Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.120, No.42 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (26 articles)

8211 - 8227	Model Simulations of the Thermal Dissociation of the TIK(H+)(2) Tripeptide: Mechanisms and Kinetic Parameters Homayoon Z, Pratihar S, Dratz E, Snider R, Spezia R, Barnes GL, Macaluso V, Somer AM, Hase WL
8228 - 8233	Dynamic Behavior of Secondary Electrons in Liquid Water at the Earliest Stage upon Irradiation: Implications for DNA Damage Localization Mechanism Kai T, Yokoya A, Ukai M, Fujii K, Watanabe R
8234 - 8243	Kinetics of Excited Oxygen Formation in Shock-Heated O-2-Ar Mixtures Nations M, Wang SK, Goldenstein CS, Davidson DF, Hanson RK
8244 - 8253	Chemical Activation Study of the Unimolecular Reactions of CD3CD2CHCl2 and CHCl2CHCl2 with Analysis of the 1,1-HCl Elimination Pathway Larkin AC, Nestler MJ, Smith CA, Heard GL, Setser DW, Holmes BE
8254 - 8258	Quantum Dynamics of the O-17+O-32(2) Collision Process Guillon G, Honvault P
8259 - 8266	Coupled Electron-Nuclear Dynamics on H-2(+) within Time-Dependent Born-Oppenheimer Approximation Dey D, Tiwari AK
8267 - 8272	Photooxidation of Di-tert-butyl Malonate in the Presence and Absence of Nitrogen Dioxide Henao D, Pelaez W, Arguello GA, Malanca FE
8273 - 8284	DFT Study of Hydrogen-Bonding Interaction, Solvation Effect, and Electric-Field Effect on Raman Spectra of Hydrated Proton Pang R, Yu LJ, Zhang M, Tian ZQ, Wu DY
8285 - 8296	Solvent and Heavy-Atom Effects on the O-2(X-3 Sigma(-)(g)) -> O-2(b(1)Sigma(+)(g)) Absorption Transition Bregnhoj M, Kraegpoth MV, Sorensen RJ, Westberg M, Ogilby PR
8297 - 8308	IRMPD Spectroscopy of Metalated Flavins: Structure and Bonding of Lumiflavin Complexes with Alkali and Coinage Metal Ions Nieto P, Gunther A, Berden G, Oomens J, Dopfer O
8309 - 8316	Anion Binding of One-, Two-, and Three-Armed Thiourea Receptors Examined via Photoelectron Spectroscopy and Quantum Computations Beletskiy EV, Wang XB, Kass SR
8317 - 8325	Effects of Supramolecular Encapsulation on Photophysics and Photostability of a 9,10-Bis(arylethynyl)anthracene-Based Chromophore Revealed by Single-Molecule Fluorescence Spectroscopy Mitsui M, Higashi K, Hirumi Y, Kobayashi K
8326 - 8338	Experimental and First-Principles NMR Analysis of Pt(II) Complexes With O,O'-Dialkyldithiophosphate Ligands Roukala J, Orr ST, Hanna JV, Vaara J, Ivanov AV, Antzutkin ON, Lantto P
8339 - 8346	Competitive Adsorption of Acetic Acid and Water on Kaolinite Alstadt VJ, Kubicki JD, Freedman MA
8347 - 8359	Morse, Lennard-Jones, and Kratzer Potentials: A Canonical Perspective with Applications Walton JR, Rivera-Rivera LA, Lucchese RR, Bevan JW
8360 - 8368	Revisiting the Dielectric Constant Effect on the Nucleophile and Leaving Group of Prototypical Backside S(N)2 Reactions: A Reaction Force and Atomic Contribution Analysis Pedraza-Gonzalez L, Galindo JF, Gonzalez R, Reyes A
8369 - 8386	Study of the Vibrational Spectra and Absorption Cross Sections of 1-Chloro-1-fluoroethene by a Joint Experimental and Ab Initio Approach Charmet AP, Stoppa P, Tasinato N, Giorgianni S, Gambi A
8387 - 8399	QTAIM-Based Characteristic Group Infrared Intensities of Amino Acids and Their Transference to Peptides Silva AF, Duarte LJ, Bruns RE
8400 - 8418	A Reaction Valley Investigation of the Cycloaddition of 1,3-Dipoles with the Dipolarophiles Ethene and Acetylene: Solution of a Mechanistic Puzzle Sexton TM, Freindorf M, Kraka E, Cremer D
8419 - 8429	Benchmark Thermodynamic Properties of Methyl- and Methoxybenzamides: Comprehensive Experimental and Theoretical Study Emel'yanenko VN, Zaitseva KV, Nagrimanov RN, Solomonov BN, Verevkin SP
8430 - 8434	Effect of Lone Pairs on Molecular Resonance Energy Laconsay CJ, James AM, Galbraith JM
8435 - 8443	Structures and Acidity Constants of Silver-Sulfide Complexes in Hydrothermal Fluids: A First-Principles Molecular Dynamics Study He MJ, Liu XD, Lu XC, Zhang C, Wang RC
8444 - 8449	Theoretical Study on the Effects of Hydrogen-Bonding and Molecule-Cation Interactions on the Sensitivity of HMX Li YL, Wu JP, Cao DL, Wang JL
8450 - 8460	Torquoselectivity in Cyclobutene Ring Openings and the Interatomic Interactions That Control Them Barquera-Lozada JE
8461 - 8468	Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy Shaw RA, Hill JG, Legon AC
8469 - 8483	Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk Oliveira LFL, Tarrat N, Cuny J, Morillo J, Lemoine D, Spiegelman F, Rapacioli M