The Journal of Physical Chemistry A

Titel Veröffentlichungsdatum Sprache Zitate
Correlated ab Initio Electronic Structure Calculations for Large Molecules1999/03/16English249
Cation [M = H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+] Interactions with the Aromatic Motifs of Naturally Occurring Amino Acids:  A Theoretical Study2005/09/09English249
Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations2009/10/01English249
Aggregation of Methylene Blue in Frozen Aqueous Solutions Studied by Absorption Spectroscopy2005/07/12English248
Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method:  Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction2007/10/01English247
Properties of the C−H···H Dihydrogen Bond:  An ab Initio and Topological Analysis2004/11/13English247
Laser Spectroscopy of Jet-Cooled Biomolecules and Their Water-Containing Clusters:  Water Bridges and Molecular Conformation2001/08/25English246
First Principles Calculations of Aqueous pKaValues for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKaScale2003/10/14English246
Watching Hydrogen Bonds Break:  A Transient Absorption Study of Water2004/11/17English246
Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics:  The MCCM/3 Suite and SAC/32003/04/19English245
Single-Bond Torsional Potentials in Conjugated Systems:  A Comparison of ab Initio and Density Functional Results1997/10/01English244
Radiationless Decay of Excited States of Uracil through Conical Intersections2004/08/19English244
Classifying the Photophysical Dynamics of Single- and Multiple-Chromophoric Molecules by Single Molecule Spectroscopy1998/09/01English242
Photoactive Yellow Protein, A New Type of Photoreceptor Protein:  Will This “Yellow Lab” Bring Us Where We Want to Go?2003/01/28English242
Dissociation Rates of Urea in the Presence of NiOOH Catalyst: A DFT Analysis2010/10/11English241
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes1999/11/04English241
Time-Resolved Area-Normalized Emission Spectroscopy (TRANES):  A Novel Method for Confirming Emission from Two Excited States2001/02/16English241
Reductive Defluorination of Aqueous Perfluorinated Alkyl Surfactants: Effects of Ionic Headgroup and Chain Length2009/01/05English240
An Experimental and Kinetic Modeling Study of the Oxidation of the Four Isomers of Butanol2008/10/02English239
Variation of the Electrophilicity Index along the Reaction Path2003/08/16English239
Active Thermochemical Tables:  Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO22006/04/01English239
Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy:  A Theoretical Study2004/01/24English238
Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules2007/02/23English238
Theoretical Investigations of Anion−π Interactions:  The Role of Anions and the Nature of π Systems2004/01/22English236
Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods2002/01/25English236
Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers:  Butadiene to Decapentaene2000/12/16English236
Combined Kinetic Analysis of Solid-State Reactions:  A Powerful Tool for the Simultaneous Determination of Kinetic Parameters and the Kinetic Model without Previous Assumptions on the Reaction Mechanism2006/10/21English235
Vibrational Analysis of Urea1999/05/29English235
A Molecular Orbital Study on the Hole Transport Property of Organic Amine Compounds1999/06/30English235
Block-Localized Wavefunction (BLW) Method at the Density Functional Theory (DFT) Level2007/07/26English234