The Journal of Physical Chemistry A

Title Publication Date Language Citations
Ab Initio Study of Cis−Trans Photoisomerization in Stilbene and Ethylene2003/01/15English234
The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra2007/11/07English233
Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene2015/01/21English233
Molecular Origins of Optoelectronic Properties in Coumarin Dyes: Toward Designer Solar Cell and Laser Applications2011/12/16English233
Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory2008/08/13English233
An Absolute Sodium Cation Affinity Scale:  Threshold Collision-Induced Dissociation Experiments and ab Initio Theory1999/09/16English233
Structures of Platinum Clusters:  Planar or Spherical?2004/07/07English232
An Accurate Description of the Bergman Reaction Using Restricted and Unrestricted DFT:  Stability Test, Spin Density, and On-Top Pair Density2000/02/05English232
Electron Transport in Dye-Sensitized Solar Cells Based on ZnO Nanotubes: Evidence for Highly Efficient Charge Collection and Exceptionally Rapid Dynamics2009/02/10English231
Natural Energy Decomposition Analysis:  Extension to Density Functional Methods and Analysis of Cooperative Effects in Water Clusters2005/11/22English230
Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs:  Basis Set Dependence2000/01/15English230
Electron Injection, Recombination, and Halide Oxidation Dynamics at Dye-Sensitized Metal Oxide Interfaces2000/04/13English229
Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods2005/03/12English227
Solvation Dynamics of Coumarin-153 in a Room-Temperature Ionic Liquid2002/04/17English227
Theoretical and Experimental Studies on Circular Dichroism of Carbo[n]helicenes2012/06/28English227
A Systematic Failing of Current Density Functionals:  Overestimation of Two-Center Three-Electron Bonding Energies1998/09/09English227
CuOx−TiO2 Photocatalysts for H2 Production from Ethanol and Glycerol Solutions2009/09/28English226
Application of Density Functional Theory and Vibrational Spectroscopy Toward the Rational Design of Ionic Liquids2006/12/19English226
The Only Stable State of O2-Is the X2ΠgGround State and It (Still!) Has an Adiabatic Electron Detachment Energy of 0.45 eV2003/09/12English225
Theoretical Studies of the Properties and Solution Chemistry of AnO22+ and AnO2+ Aquo Complexes for An = U, Np, and Pu2000/06/14English224
The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study2000/02/23English224
The Effect of Intermolecular Hydrogen Bonding on the Fluorescence of a Bimetallic Platinum Complex2010/08/11English224
Low-Molecular-Weight and Oligomeric Components in Secondary Organic Aerosol from the Ozonolysis of Cycloalkenes and α-Pinene2004/10/22English223
Vibrational Stark Effects of Nitriles I. Methods and Experimental Results2000/11/30English222
Oxidation of Phenols by Triplet Aromatic Ketones in Aqueous Solution2000/01/26English222
Spectroscopic, Electrochemical, and Photochemical Studies of Self-Assembled via Axial Coordination Zinc Porphyrin−Fulleropyrrolidine Dyads2002/03/08English222
Excited Singlet States of Covalently Bound, Cofacial Dimers and Trimers of Perylene-3,4:9,10-bis(dicarboximide)s2008/02/26English222
Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1−C16 Alkanes2000/05/25English221
High-Level Ab Initio Calculations of Dihydrogen-Bonded Complexes2000/05/19English221
Reactivities of Some Electrogenerated Organic Cation Radicals in Room-Temperature Ionic Liquids:  Toward an Alternative to Volatile Organic Solvents?2003/01/09English220