalent
(1998, 1, 31) Theoretical Studies of Hypervalent Iodine Compounds

 

 

I
 
ILM
(2000, 3, 13) Lipophilicity Prediction of WB-4101 Analogues Using the ILM Approach

 

 

Impulse Oscillation Model
(1998, 1, 17) Impulse Oscillation Model as a Tool for Catalyst Design

 

 

inner shell spectroscopy
(1998, 1, 9) Nuclear Dynamical Study of Carbon and Oxygen Spectator X-ray Emission Spectra of Carbon Monoxide

 

 

interaction similarity
(1998, 1, 26) Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds

 

 

Interface
(1998, 1, 1) Self-consistent Quantum Monte Carlo Simulations of the Structure in the Liquid and Liquid-Vapor Interfaces of Gallium and Aluminum

 

 

internet
(2000, 3, 2) Sharing Product Physical Characteristics over the Internet
(1999, 2, 21) An Electronic Discussion Forum for Organic Chemistry - the ORGLIST Case

 

 

iodine
(1998, 1, 31) Theoretical Studies of Hypervalent Iodine Compounds

 

 

ionic mobility
(1998, 1, 7) Dynamics of Na+ and Cl- ions solvation in aqueous mixtures of formamide using molecular dynamics simulations.

 

 

IR Spectra
(2000, 3, 7) Hierarchical display of Chemical Data in Web Browsers

 

 

ISIS/Draw
(Library, 25) Chemical Drawing Programs - The Comparison of ISIS/Draw, ChemDraw, ChemWindow, ChemSketch and Chemistry 4-D Draw

 

 

J
 
Java
(2000, 3, 7) Hierarchical display of Chemical Data in Web Browsers

 

 

java animation
(1998, 1, 36) Visualization of the Orientational Order-Disorder Phase Transitions in Plastic Molecular Clusters

 

 

JCAMP
(2000, 3, 7) Hierarchical display of Chemical Data in Web Browsers

 

 

jSPEC
(2000, 3, 7) Hierarchical display of Chemical Data in Web Browsers

 

 

L
 
L22F variant
(1999, 2, 12) Computer modeling with the ESFF forcefield of human dihydrofolate reductase ternary complex with NADPH and piritrexim (PTX) inhibitor.

 

 

labeled graph isomorphism
(1999, 2, 17) An Efficient Algorithm for Similarity Analysis of Molecules

 

 

Langmuir isotherm
(2000, 3, 14) Some generalization of Langmuir adsorption isotherm

 

 

Laser
(1998, 1, 8) A New Multifiber Spectrometer for Spatially and Time Resolved Laser Induced Breakdown Analysis

 

 

laser induced photoelectron
(1998, 1, 4) New Evidences on photoemission electron impact ionization in time-of-flight mass spectrometer

 

 

lectins
(1998, 1, 10) Molecular modeling of native and mutated lima bean lectin : Dissection of lectin/blood group A trisaccharide interactions.


Libraries
(1998, 1, 32) Databases - The Journals of the 21st Century

 

 

lipophilicity
(2000, 3, 13) Lipophilicity Prediction of WB-4101 Analogues Using the ILM Approach

 

 

Liquid Metal Structure
(1998, 1, 1) Self-consistent Quantum Monte Carlo Simulations of the Structure in the Liquid and Liquid-Vapor Interfaces of Gallium and Aluminum

 

 

liquid water model
(2000, 3, 6) The Water Dimer: Symmetries and ZPE Corrections According to Intermolecular Distance

 

 

listserv
(1999, 2, 21) An Electronic Discussion Forum for Organic Chemistry - the ORGLIST Case

 

 

logP
(2000, 3, 13) Lipophilicity Prediction of WB-4101 Analogues Using the ILM Approach

 

 

M
 
Macromolecular Geometry
(1998, 1, 15) Hyperbolic Modeling of Dendritic Polymers

 

 

MAGE
(1998, 1, 26) Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds

 

 

mailing list
(1999, 2, 21) An Electronic Discussion Forum for Organic Chemistry - the ORGLIST Case

 

 

Markov chain
(1998, 1, 22) Dihedral Probability Cluster Monte Carlo Procedure for Conformational Analysis of Proteins

 

 

maximal clique algorithm
(1999, 2, 17) An Efficient Algorithm for Similarity Analysis of Molecules

 

 

maximal common labeled subgraph
(1999, 2, 17) An Efficient Algorithm for Similarity Analysis of Molecules

 

 

maximal common substructure
(1999, 2, 17) An Efficient Algorithm for Similarity Analysis of Molecules

 

 

MCSCF
(1999, 2, 25) Electronic Spectra of the Symmetric and Asymmetric Dihydronium Cations

 

 

MDL Molfile
(2000, 3, 7) Hierarchical display of Chemical Data in Web Browsers

 

 

methanol
(1998, 1, 16) The study of anomalous behaviour of heat capacity in methanol-water mixture from MD simulations.

 

 

MFA
(1999, 2, 11) Pseudoreceptor and QSAR Analysis of New Class of Analgesics

 

 

mixed solvents
(1998, 1, 7) Dynamics of Na+ and Cl- ions solvation in aqueous mixtures of formamide using molecular dynamics simulations.

 

 

MMX
(1998, 1, 19) Application of Molecular Mechanics to the Study of Regio- and Stereoselectivity of Cation-dependent [2+2]-Photocycloaddition in Crown Ether Styryl Dyes

 

 

MNDO
(1999, 2, 2) Structure and E-Z isomerization of -pyridylcinnamic acids studied by ab initio and semiempirical methods

 

 

MNDO-PM3
(1998, 1, 2) Correlation Between Photochemical Activity and Excited State Electronic Structure of Aromatic Azides

 

 

model validation
(1999, 2, 19) The Development of Calibration Models for Spectroscopic Data Using Principal Component Regression

 

 

MolBank
(2000, 3, 1) MolBank: First Fully Web-Based Publication of Chemical Reaction Data of Individual Molecules with Structure Search and Submission

 

 

molecular alignment
(1998, 1, 26) Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds

 

 

molecular animations
(1998, 1, 23) Exploration of Orbital Perturbations using the Dynamic Visualization Environment of Re_View3 and the WWW: Complete Valence Shell Orbital Correlation for the Insertion of Difluorocarbene into Ethene

 

 

molecular cluster
(1998, 1, 36) Visualization of the Orientational Order-Disorder Phase Transitions in Plastic Molecular Clusters

 

 

molecular docking
(1999, 2, 8) Modelling of the Interactions of Some Inhibitors with the Farnesyl Protein Transferase by Biodock. A Stochastic Approach to the Automated Docking of Ligands to Biomacromolecules.

 

 

molecular dynamics
(2000, 3, 13) Lipophilicity Prediction of WB-4101 Analogues Using the ILM Approach
(1998, 1, 7) Dynamics of Na+ and Cl- ions solvation in aqueous mixtures of formamide using molecular dynamics simulations.
(1998, 1, 12) The intermolecular potential energy surface of CO2-Ar and its effect on collisional energy transfer
(1998, 1, 16) The study of anomalous behaviour of heat capacity in methanol-water mixture from MD simulations.
(1999, 2, 12) Computer modeling with the ESFF forcefield of human dihydrofolate reductase ternary complex with NADPH and piritrexim (PTX) inhibitor.
(1999, 2, 15) Solvent Influence on the Shape of The Biphenyl Molecule

 

 

Molecular Dynamics
(2000, 3, 13) Lipophilicity Prediction of WB-4101 Analogues Using the ILM Approach
(1998, 1, 7) Dynamics of Na+ and Cl- ions solvation in aqueous mixtures of formamide using molecular dynamics simulations.
(1998, 1, 12) The intermolecular potential energy surface of CO2-Ar and its effect on collisional energy transfer
(1998, 1, 16) The study of anomalous behaviour of heat capacity in methanol-water mixture from MD simulations.
(1999, 2, 12) Computer modeling with the ESFF forcefield of human dihydrofolate reductase ternary complex with NADPH and piritrexim (PTX) inhibitor.
(1999, 2, 15) Solvent Influence on the Shape of The Biphenyl Molecule

 

 

Molecular Fields
(1998, 1, 37) Similarity Searching in Files of Three-Dimensional Chemical Structures: Identification Of Bioactive Molecules

 

 

molecular integrals
(1998, 1, 28) On Convergence Acceleration of Multipolar and Orthogonal Expansions

 

 

molecular level
(1998, 1, 17) Impulse Oscillation Model as a Tool for Catalyst Design

 

 

molecular mechanics
(1998, 1, 19) Application of Molecular Mechanics to the Study of Regio- and Stereoselectivity of Cation-dependent [2+2]-Photocycloaddition in Crown Ether Styryl Dyes

 

 

molecular modeling
(1998, 1, 10) Molecular modeling of native and mutated lima bean lectin : Dissection of lectin/blood group A trisaccharide interactions.
(1998, 1, 26) Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds
(1999, 2, 4) Monte Carlo Simulation of Peptides in Membrane Using Heterogeneous Implicit Solvation Model

 

 

molecular similarity analysis
(1999, 2, 7) QSAR Studies of Antiviral Agents Using Structure-Activity Maps
(1999, 2, 17) An Efficient Algorithm for Similarity Analysis of Molecules

 

 

Molecular Similarity Measure
(1998, 1, 37) Similarity Searching in Files of Three-Dimensional Chemical Structures: Identification Of Bioactive Molecules

 

 

molecular simulations
(1998, 1, 23) Exploration of Orbital Perturbations using the Dynamic Visualization Environment of Re_View3 and the WWW: Complete Valence Shell Orbital Correlation for the Insertion of Difluorocarbene into Ethene

 

 

molecular visualization
(1998, 1, 23) Exploration of Orbital Perturbations using the Dynamic Visualization Environment of Re_View3 and the WWW: Complete Valence Shell Orbital Correlation for the Insertion of Difluorocarbene into Ethene

 

 

Molecule
(2000, 3, 7) Hierarchical display of Chemical Data in Web Browsers

 

 

Monte Carlo
(1998, 1, 22) Dihedral Probability Cluster Monte Carlo Procedure for Conformational Analysis of Proteins
(1999, 2, 20) MC simulation of vibrational frequency shift of infinitely diluted Ar/HF solution.
(1999, 2, 22) Two-dimensional Melting

 

 

Morse potential
(2000, 3, 5) Performance of the Effective-characteristic-polynomial 2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels

 

 

MP2
(1998, 1, 3) Organoselenium Compounds: Comparisons of Computational Methods, Geometries and Electron Density Distribution
(1998, 1, 18) The Structure of Hexamethyl Dewar Benzene, Revisited by Ab Initio Theory
(1998, 1, 27) Alkaline Hydrolysis of a -Lactam Ring
(1998, 1, 31) Theoretical Studies of Hypervalent Iodine Compounds
(1999, 2, 18) Theoretical Study of Proton Transfer Reactions in a -Lactam Ring

 

 

multiple charged ions
(1998, 1, 4) New Evidences on photoemission electron impact ionization in time-of-flight mass spectrometer

 

 

Multipoles
(1998, 1, 28) On Convergence Acceleration of Multipolar and Orthogonal Expansions

 

 

multivariate calibration
(1999, 2, 19) The Development of Calibration Models for Spectroscopic Data Using Principal Component Regression

 

 

N
 
n-alkyl-IAA
(1998, 1, 26) Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds

 

 

NMR Spectra
(2000, 3, 7) Hierarchical display of Chemical Data in Web Browsers

 

 

NMR structure
(1998, 1, 20) Computer-Aided Molecular Design of a New Generation of C5a Agonists and Antagonists

 

 

non-electrolyte solutions
(1998, 1, 16) The study of anomalous behaviour of heat capacity in methanol-water mixture from MD simulations.

 

 

nonlinearity
(1999, 2, 19) The Development of Calibration Models for Spectroscopic Data Using Principal Component Regression

 

 

O
 
oligosaccharide
(1998, 1, 10) Molecular modeling of native and mutated lima bean lectin : Dissection of lectin/blood group A trisaccharide interactions.

 

 

online journal
(2000, 3, 1) MolBank: First Fully Web-Based Publication of Chemical Reaction Data of Individual Molecules with Structure Search and Submission

 

 

online submission
(2000, 3, 1) MolBank: First Fully Web-Based Publication of Chemical Reaction Data of Individual Molecules with Structure Search and Submission

 

 

opioid receptors
(1999, 2, 11) Pseudoreceptor and QSAR Analysis of New Class of Analgesics

 

 

Optical-Fibers
(1998, 1, 8) A New Multifiber Spectrometer for Spatially and Time Resolved Laser Induced Breakdown Analysis

 

 

orbital densities
(1998, 1, 23) Exploration of Orbital Perturbations using the Dynamic Visualization Environment of Re_View3 and the WWW: Complete Valence Shell Orbital Correlation for the Insertion of Difluorocarbene into Ethene

 

 

organic substituents
(1999, 2, 14) Definition of an Optimal Subset of Organic Substituents. Interactive Visual Comparison of Various Selection Algorithms.

 

 

organometallic chemistry
(1999, 2, 10) The First Neodymacarborane Cluster: A Structural Investigation

 

 

organoselenium
(1998, 1, 3) Organoselenium Compounds: Comparisons of Computational Methods, Geometries and Electron Density Distribution

 

 

outlier detection
(1999, 2, 19) The Development of Calibration Models for Spectroscopic Data Using Principal Component Regression

 

 

overtone
(1999, 2, 20) MC simulation of vibrational frequency shift of infinitely diluted Ar/HF solution.

 

 

P
 
parallel computing
(2000, 3, 4) Commodity Cluster Computing for Computational Chemistry

 

 

PCA
(1999, 2, 19) The Development of Calibration Models for Spectroscopic Data Using Principal Component Regression

 

 

PCR
(1999, 2, 19) The Development of Calibration Models for Spectroscopic Data Using Principal Component Regression

 

 

peptides
(1998, 1, 20) Computer-Aided Molecular Design of a New Generation of C5a Agonists and Antagonists

 

 

performance benchmarks
(2000, 3, 4) Commodity Cluster Computing for Computational Chemistry

 

 

peroxidation
(1998, 1, 13) CASSCF/MCQDPT2 study on electron and hydrogen-atom transfer from ethene derivatives to singlet oxygen - implication for peroxidation processes

 

 

Perturbation theory
(2000, 3, 5) Performance of the Effective-characteristic-polynomial 2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels

 

 

pharmacophores
(2000, 3, 9) From Fields to Pharmacophores: An Historical Perspective of Explicit 3D Molecular Similarity Calculations

 

 

phase transitions
(1998, 1, 36) Visualization of the Orientational Order-Disorder Phase Transitions in Plastic Molecular Clusters
(1999, 2, 22) Two-dimensional Melting

 

 

photo-controlled molecular devices
(1998, 1, 19) Application of Molecular Mechanics to the Study of Regio- and Stereoselectivity of Cation-dependent [2+2]-Photocycloaddition in Crown Ether Styryl Dyes

 

 

photocycloaddition
(1998, 1, 19) Application of Molecular Mechanics to the Study of Regio- and Stereoselectivity of Cation-dependent [2+2]-Photocycloaddition in Crown Ether Styryl Dyes

 

 

physical characteristics
(2000, 3, 2) Sharing Product Physical Characteristics over the Internet

 

 

physical chemistry
(2000, 3, 14) Some generalization of Langmuir adsorption isotherm

 

 

physicochemical descriptors
(1998, 1, 33) Making the Computer Understand Chemistry

 

 

pi-complex
(1998, 1, 29) Substitution Effects on the Stability of High-Valent Titanium Arene Complexes

 

 

PIPBN
(1998, 1, 5) Dual Fluorescence: A Theoretical Study of the Electronic Excitations of (N,N)-bridged 4-Aminobenzonitriles

 

 

pKa
(1998, 1, 21) The tautomerism of pyridazinediones

 

 

pKa
(1998, 1, 38) Heterocycles as bioisosteres for the -carboxylate moiety of glutamate in AMPA receptor agonists: A review and theoretical study.

 

 

Plasma
(1998, 1, 8) A New Multifiber Spectrometer for Spatially and Time Resolved Laser Induced Breakdown Analysis

 

 

PM3
(1998, 1, 6) Computational chemistry study of polymethylsiloxane structure and vibrational spectra
(1998, 1, 14) Interaction of Water with Small Zeolite-like Clusters
(1999, 2, 2) Structure and E-Z isomerization of -pyridylcinnamic acids studied by ab initio and semiempirical methods

 

 

potential energy
(2000, 3, 12) Benchmarking Potential Energy Models Against Bulk Properties for Simulations of Bismuth Clusters

 

 

Potential Energy Surface (PES)
(1998, 1, 12) The intermolecular potential energy surface of CO2-Ar and its effect on collisional energy transfer

 

 

potential mean force
(1999, 2, 15) Solvent Influence on the Shape of The Biphenyl Molecule

 

 

potential of zero charge
(1999, 2, 24) Some Electrode Theorems with Experimental Corroboration, Inclusive of the Ag/AgCl System

 

 

preferential solvation
(1998, 1, 7) Dynamics of Na+ and Cl- ions solvation in aqueous mixtures of formamide using molecular dynamics simulations.

 

 

preprocessing
(1999, 2, 19) The Development of Calibration Models for Spectroscopic Data Using Principal Component Regression

 

 

prior absorption effect
(1998, 1, 9) Nuclear Dynamical Study of Carbon and Oxygen Spectator X-ray Emission Spectra of Carbon Monoxide

 

 

pritrexim complex
(1999, 2, 12) Computer modeling with the ESFF forcefield of human dihydrofolate reductase ternary complex with NADPH and piritrexim (PTX) inhibitor.

 

 

projection
(1998, 1, 36) Visualization of the Orientational Order-Disorder Phase Transitions in Plastic Molecular Clusters

 

 

protein/carbohydrate interaction
(1998, 1, 10) Molecular modeling of native and mutated lima bean lectin : Dissection of lectin/blood group A trisaccharide interactions.

 

 

protein conformation
(1999, 2, 4) Monte Carlo Simulation of Peptides in Membrane Using Heterogeneous Implicit Solvation Model

 

 

protein structure
(1998, 1, 22) Dihedral Probability Cluster Monte Carlo Procedure for Conformational Analysis of Proteins

 

 

Protic Radical
(1998, 1, 24) An Ab Initio UHF Study of the Equilibrium and Dissociation Saddle Point Geometries of the Hydronium Radical

 

 

proton transfer
(2000, 3, 11) Hybrid QM/MM Study of a Fundamental Biological Interaction Surrounded by its Protein Environment
(1999, 2, 25) Electronic Spectra of the Symmetric and Asymmetric Dihydronium Cations

 

 

Publishing Economics
(1998, 1, 32) Databases - The Journals of the 21st Century

 

 

pyrazolidinone
(1998, 1, 27) Alkaline Hydrolysis of a -Lactam Ring
(1999, 2, 18) Theoretical Study of Proton Transfer Reactions in a -Lactam Ring

 

 

PYRBN
(1998, 1, 5) Dual Fluorescence: A Theoretical Study of the Electronic Excitations of (N,N)-bridged 4-Aminobenzonitriles

 

 

Pyridazinediones
(1998, 1, 21) The tautomerism of pyridazinediones

 

 

pyridylcinnamic acids
(1999, 2, 2) Structure and E-Z isomerization of -pyridylcinnamic acids studied by ab initio and semiempirical methods

 

 

Q
 
QM/MM
(2000, 3, 11) Hybrid QM/MM Study of a Fundamental Biological Interaction Surrounded by its Protein Environment

 

 

QSAR
(1998, 1, 26) Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds
(1999, 2, 7) QSAR Studies of Antiviral Agents Using Structure-Activity Maps

 

 

QSAR.
(1999, 2, 11) Pseudoreceptor and QSAR Analysis of New Class of Analgesics

 

 

Quantum calculations.
(2000, 3, 3) BatchMan: a Graphical Interface for Quantum Calculations in a PC-Windows Environment

 

 

quantum chemistry
(1998, 1, 14) Interaction of Water with Small Zeolite-like Clusters

 

 

quantum mechanical calculations
(1999, 2, 3) A Theoretical Study of the Thermal Racemization of trans-Cyclooctene

 

 

Quantum Monte Carlo
(1998, 1, 1) Self-consistent Quantum Monte Carlo Simulations of the Structure in the Liquid and Liquid-Vapor Interfaces of Gallium and Aluminum

 

 

quantum phase space
(1999, 2, 1) Quantum Wave Packet Dynamics of van der Waals Fragmentation

 

 

R
 
racemization
(1999, 2, 3) A Theoretical Study of the Thermal Racemization of trans-Cyclooctene

 

 

Re_View3
(1998, 1, 23) Exploration of Orbital Perturbations using the Dynamic Visualization Environment of Re_View3 and the WWW: Complete Valence Shell Orbital Correlation for the Insertion of Difluorocarbene into Ethene

 

 

reaction coding
(1998, 1, 33) Making the Computer Understand Chemistry

 

 

reaction prediction
(1998, 1, 33) Making the Computer Understand Chemistry

 

 

rearrangement
(1998, 1, 31) Theoretical Studies of Hypervalent Iodine Compounds

 

 

review
(Library, 25) Chemical Drawing Programs - The Comparison of ISIS/Draw, ChemDraw, ChemWindow, ChemSketch and Chemistry 4-D Draw

 

 

RPA
(1999, 2, 25) Electronic Spectra of the Symmetric and Asymmetric Dihydronium Cations

 

 

RSA
(1999, 2, 11) Pseudoreceptor and QSAR Analysis of New Class of Analgesics

 

 

S
 
Search
(2000, 3, 8) A Mechanism for Creating Chemically Oriented Internet Search Channels

 

 

selection algorithms
(1999, 2, 14) Definition of an Optimal Subset of Organic Substituents. Interactive Visual Comparison of Various Selection Algorithms.

 

 

selection of an optimal subset
(1999, 2, 14) Definition of an Optimal Subset of Organic Substituents. Interactive Visual Comparison of Various Selection Algorithms.

 

 

selenal
(1999, 2, 13) [1,3]- and [1,5]-Hydrogen Shifts in Thials and Selenals

 

 

semi-empirical
(1998, 1, 11) Computational Studies of (PCl3)MCl5(M=Nb, Mo, W, and Re) complexes.
(1998, 1, 21) The tautomerism of pyridazinediones
(1999, 2, 9) Molecular Structure of p-Methyl Benzene Sulphonyl Halides and Benzene Sulphonyl Chloride from Quantum-Mechanical Calculations and Gas-Phase Electron Diffraction

 

 

shape
(2000, 3, 9) From Fields to Pharmacophores: An Historical Perspective of Explicit 3D Molecular Similarity Calculations

 

 

Sherlock
(2000, 3, 8) A Mechanism for Creating Chemically Oriented Internet Search Channels

 

 

SHO
(2000, 3, 8) A Mechanism for Creating Chemically Oriented Internet Search Channels

 

 

side-chain interactions
(2000, 3, 11) Hybrid QM/MM Study of a Fundamental Biological Interaction Surrounded by its Protein Environment

 

 

sigmatropic rearrangement
(1999, 2, 13) [1,3]- and [1,5]-Hydrogen Shifts in Thials and Selenals

 

 

Silabenzene
(1999, 2, 23) A G2 Level Study of Monosilabenzene, Monogermabenzene and Their Dewar Benzene and Prismane Isomers

 

 

siloxanes
(1998, 1, 6) Computational chemistry study of polymethylsiloxane structure and vibrational spectra

 

 

similarity
(2000, 3, 9) From Fields to Pharmacophores: An Historical Perspective of Explicit 3D Molecular Similarity Calculations

 

 

simulated annealing
(1999, 2, 5) Simulated Annealing Studies on Aromatic-Amide Interaction in Phe-Gly-Gly Tripeptide Using Different Force Fields.

 

 

simulation
(1999, 2, 20) MC simulation of vibrational frequency shift of infinitely diluted Ar/HF solution.

 

 

singlet oxygen
(1998, 1, 13) CASSCF/MCQDPT2 study on electron and hydrogen-atom transfer from ethene derivatives to singlet oxygen - implication for peroxidation processes

 

 

solids
(2000, 3, 12) Benchmarking Potential Energy Models Against Bulk Properties for Simulations of Bismuth Clusters

 

 

solution
(1999, 2, 20) MC simulation of vibrational frequency shift of infinitely diluted Ar/HF solution.

 

 

solvation potential
(1999, 2, 4) Monte Carlo Simulation of Peptides in Membrane Using Heterogeneous Implicit Solvation Model

 

 

SOPPA
(1999, 2, 25) Electronic Spectra of the Symmetric and Asymmetric Dihydronium Cations

 

 

SPC
(2000, 3, 7) Hierarchical display of Chemical Data in Web Browsers

 

 

spectra
(1999, 2, 20) MC simulation of vibrational frequency shift of infinitely diluted Ar/HF solution.

 

 

spectral band position
(1998, 1, 9) Nuclear Dynamical Study of Carbon and Oxygen Spectator X-ray Emission Spectra of Carbon Monoxide

 

 

spectral band width
(1998, 1, 9) Nuclear Dynamical Study of Carbon and Oxygen Spectator X-ray Emission Spectra of Carbon Monoxide

 

 

Spectroscopic constants
(2000, 3, 5) Performance of the Effective-characteristic-polynomial 2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels

 

 

Spectroscopy
(1998, 1, 8) A New Multifiber Spectrometer for Spatially and Time Resolved Laser Induced Breakdown Analysis

 

 

spectrum interpretation
(1998, 1, 34) SESAMI: An Integrated Desktop Structure Elucidation Tool

 

 

spherical harmonics
(1998, 1, 28) On Convergence Acceleration of Multipolar and Orthogonal Expansions

 

 

stereoisomers
(1999, 2, 2) Structure and E-Z isomerization of -pyridylcinnamic acids studied by ab initio and semiempirical methods

 

 

stereoselectivity
(1999, 2, 6) A Theoretical Study of the -Facial and Stereoselectivites in the Diels-Alder Cycloadditions of Cyclopentadiene and 1,3-Cyclohexadiene with 7-Azabenzonorbornadienes and 5,6-Benzo-2-azabicyclo[2.2.2]oct-7-ene-3-one

 

 

structure-activity maps
(1999, 2, 7) QSAR Studies of Antiviral Agents Using Structure-Activity Maps

 

 

structure elucidation
(1998, 1, 34) SESAMI: An Integrated Desktop Structure Elucidation Tool

 

 

structure generation
(1998, 1, 34) SESAMI: An Integrated Desktop Structure Elucidation Tool

 

 

structure representation
(1998, 1, 33) Making the Computer Understand Chemistry

 

 

structure search
(2000, 3, 1) MolBank: First Fully Web-Based Publication of Chemical Reaction Data of Individual Molecules with Structure Search and Submission

 

 

subgraph isomorphism algorithm
(1999, 2, 17) An Efficient Algorithm for Similarity Analysis of Molecules

 

 

substituent properties
(1999, 2, 14) Definition of an Optimal Subset of Organic Substituents. Interactive Visual Comparison of Various Selection Algorithms.

 

 

substructure search
(2000, 3, 1) MolBank: First Fully Web-Based Publication of Chemical Reaction Data of Individual Molecules with Structure Search and Submission

 

 

substructure searching
(2000, 3, 2) Sharing Product Physical Characteristics over the Internet

 

 

supramolecular complexes
(1998, 1, 19) Application of Molecular Mechanics to the Study of Regio- and Stereoselectivity of Cation-dependent [2+2]-Photocycloaddition in Crown Ether Styryl Dyes

 

 

surface melting
(1999, 2, 22) Two-dimensional Melting

 

 

symmetry
(1998, 1, 36) Visualization of the Orientational Order-Disorder Phase Transitions in Plastic Molecular Clusters

 

 

SYNSUP
(1998, 1, 35) The Creation of a Super-Chemist by Using Computers in the Chemical Industry

 

 

synthesis design
(1998, 1, 33) Making the Computer Understand Chemistry

 

 

T
 
tautomerism
(1998, 1, 21) The tautomerism of pyridazinediones
(1998, 1, 38) Heterocycles as bioisosteres for the -carboxylate moiety of glutamate in AMPA receptor agonists: A review and theoretical study.

 

 

theoretical
(1998, 1, 21) The tautomerism of pyridazinediones

 

 

thial
(1999, 2, 13) [1,3]- and [1,5]-Hydrogen Shifts in Thials and Selenals

 

 

time-of-flight mass spectrometer
(1998, 1, 4) New Evidences on photoemission electron impact ionization in time-of-flight mass spectrometer

 

 

Titanium
(1998, 1, 29) Substitution Effects on the Stability of High-Valent Titanium Arene Complexes

 

 

topological electron density analysis
(1998, 1, 3) Organoselenium Compounds: Comparisons of Computational Methods, Geometries and Electron Density Distribution

 

 

transition metal phosphorus chlorides
(1998, 1, 11) Computational Studies of (PCl3)MCl5(M=Nb, Mo, W, and Re) complexes.

 

 

V
 
Vibration
(1998, 1, 25) Coupling Between Molecular Orbital Shape Evolution and Inversion Vibration within the Hydronium Radical

 

 

vibrational spectra
(1998, 1, 6) Computational chemistry study of polymethylsiloxane structure and vibrational spectra

 

 

vibrational synchronization
(1998, 1, 17) Impulse Oscillation Model as a Tool for Catalyst Design

 

 

vibronic absorption spectra
(1999, 2, 25) Electronic Spectra of the Symmetric and Asymmetric Dihydronium Cations

 

 

virtual community
(1999, 2, 21) An Electronic Discussion Forum for Organic Chemistry - the ORGLIST Case

 

 

VRML
(1998, 1, 25) Coupling Between Molecular Orbital Shape Evolution and Inversion Vibration within the Hydronium Radical

 

 

W
 
water
(1998, 1, 14) Interaction of Water with Small Zeolite-like Clusters
(1998, 1, 24) An Ab Initio UHF Study of the Equilibrium and Dissociation Saddle Point Geometries of the Hydronium Radical

 

 

Water
(1998, 1, 14) Interaction of Water with Small Zeolite-like Clusters
(1998, 1, 24) An Ab Initio UHF Study of the Equilibrium and Dissociation Saddle Point Geometries of the Hydronium Radical

 

 

water dimer
(2000, 3, 6) The Water Dimer: Symmetries and ZPE Corrections According to Intermolecular Distance

 

 

Wigner distribution
(1999, 2, 1) Quantum Wave Packet Dynamics of van der Waals Fragmentation

 

 

Windows 9x/NT software
(2000, 3, 3) BatchMan: a Graphical Interface for Quantum Calculations in a PC-Windows Environment

 

 

WODCA
(1998, 1, 35) The Creation of a Super-Chemist by Using Computers in the Chemical Industry

 

 

WWW
(1998, 1, 23) Exploration of Orbital Perturbations using the Dynamic Visualization Environment of Re_View3 and the WWW: Complete Valence Shell Orbital Correlation for the Insertion of Difluorocarbene into Ethene

 

 

X
 
x-ray emission spectra
(1998, 1, 9) Nuclear Dynamical Study of Carbon and Oxygen Spectator X-ray Emission Spectra of Carbon Monoxide

 

 

Z
 
zeolite
(1998, 1, 14) Interaction of Water with Small Zeolite-like Clusters

 

 

zero-point-energy
(2000, 3, 6) The Water Dimer: Symmetries and ZPE Corrections According to Intermolecular Distance

 

 

ZPE
(2000, 3, 6) The Water Dimer: Symmetries and ZPE Corrections According to Intermolecular Distance

 

 

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