Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.118, No.51 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (43 articles)

11837 - 11837	Tribute to David R. Yarkony Matsika S, Schaefer HF, Schuurman MS
11852 - 11870	Jet-Cooled Laser-Induced Fluorescence Spectroscopy of Isopropoxy Radical: Vibronic Analysis of (B)over-tilde-(X)over-tilde and (B)over-tilde-(A)over-tilde Band Systems Chhantyal-Pun R, Roudjane M, Melnik DG, Miller TA, Liu JJ
11871 - 11890	Jet-Cooled Laser-Induced Fluorescence Spectroscopy of Cycl-ohexoxy: Rotational and Fine Structure of Molecules in Nearly Degenerate Electronic States Liu JJ, Miller TA
11891 - 11900	Analysis of Localized Diabatic States beyond the Condon Approximation for Excitation Energy Transfer Processes Alguire EC, Fatehi S, Shao YH, Subotnik JE
11901 - 11907	Photoelectron Spectroscopic and Computational Study of Hydrated Pyrimidine Anions Kelly JT, Xu SJ, Graham J, Nilles JM, Radisic D, Buonaugurio AM, Bowen KH, Hammer NI, Tschumper GS
11908 - 11915	Influence of Light-Induced Conical Intersection on the Photodissociation Dynamics of D-2(+) Starting from Individual Vibrational Levels Halasz GJ, Csehi A, Vibok A, Cederbaum LS
11916 - 11925	Imaging Studies of Excited and Dissociative States of Hydroxymethylene Produced in the Photodissociation of the Hydroxymethyl Radical Rodrigo CP, Sutradhar S, Reisler H
11926 - 11934	Full-Dimensional Quantum Dynamics of Vibrationally Mediated Photodissociation of NH3 and ND3 on Coupled Ab Initio Potential Energy Surfaces: Absorption Spectra and NH2((A)over-tilde(2)A(1))/NH2((X)over-tilde(2)B(1)) Branching Ratios Ma JY, Xie CJ, Zhu XL, Yarkony DR, Xie DQ, Guo H
11935 - 11942	Transport Properties for Systems with Deep Potential Wells: H + O-2 Dagdigian PJ, Alexander MH
11943 - 11955	What We Can Learn from the Norms of One-Particle Density Matrices, and What We Can't: Some Results for Interstate Properties in Model Singlet Fission Systems Matsika S, Feng XT, Luzanov AV, Kryloy AI
11956 - 11961	Surprising Quenching of the Spin-Orbit Interaction Significantly Diminishes H2O center dot center dot center dot X [X = F, Cl, Br, I] Dissociation Energies Czako G, Csaszar AG, Schaefer HF
11962 - 11970	The (E plus A) x (e plus a) Jahn-Teller and Pseudo-Jahn-Teller Hamiltonian Including Spin Orbit Coupling for Trigonal Systems Bhattacharyya S, Opalka D, Poluyanov LV, Domcke W
11971 - 11974	Two-Center Noninteger-n Overlap, Coulomb, and Kinetic Energy Integrals by Numerical Contour Integration Silverstone HJ
11975 - 11986	Conformer-Resolved Quantum Dynamics Study of the Photodissociation of 3-Pyrroline Neville SP, Worth GA
11987 - 11998	Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in pi pi* States Harabuchi Y, Keipert K, Zahariev F, Taketsugu T, Gordon MS
11999 - 12010	Ab Initio Study of Potential Ultrafast Internal Conversion Routes in Oxybenzone, Caffeic Acid, and Ferulic Acid: Implications for Sunscreens Karsili TNV, Marchetti B, Ashfold MNR, Domcke W
12011 - 12020	A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene Borges I, Aquino AJA, Lischka H
12021 - 12030	Role of Excitonic Coupling and Charge-Transfer States in the Absorption and CD Spectra of Adenine-Based Oligonucleotides Investigated through QM/MM Simulations Spata VA, Matsika S
12031 - 12040	Role of Proton Hopping in Surface Charge Transport on Tin Dioxide As Revealed by the Thermal Dependence of Conductance Wexler RB, Sohlberg K
12041 - 12049	Photochemical Deactivation Process of HCFC-133a (C2H2F3CI): A Nonadiabatic Dynamics Study Rodrigues GP, Ventura E, do Monte SA, Barbatti M
12050 - 12058	Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region Maeda S, Harahuchi Y, Taketsugu T, Morokuma K
12059 - 12068	Parallelization Strategy for Large-Scale Vibronic Coupling Calculations Rabidoux SM, Eijkhout V, Stanton JF
12069 - 12079	Short-Time Dynamics at a Conical Intersection in High-Harmonic Spectroscopy Patchkovskii S, Schuurman MS
12080 - 12088	Energy Disposal and Thermal Rate Constants for the OH plus HBr and OH plus DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface de Oliveira AGS, Ornellas FR, Bowman JM
12089 - 12104	Theoretical Chemical Kinetic Study of the H-Atom Abstraction Reactions from Aldehydes and Acids by <(H)over dot> Atoms and <(H)over dot>, H<(O)over dot>(2), and CH3 Radicals Mendes J, Zhou CW, Curran HJ
12105 - 12110	Conditions for Critical Effects in the Mass Action Kinetics Equations for Water Radiolysis Wittman RS, Buck EC, Mausolf EJ, McNamara BK, Smith FN, Soderquist CZ
12111 - 12119	Formation of 6-Methyl-1,4-dihydronaphthalene in the Reaction of the p-Toly Radical with 1,3-Butadiene under Single-Collision Conditions Parker DSN, Dangi BB, Kaiser RI, Jamal A, Ryazantsev M, Morokuma K
12120 - 12129	Dynamics of the O plus CIO Reaction: Reactive and Vibrational Relaxation Processes Teixeira OBM, Caridade PJSB, Mota VC, de la Vega JMG, Varandas AJC
12130 - 12136	Methyl Internal Rotation in the Microwave Spectrum of Vinyl Acetate Nguyen HVL, Jabri A, Van V, Stahl W
12137 - 12148	Structure-Property Relationships in an Iridium(111) Bis(Terpyridine) Complex with Extended Conjugated Side chains Kubel J, Winter A, Schubert US, Dietzek B
12149 - 12160	Solvent-Induced Frequency Shifts of 5-Hydroxymethylfurfural Deduced via Infrared Spectroscopy and ab Initio Calculations Josephson TR, Tsilomelekis G, Bagia C, Nikolakis V, Vlachos DG, Caratzoulas S
12161 - 12167	Initial Excited-State Structural Dynamics of 6-Substituted Uracil Derivatives: Femtosecond Angle and Bond Lengthening Dynamics in Pyrimidine Nucleobase Photochemistry Teimoory F, Loppnow GR
12168 - 12177	Conjugation in and Optical Properties of 1-R-1,2-Diphospholes and 1-R-Phospholes Katsyuba SA, Burganov TI, Zvereva EE, Zagidullin AA, Miluykov VA, Lonnecke P, Hey-Hawkins E, Sinyashin OG
12178 - 12183	Theoretical Assessment of the Selective Fluorescence Quenching of 1-Amino-8-naphthol-3,6-disulfonic Acid (H-Acid) Complexes with Zn2+, Cd2+, and Hg2+: A DFT and TD-DFT Study Zarabadi-Poor P, Barroso-Flores J
12184 - 12191	Photoreactivity of a Quantum Dot-Ruthenium Nitrosyl Conjugate Franco LP, Cicillini SA, Biazzotto JC, Schiavon MA, Mikhailovsky A, Burks P, Garcia J, Ford PC, da Silva RS
12192 - 12204	Role of Hydrogen Abstraction Acetylene Addition Mechanisms in the Formation of Chlorinated Naphthalenes. 1. A Quantum Chemical Investigation McIntosh GJ, Russell DK
12205 - 12220	Role of Hydrogen Abstraction Acetylene Addition Mechanisms in the Formation of Chlorinated Naphthalenes. 2. Kinetic Modeling and the Detailed Mechanism of Ring Closure McIntosh GJ, Russell DK
12221 - 12228	London Force Correction Disparity in the Modeling of Crystalline Asparagine and Glutamine Juliano TR, Korter TM
12229 - 12240	Vibrations of Bioionic Liquids by Ab Initio Molecular Dynamics and Vibrational Spectroscopy Tanzi L, Benassi P, Nardone M, Ramondo F
12241 - 12255	Hydrogen-Bonding Interactions in Hard Segments of Shape Memory Polyurethane: Toluene Diisocyanates and 1,6-Hexamethylene Diisocyanate. A Theoretical and Comparative Study Zhang CL, Hu JL, Li X, Wu Y, Han JP
12256 - 12261	Carbon Dioxide Capture with the Ozone-like Polynitrogen Molecule Li3N3 Torrent-Sucarrat M, Varandas AJC
12262 - 12273	Extended Y-Rule Method for the Characterization of the Aromatic Sextets in Cata-Condensed Polycyclic Aromatic Hydrocarbons Ona-Ruales JO, Ruiz-Morales Y
12274 - 12279	Pair-Potential Approach to Accurate Dispersion Energies between Group 12 (Zn, Cd, Hg) Clusters Hatz R, Hanninen V, Halonen L