# | Title | Journal | Year | Citations |
---|
1 | Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model | Journal of Physical Chemistry A | 1998 | 7,948 |
2 | ReaxFF: A Reactive Force Field for Hydrocarbons | Journal of Physical Chemistry A | 2001 | 4,490 |
3 | Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms | Journal of Physical Chemistry A | 1997 | 2,579 |
4 | Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K | Journal of Physical Chemistry A | 2001 | 2,458 |
5 | An Evaluation of Harmonic Vibrational Frequency Scale Factors | Journal of Physical Chemistry A | 2007 | 2,264 |
6 | ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation | Journal of Physical Chemistry A | 2008 | 1,892 |
7 | Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets | Journal of Physical Chemistry A | 2011 | 1,823 |
8 | Review on Modified TiO2Photocatalysis under UV/Visible Light: Selected Results and Related Mechanisms on Interfacial Charge Carrier Transfer Dynamics | Journal of Physical Chemistry A | 2011 | 1,703 |
9 | Refinement and Parametrization of COSMO-RS | Journal of Physical Chemistry A | 1998 | 1,577 |
10 | Femtochemistry: Atomic-Scale Dynamics of the Chemical Bond | Journal of Physical Chemistry A | 2000 | 1,532 |
11 | DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method† | Journal of Physical Chemistry A | 2007 | 1,523 |
12 | Hybrid 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 Interactions | Journal of Physical Chemistry A | 2004 | 1,497 |
13 | A Bond Path: A Universal Indicator of Bonded Interactions | Journal of Physical Chemistry A | 1998 | 1,486 |
14 | Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions | Journal of Physical Chemistry A | 2005 | 1,451 |
15 | Adiabatic Connection for Kinetics | Journal of Physical Chemistry A | 2000 | 1,440 |
16 | Efficient Exact Stochastic Simulation of Chemical Systems with Many Species and Many Channels | Journal of Physical Chemistry A | 2000 | 1,392 |
17 | When Gold Is Not Noble: Nanoscale Gold Catalysts | Journal of Physical Chemistry A | 1999 | 1,375 |
18 | The GROMOS Biomolecular Simulation Program Package | Journal of Physical Chemistry A | 1999 | 1,354 |
19 | Consistent van der Waals Radii for the Whole Main Group | Journal of Physical Chemistry A | 2009 | 1,325 |
20 | New 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 A | 2005 | 1,324 |
21 | Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set | Journal of Physical Chemistry A | 2004 | 1,200 |
22 | Density 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 States | Journal of Physical Chemistry A | 2006 | 1,140 |
23 | Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies | Journal of Physical Chemistry A | 2003 | 1,134 |
24 | The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data | Journal of Physical Chemistry A | 1998 | 1,051 |
25 | Characterization of a Dihydrogen Bond on the Basis of the Electron Density | Journal of Physical Chemistry A | 1998 | 1,030 |
26 | New Dual Descriptor for Chemical Reactivity | Journal of Physical Chemistry A | 2005 | 978 |
27 | The Lewis Model and Beyond | Journal of Physical Chemistry A | 1999 | 944 |
28 | The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii | Journal of Physical Chemistry A | 1997 | 942 |
29 | New Relativistic ANO Basis Sets for Transition Metal Atoms | Journal of Physical Chemistry A | 2005 | 938 |
30 | General Performance of Density Functionals | Journal of Physical Chemistry A | 2007 | 907 |
31 | Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections | Journal of Physical Chemistry A | 2010 | 895 |
32 | ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems | Journal of Physical Chemistry A | 2003 | 821 |
33 | Reduced HOMO−LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic Hydrocarbons | Journal of Physical Chemistry A | 1999 | 743 |
34 | Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods | Journal of Physical Chemistry A | 2005 | 736 |
35 | Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements | Journal of Physical Chemistry A | 2001 | 732 |
36 | Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics | Journal of Physical Chemistry A | 2000 | 717 |
37 | High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers | Journal of Physical Chemistry A | 2006 | 711 |
38 | Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers | Journal of Physical Chemistry A | 2006 | 706 |
39 | On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions | Journal of Physical Chemistry A | 2006 | 706 |
40 | Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory | Journal of Physical Chemistry A | 2002 | 704 |
41 | Thermodynamic Model of the System H+−NH4+−SO42-−NO3-−H2O at Tropospheric Temperatures | Journal of Physical Chemistry A | 1998 | 695 |
42 | Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations | Journal of Physical Chemistry A | 2007 | 693 |
43 | Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory | Journal of Physical Chemistry A | 2003 | 688 |
44 | Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods | Journal of Physical Chemistry A | 1998 | 681 |
45 | Highly 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 Kinetics | Journal of Physical Chemistry A | 2008 | 680 |
46 | Philicity: A Unified Treatment of Chemical Reactivity and Selectivity | Journal of Physical Chemistry A | 2003 | 660 |
47 | The Semiclassical Initial Value Representation: A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations | Journal of Physical Chemistry A | 2001 | 658 |
48 | Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations | Journal of Physical Chemistry A | 2004 | 647 |
49 | Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics | Journal of Physical Chemistry A | 2004 | 639 |
50 | Coherent 2D IR Spectroscopy: Molecular Structure and Dynamics in Solution | Journal of Physical Chemistry A | 2003 | 630 |