The Journal of Physical Chemistry A

Title Publication Date Language Citations
Cation−π Interactions:  A Theoretical Investigation of the Interaction of Metallic and Organic Cations with Alkenes, Arenes, and Heteroarenes2003/01/30English220
Voltammetry of Oxygen in the Room-Temperature Ionic Liquids 1-Ethyl-3-methylimidazolium Bis((trifluoromethyl)sulfonyl)imide and Hexyltriethylammonium Bis((trifluoromethyl)sulfonyl)imide:  One-Electron Reduction To Form Superoxide. Steady-State and Transient Behavior in the Same Cyclic Voltammogram Resulting from Widely Different Diffusion Coefficients of Oxygen and Superoxide2003/09/25English220
Vibrational Energy Relaxation and Spectral Diffusion in Water and Deuterated Water2000/05/03English220
Activation Energies of Pericyclic Reactions:  Performance of DFT, MP2, and CBS-QB3 Methods for the Prediction of Activation Barriers and Reaction Energetics of 1,3-Dipolar Cycloadditions, and Revised Activation Enthalpies for a Standard Set of Hydrocarbon Pericyclic Reactions2005/10/01English219
Brightly Blue and Green Emitting Cu(I) Dimers for Singlet Harvesting in OLEDs2013/09/19English219
Role of Intramolecular and Intermolecular Hydrogen Bonding in Both Singlet and Triplet Excited States of Aminofluorenones on Internal Conversion, Intersystem Crossing, and Twisted Intramolecular Charge Transfer2009/05/29English219
Role of O2 + QOOH in Low-Temperature Ignition of Propane. 1. Temperature and Pressure Dependent Rate Coefficients2012/03/26English219
Ultrafast Dynamics of Porphyrins in the Condensed Phase:  II. Zinc Tetraphenylporphyrin2002/08/03English219
Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory:  The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients1997/10/01English219
Mixing of the Organic Aerosol Fractions:  Liquids as the Thermodynamically Stable Phases2004/03/01English219
Photoblinking of Rhodamine 6G in Poly(vinyl alcohol):  Radical Dark State Formed through the Triplet2003/08/06English219
Photoinduced Intramolecular Charge Transfer in a Series of Differently Twisted Donor−Acceptor Biphenyls As Revealed by Fluorescence1999/04/20English219
Mechanisms of Glycerol Dehydration2006/04/18English219
Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors2010/05/13English219
Quantum Chemical Investigation of Thermal Cis-to-Trans Isomerization of Azobenzene Derivatives: Substituent Effects, Solvent Effects, and Comparison to Experimental Data2009/05/19English217
Theoretical Study of X−H Bond Energetics (X = C, N, O, S):  Application to Substituent Effects, Gas Phase Acidities, and Redox Potentials1999/02/27English217
Photophysical Properties of Coumarin-152 and Coumarin-481 Dyes:  Unusual Behavior in Nonpolar and in Higher Polarity Solvents2003/05/24English216
Time-Dependent Density Functional Theory Calculations of Photoabsorption Spectra in the Vacuum Ultraviolet Region2001/05/01English216
Computational Studies of the Photophysics of Hydrogen-Bonded Molecular Systems2007/10/17English216
Ultrafast Measurements of Excited State Intramolecular Proton Transfer (ESIPT) in Room Temperature Solutions of 3-Hydroxyflavone and Derivatives2001/03/22English215
Ground State of the (H2O)2+ Radical Cation:  DFT versus Post-Hartree−Fock Methods1998/12/11English214
Bifurcated Hydrogen Bonds:  Three-Centered Interactions1998/11/01English214
New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions1998/02/12English213
Tight-Binding Density Functional Theory:  An Approximate Kohn−Sham DFT Scheme2007/04/18English213
Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory1997/05/01English213
Ab Initio Investigation of the Complexes between Bromobenzene and Several Electron Donors:  Some Insights into the Magnitude and Nature of Halogen Bonding Interactions2007/10/01English213
Solvent and pH Dependent Fluorescent Properties of a Dimethylaminostyryl Borondipyrromethene Dye in Solution2006/04/20English213
Two-Dimensional Electronic Correlation and Relaxation Spectra:  Theory and Model Calculations1999/11/12English213
Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions2000/12/29English213
Local Treatment of Electron Correlation in Molecular Clusters:  Structures and Stabilities of (H2O)n,n= 2−41998/06/26English212