The Journal of Physical Chemistry A

Titel Veröffentlichungsdatum Sprache Zitate
Small Representative Benchmarks for Thermochemical Calculations2003/09/25English267
Self-Diffusion of Supercooled Water to 238 K Using PGSE NMR Diffusion Measurements1999/01/01English266
Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential, and Hardness1999/05/14English265
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections2011/10/07English265
Intersystem Crossing Processes in Nonplanar Aromatic Heterocyclic Molecules2007/10/01English262
Effect of Axial Substitution on the Optical Limiting Properties of Indium Phthalocyanines2000/02/01English261
Multiple Scattering Calculations of Bonding and X-ray Absorption Spectroscopy of Manganese Oxides2003/03/29English260
Unexpected Substituent Effects in Face-to-Face π-Stacking Interactions2003/09/20English260
Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia2001/09/15English259
Photophysical Properties of Borondipyrromethene Analogues in Solution2005/08/01English259
A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory:  Wavenumber-Linear Scaling Method2002/01/22English258
Impact of Ultrasonic Frequency on Aqueous Sonoluminescence and Sonochemistry2001/03/27English258
Ground-State Enthalpies:  Evaluation of Electronic Structure Approaches with Emphasis on the Density Functional Method2006/11/24English257
Femtosecond Time-Resolved Fluorescence Study of Photoisomerization of trans-Azobenzene2001/08/14English257
Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?2009/05/21English257
Ten Years of Single-Molecule Spectroscopy1999/12/14English256
Interaction of Ozone and Water Vapor with Spark Discharge Soot Aerosol Particles Coated with Benzo[a]pyrene:  O3 and H2O Adsorption, Benzo[a]pyrene Degradation, and Atmospheric Implications2001/03/31English256
Theoretical Study of the Isomerization Mechanism of Azobenzene and Disubstituted Azobenzene Derivatives2006/06/15English256
Potential Energy Surfaces Fitted by Artificial Neural Networks2010/02/04English255
Absolute Hydration Free Energy of the Proton from First-Principles Electronic Structure Calculations2001/12/01English255
Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, Formic Acid, and Their Metal-Substituted Analogues2006/06/16English255
Aggregation-Induced Emission of cis,cis-1,2,3,4-Tetraphenylbutadiene from Restricted Intramolecular Rotation2004/08/12English254
The Sonochemical Degradation of Azobenzene and Related Azo Dyes:  Rate Enhancements via Fenton's Reactions1999/12/09English253
Structure, Conformation, and Electronic Properties of Apigenin, Luteolin, and Taxifolin Antioxidants. A First Principle Theoretical Study2003/12/11English253
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D42019/05/28English253
Bond Dissociation Energies and Radical Stabilization Energies Associated with Substituted Methyl Radicals2001/06/15English252
An Extremely Small Reorganization Energy of Electron Transfer in Porphyrin−Fullerene Dyad2001/02/10English252
Intersystem Crossing Mediated by Photoinduced Intramolecular Charge Transfer:  Julolidine−Anthracene Molecules with Perpendicular π Systems2008/04/03English251
Photocatalytic Water Oxidation in a Buffered Tris(2,2‘-bipyridyl)ruthenium Complex-Colloidal IrO2 System2000/05/09English250
Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction Path Dynamics Methods1999/02/01English249