The Journal of Physical Chemistry A

Title Publication Date Language Citations
The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii1997/04/01English761
Reduced HOMO−LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic Hydrocarbons1999/08/31English736
ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems2003/04/23English726
Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements2001/08/01English716
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods2005/02/09English691
Comparative DFT Study of van der Waals Complexes:  Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers2006/03/17English684
On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions2006/12/01English681
High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers2006/08/03English679
Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations2007/02/06English674
Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory2002/01/29English662
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory2003/02/07English655
Ab Initio Multiple Spawning:  Photochemistry from First Principles Quantum Molecular Dynamics2000/05/16English648
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 Kinetics2008/08/20English641
Philicity:  A Unified Treatment of Chemical Reactivity and Selectivity2003/05/30English613
The Semiclassical Initial Value Representation:  A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations2001/03/02English612
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer:  Sandwich, T-Shaped, and Parallel-Displaced Configurations2004/10/23English609
Delocalization of Electrons in Molecules2001/03/14English606
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics2004/03/12English598
Understanding of Assembly Phenomena by Aromatic−Aromatic Interactions:  Benzene Dimer and the Substituted Systems2007/04/13English583
Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods:  An Analysis of ALOGP and CLOGP Methods1998/05/01English579
Coherent 2D IR Spectroscopy:  Molecular Structure and Dynamics in Solution2003/06/19English571
Estimation of Electronegativity Values of Elements in Different Valence States2006/09/14English567
Excited Doublet States of Electrochemically Generated Aromatic Imide and Diimide Radical Anions2000/06/24English566
On the Electronic and Atomic Structures of Small AuN- (N = 4−14) Clusters:  A Photoelectron Spectroscopy and Density-Functional Study2003/07/23English560
Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules2002/05/30English554
Introduction to Active Thermochemical Tables:  Several “Key” Enthalpies of Formation Revisited2004/10/15English553
Early Time Hydrogen-Bonding Dynamics of Photoexcited Coumarin 102 in Hydrogen-Donating Solvents:  Theoretical Study2007/03/09English552
Thermodynamic Model of the System H+−NH4+−SO42-−NO3-−H2O at Tropospheric Temperatures1998/02/26English551
Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions2013/11/08English550
Adiabatic Population Transfer with Control Fields2003/10/29English546