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Top Articles

#TitleJournalYearCitations
1Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent ModelJournal of Physical Chemistry A19987,948
2ReaxFF:  A Reactive Force Field for HydrocarbonsJournal of Physical Chemistry A20014,490
3Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 AtomsJournal of Physical Chemistry A19972,579
4Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 KJournal of Physical Chemistry A20012,458
5An Evaluation of Harmonic Vibrational Frequency Scale FactorsJournal of Physical Chemistry A20072,264
6ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon OxidationJournal of Physical Chemistry A20081,892
7Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis SetsJournal of Physical Chemistry A20111,823
8Review on Modified TiO2Photocatalysis under UV/Visible Light: Selected Results and Related Mechanisms on Interfacial Charge Carrier Transfer DynamicsJournal of Physical Chemistry A20111,703
9Refinement and Parametrization of COSMO-RSJournal of Physical Chemistry A19981,577
10Femtochemistry:  Atomic-Scale Dynamics of the Chemical BondJournal of Physical Chemistry A20001,532
11DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method†Journal of Physical Chemistry A20071,523
12Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions:  The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals InteractionsJournal of Physical Chemistry A20041,497
13A Bond Path:  A Universal Indicator of Bonded InteractionsJournal of Physical Chemistry A19981,486
14Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded InteractionsJournal of Physical Chemistry A20051,451
15Adiabatic Connection for KineticsJournal of Physical Chemistry A20001,440
16Efficient Exact Stochastic Simulation of Chemical Systems with Many Species and Many ChannelsJournal of Physical Chemistry A20001,392
17When Gold Is Not Noble:  Nanoscale Gold CatalystsJournal of Physical Chemistry A19991,375
18The GROMOS Biomolecular Simulation Program PackageJournal of Physical Chemistry A19991,354
19Consistent van der Waals Radii for the Whole Main GroupJournal of Physical Chemistry A20091,325
20New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p)Journal of Physical Chemistry A20051,324
21Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis SetJournal of Physical Chemistry A20041,200
22Density Functional for Spectroscopy:  No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground StatesJournal of Physical Chemistry A20061,140
23Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy:  Molecular Properties from Density Functional Theory Orbital EnergiesJournal of Physical Chemistry A20031,134
24The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation DataJournal of Physical Chemistry A19981,051
25Characterization of a Dihydrogen Bond on the Basis of the Electron DensityJournal of Physical Chemistry A19981,030
26New Dual Descriptor for Chemical ReactivityJournal of Physical Chemistry A2005978
27The Lewis Model and BeyondJournal of Physical Chemistry A1999944
28The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born RadiiJournal of Physical Chemistry A1997942
29New Relativistic ANO Basis Sets for Transition Metal AtomsJournal of Physical Chemistry A2005938
30General Performance of Density FunctionalsJournal of Physical Chemistry A2007907
31Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals CorrectionsJournal of Physical Chemistry A2010895
32ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide SystemsJournal of Physical Chemistry A2003821
33Reduced HOMO−LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic HydrocarbonsJournal of Physical Chemistry A1999743
34Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical MethodsJournal of Physical Chemistry A2005736
35Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block ElementsJournal of Physical Chemistry A2001732
36Ab Initio Multiple Spawning:  Photochemistry from First Principles Quantum Molecular DynamicsJournal of Physical Chemistry A2000717
37High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene DimersJournal of Physical Chemistry A2006711
38Comparative DFT Study of van der Waals Complexes:  Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas DimersJournal of Physical Chemistry A2006706
39On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their AnionsJournal of Physical Chemistry A2006706
40Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional TheoryJournal of Physical Chemistry A2002704
41Thermodynamic Model of the System H+−NH4+−SO42-−NO3-−H2O at Tropospheric TemperaturesJournal of Physical Chemistry A1998695
42Comparison of DFT Methods for Molecular Orbital Eigenvalue CalculationsJournal of Physical Chemistry A2007693
43Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional TheoryJournal of Physical Chemistry A2003688
44Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods:  An Analysis of ALOGP and CLOGP MethodsJournal of Physical Chemistry A1998681
45Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical KineticsJournal of Physical Chemistry A2008680
46Philicity:  A Unified Treatment of Chemical Reactivity and SelectivityJournal of Physical Chemistry A2003660
47The Semiclassical Initial Value Representation:  A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics SimulationsJournal of Physical Chemistry A2001658
48Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer:  Sandwich, T-Shaped, and Parallel-Displaced ConfigurationsJournal of Physical Chemistry A2004647
49Development and Assessment of a New Hybrid Density Functional Model for Thermochemical KineticsJournal of Physical Chemistry A2004639
50Coherent 2D IR Spectroscopy:  Molecular Structure and Dynamics in SolutionJournal of Physical Chemistry A2003630