The Journal of Physical Chemistry A

Title Publication Date Language Citations
Electrophilicity-Based Charge Transfer Descriptor2007/01/27English383
ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials2011/09/21English379
Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants2006/02/01English372
Ab Initio Study of Hydrogen-Bonded Complexes of Small Organic Molecules with Water1998/05/01English371
MXene: A New Family of Promising Hydrogen Storage Medium2013/12/02English370
Perfluoroalkanes:  Conformational Analysis and Liquid-State Properties from ab Initio and Monte Carlo Calculations2001/03/28English370
Master Equation Methods in Gas Phase Chemical Kinetics2006/08/23English369
Photoreactions on LaTiO2N under Visible Light Irradiation2002/06/28English367
Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes2004/05/28English364
Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space2013/04/02English363
Ultrafast Hydrogen Bond Strengthening of the Photoexcited Fluorenone in Alcohols for Facilitating the Fluorescence Quenching2007/07/04English359
A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations1998/05/20English358
Patterns of Ring Currents in Conjugated Molecules:  A Few-Electron Model Based on Orbital Contributions2001/09/19English354
Accurate Measurement of the Exciton Diffusion Length in a Conjugated Polymer Using a Heterostructure with a Side-Chain Cross-Linked Fullerene Layer2005/06/01English353
Computing Redox Potentials in Solution:  Density Functional Theory as A Tool for Rational Design of Redox Agents2002/07/18English350
Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules2010/07/15English350
Comment on “Accurate Experimental Values for the Free Energies of Hydration of H+, OH-, and H3O+”2005/11/04English349
Hydrogen Bonding without Borders:  An Atoms-in-Molecules Perspective2006/02/23English348
How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?2008/01/23English348
Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes2004/12/31English347
A Smooth Solvation Potential Based on the Conductor-Like Screening Model1999/12/01English345
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S2009/08/18English345
On the Accuracy of DFT for Describing Hydrogen Bonds:  Dependence on the Bond Directionality2004/06/09English344
Molecular Anions2008/07/01English343
Electron Attachment Energies of the DNA Bases1998/07/01English341
The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential2003/09/04English338
Surface-Enhanced Raman Scattering Studies on Aggregated Gold Nanorods2003/04/08English338
New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF32008/10/18English336
Quantitative Characterization of the Local Electrophilicity of Organic Molecules. Understanding the Regioselectivity on Diels−Alder Reactions2002/06/22English336
Characterization of Elementary Chemical Processes by Catastrophe Theory1997/09/01English336