The Journal of Physical Chemistry A

Title Publication Date Language Citations
Slow Dynamics of Constrained Water in Complex Geometries2000/10/19English336
Aggregation Quenching of Luminescence in Electroluminescent Conjugated Polymers1999/02/13English335
Equilibrium Geometries and Electronic Structure of Iron−Porphyrin Complexes:  A Density Functional Study1997/11/01English333
Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds1998/05/01English332
Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation2004/03/16English331
Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions2006/08/01English328
Ultrafast Charge Transfer in Amino-Substituted Boron Dipyrromethene Dyes and Its Inhibition by Cation Complexation:  A New Design Concept for Highly Sensitive Fluorescent Probes1998/11/21English327
Rapid and Accurate Estimation of Densities of Room-Temperature Ionic Liquids and Salts2007/02/06English327
Use of ab Initio Calculations toward the Rational Design of Room Temperature Ionic Liquids2003/03/11English326
Interaction of O2 with Gold Clusters:  Molecular and Dissociative Adsorption2003/04/18English326
Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions2011/07/25English326
Calculation of Optical Rotation Using Density Functional Theory2001/05/03English323
Effects of (Multi)branching of Dipolar Chromophores on Photophysical Properties and Two-Photon Absorption2005/03/15English322
High Dimensional Model Representations2001/07/26English321
Resonance Raman Scattering of Rhodamine 6G as Calculated Using Time-Dependent Density Functional Theory2006/04/18English320
Dynamics of the Intermolecular Transfer Integral in Crystalline Organic Semiconductors2006/02/18English318
Anti-Hydrogen Bond in the Benzene Dimer and Other Carbon Proton Donor Complexes1998/03/24English318
Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine2007/08/01English318
Cooperativity in Hydrogen-Bonded Interactions:  Ab Initio and “Atoms in Molecules” Analyses2006/05/01English316
What Is an Atom in a Molecule?2005/04/08English316
HOMO−LUMO Gap as an Index of Molecular Size and Structure for Polycyclic Aromatic Hydrocarbons (PAHs) and Asphaltenes:  A Theoretical Study. I2002/10/29English315
A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods:  The Performance of ab Initio, Density Functional, CASSCF, CASPT2, and CBS-QB3 Methods for the Prediction of Activation Barriers, Reaction Energetics, and Transition State Geometries2003/11/22English315
Red- versus Blue-Shifting Hydrogen Bonds:  Are There Fundamental Distinctions?2002/02/12English315
Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer2009/01/08English313
Rotational Dynamics of Coumarin 153:  Time-Dependent Friction, Dielectric Friction, and Other Nonhydrodynamic Effects1997/02/01English309
Linear Scaling Density Functional Calculations with Gaussian Orbitals1999/06/01English309
Ab Initio Calculation of Nonbonded Interactions:  Are We There Yet?2000/06/07English305
Predicting Solvent Stability in Aprotic Electrolyte Li–Air Batteries: Nucleophilic Substitution by the Superoxide Anion Radical (O2•–)2011/10/18English304
Assessment of the “6-31+G** + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes2009/08/19English303
The Vibronic Structure of Electronic Absorption Spectra of Large Molecules:  A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange2004/10/14English301