1.5(top 50%)
impact factor
139(top 50%)
papers
6.2K(top 20%)
citations
37(top 20%)
h-index
1.8(top 50%)
impact factor
332
all documents
8.1K
doc citations
74(top 20%)
g-index

Top Articles

#TitleJournalYearCitations
1Kohn-Sham Density Functional Theory: Predicting and Understanding ChemistryReviews in Computational Chemistry2007775
2An Introduction to Coupled Cluster Theory for Computational ChemistsReviews in Computational Chemistry2007531
3Applications of Post-Hartree-Fock Methods: A TutorialReviews in Computational Chemistry2007273
4Variational Transition State Theory with Multidimensional TunnelingReviews in Computational Chemistry2007273
5Applications of Support Vector Machines in ChemistryReviews in Computational Chemistry2007261
6Semiempirical Molecular Orbital MethodsReviews in Computational Chemistry2007259
7The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property ModelingReviews in Computational Chemistry2007217
8Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical PotentialsReviews in Computational Chemistry2007189
9Molecular Electrostatic Potentials and Chemical ReactivityReviews in Computational Chemistry2007153
10A Computational Strategy for Organic PhotochemistryReviews in Computational Chemistry2007138
11Semiempirical Molecular Orbital MethodsReviews in Computational Chemistry2007136
12Ab Initio Quantum Simulation in Solid State ChemistryReviews in Computational Chemistry2005120
13Born-Oppenheimer Direct Dynamics Classical Trajectory SimulationsReviews in Computational Chemistry2003108
14Molecular Quantum Similarity: Theory and ApplicationsReviews in Computational Chemistry2005105
15Spin-Orbit Coupling in MoleculesReviews in Computational Chemistry2001104
16Calculation of the Electronic Spectra of Large MoleculesReviews in Computational Chemistry2004102
17Pseudopotential Calculations of Transition Metal Compounds: Scope and LimitationsReviews in Computational Chemistry2007100
18Linear-Scaling Methods in Quantum ChemistryReviews in Computational Chemistry200794
19Computer Simulation to Predict Possible Crystal PolymorphsReviews in Computational Chemistry200789
20Small Molecule Docking and ScoringReviews in Computational Chemistry200188
21Population Analysis and Electron Densities from Quantum MechanicsReviews in Computational Chemistry200784
22Calculations on Open-Shell Molecules: A Beginner's GuideReviews in Computational Chemistry200777
23Molecular Models of Water: Derivation and DescriptionReviews in Computational Chemistry200777
24Continuum Solvation Models: Classical and Quantum Mechanical ImplementationsReviews in Computational Chemistry200773
25Biological Applications of Electrostatic Calculations and Brownian Dynamics SimulationsReviews in Computational Chemistry200770
26The Poisson-Boltzmann EquationReviews in Computational Chemistry200369
27Quantum Mechanical Methods for Predicting Nonlinear Optical PropertiesReviews in Computational Chemistry200768
28New Approaches to Empirical Force FieldsReviews in Computational Chemistry200763
29An Introduction to Density Functional TheoryReviews in Computational Chemistry200761
30Valence Bond Theory, Its History, Fundamentals, and Applications: A PrimerReviews in Computational Chemistry200458
31Net Atomic Charge and Multipole Models for the ab Initio Molecular Electric PotentialReviews in Computational Chemistry200757
32Molecular Mechanics: The Art and Science of ParameterizationReviews in Computational Chemistry200757
33A Survey of Methods for Searching the Conformational Space of Small and Medium-Sized MoleculesReviews in Computational Chemistry200754
34Distance Geometry in Molecular ModelingReviews in Computational Chemistry200750
35Conical Intersections in Molecular SystemsReviews in Computational Chemistry200747
36Effective Core Potential Approaches to the Chemistry of the Heavier ElementsReviews in Computational Chemistry200746
37Computational Approaches to Lipophilicity: Methods and ApplicationsReviews in Computational Chemistry200745
38Computations in Treating Fullerenes and Carbon AggregatesReviews in Computational Chemistry200742
39Basis Set Superposition Errors: Theory and PracticeReviews in Computational Chemistry200740
40Development of Computational Models for Enzymes, Transporters, Channels, and Receptors Relevant to ADME/ToxReviews in Computational Chemistry200438
41Free Energy Calculations: Use and Limitations in Predicting Ligand Binding AffinitiesReviews in Computational Chemistry200738
42Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity RelationshipsReviews in Computational Chemistry200737
43Calculating the Properties of Hydrogen Bonds by ab Initio MethodsReviews in Computational Chemistry037
44Biomolecular Applications of Poisson-Boltzmann MethodsReviews in Computational Chemistry200536
45Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular InteractionsReviews in Computational Chemistry200736
46Use of Force Fields in Materials ModelingReviews in Computational Chemistry200735
47Enumerating MoleculesReviews in Computational Chemistry200534
48Successes of Computer-Assisted Molecular DesignReviews in Computational Chemistry034
49Searching Databases of Three-Dimensional StructuresReviews in Computational Chemistry200731
50TheAb InitioComputation of Nuclear Magnetic Resonance Chemical ShieldingReviews in Computational Chemistry200731