Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.122, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (48 articles)

1 - 7	Editorial for January 2018 for JPC A/B/C McCoy AB, Shea JE, Murphy CJ, Schatz GC
8 - 15	Exothermic or Endothermic Decomposition of Disubstituted Tetrazoles Tuned by Substitution Fashion and Substituents Jia YH, Yang KX, Chen SL, Huang MH
16 - 27	Vibrational Energy Relaxation: A Benchmark for Mixed Quantum-Classical Methods Jain A, Subotnik JE
28 - 32	Anomalous Kinetics of Diffusion-Controlled Defect Annealing in Irradiated Ionic Solids Kotomin E, Kuzovkov V, Popov AI, Maier J, Vila R
33 - 40	Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice I-h , Ice I-c, Ice III, and Melted Ice VI Phases Sakti AW, Nishimura Y, Chou CP, Nakai H
41 - 52	Molybdenum Oxide Cluster Anion Reactions with C2H4 and H2O: Cooperativity and Chemifragmentation Ray M, Schaugaard RN, Topolski JE, Kafader JO, Raghavachari K, Jarrold CC
53 - 59	Photoelectron Velocity-Map Imaging and Theoretical Studies of Heterotrinuclear Metal Carbonyls V2Ni(CO)&ITn&IT- (&ITn&IT=6-10) Zhang JM, Xie H, Li G, Kong XT, Fan HJ, Jiang L
60 - 71	Photochemistry of Acetohydroxamic Acid in Solid Argon. FTIR and Theoretical Studies Saldyka M, Mielke Z
72 - 80	Aluminum Atom Activation of C-S Bonds: An EPR Study of the Intermediates Formed in the Reaction Between Aluminum Atoms and Dialkyl Sulfides Joly HA, Orsini C
81 - 88	Matrix-Infrared Spectra and Structures of HM-SiH3 (M = Ge, Sn, Pb, Sb, Bi, Te Atoms) Xu B, Li L, Shi PP, Yu WJ, Zhao J, Wang XF, Andrews L
89 - 99	Low Temperature Synthesis and Phosphorescence of Methylcyanotriacetylene Szczepaniak U, Kolos R, Gronowski M, Guillemin JC, Crepin C
100 - 118	Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine Miyahara T, Nakatsuji H
119 - 129	Matrix-Isolation and Quantum-Chemical Analysis of the &ITC&IT3&ITv&IT Conformer of XeF6, XeOF4, and Their Acetonitrile Adducts Gawrilow M, Beckers H, Riedel S, Cheng L
130 - 139	The Forbidden 1(1)B(u)(- )Excited Singlet State in Peridinin and Peridinin Analogues Greco JA, Wagner NL, Frank HA, Birge RR
140 - 147	Time-Resolved Infrared Spectroscopy on Plant Cryptochrome-Relevance of Proton Transfer and ATP Binding for Signaling Schroeder L, Oldemeyer S, Kottke T
148 - 158	Rotamers of Isoprene: Infrared Spectroscopy in Helium Droplets and Ab Initio Thermochemistry Franke PR, Douberly GE
159 - 166	Photochemistry of the H2O/CO System Revisited: The HXeOH center dot center dot center dot CO Complex in a Xenon Matrix Ryazantsev SV, Lundell J, Feldman VI, Khriachtchev L
167 - 171	Applying Machine Learning to Vibrational Spectroscopy Fu WQ, Hopkins WS
172 - 183	Simple Quantum Dynamics with Thermalization Jansen TLC
184 - 191	Vacuum UV Polarization Spectroscopy of &ITp&IT-Terphenyl Nguyen DD, Jones NC, Hoffmann SV, Spanget-Larsen J
192 - 198	Infrared Spectroscopy of the Astrochemically Relevant Protonated Formaldehyde Dimer Wagner JP, McDonald DC, Duncan MA
199 - 208	Intramolecular HB Interactions Evidenced in Dibenzoyl Oxalamide Derivatives: NMR, QTAIM, and NCI Studies Dhanishta P, Mishra SK, Suryaprakash N
209 - 216	Anomalous Rate of H+ and D+ Excited-State Proton Transfer (ESPT) in H2O/D2O Mixtures: Irreversible ESPT in 1-Naphthol-4-sulfonate Gajst O, Rozenman GG, Huppert D
217 - 223	Theoretical Study on the Photoinduced Electron Transfer Mechanisms of Different Peroxynitrite Probes Li L, Zan MH, Qie XW, Yue J, Miao P, Ge MF, Chang ZM, Wang Z, Bai FQ, Zhang HX, Ferri JK, Dong WF
224 - 233	Fragmentation of Methanol Molecules after Core Excitation and Core Ionization Studied by Negative-Ion/Positive-Ion Coincidence Experiments Kivimaki A, Strahlman C, Richter R, Sankari R
234 - 238	Effective Anisotropic Interactions in Spin Pairs Containing High-Spin Ions with Large Zero-Field Splitting Neuman NI
239 - 248	The Intramolecular Hydrogen Bond N-H center dot center dot center dot S in 2,2'-Diaminodiphenyl Disulfide: Experimental and Computational Thermochemistry Ramos F, Flores H, Hernandez-Perez JM, Sandoval-Lira J, Camarillo EA
249 - 257	Thermal Decomposition of Phosgene and Diphosgene Lizardo-Huerta JC, Sirjean B, Verdier L, Fournet R, Glaude PA
258 - 268	Kinetics of the Reactions between the Criegee Intermediate CH2OO and Alcohols Tadayon SV, Foreman ES, Murray C
269 - 279	Computational Comparison of Different Reagent Ions in the Chemical Ionization of Oxidized Multifunctional Compounds Hyttinen N, Otkjaer RV, Iyer S, Kjaergaard HG, Rissanen MP, Wennberg PO, Kurten T
280 - 291	Synchrotron Photoionization Study of Furan and 2-Methylfuran Reactions with Methylidyne Radical (CH) at 298 K Carrasco E, Smith KJ, Meloni G
292 - 302	Assessing the Potential for Oligomer Formation from the Reactions of Lactones in Secondary Organic Aerosols Jiang KL, Hill DR, Elrod MJ
303 - 315	Isoprene-Derived Organosulfates: Vibrational Mode Analysis by Raman Spectroscopy, Acidity-Dependent Spectral Modes, and Observation in Individual Atmospheric Particles Bondy AL, Craig RL, Zhang ZF, Gold A, Surratt JD, Ault AP
316 - 327	Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra Vasiliu M, Hill JG, Peterson KA, Dixon DA
328 - 340	Theoretical Probing of Weak Anion-Cation Interactions in Certain Pyridinium-Based Ionic Liquid Ion Pairs and the Application of Molecular Electrostatic Potential in Their Ionic Crystal Density Determination: A Comparative Study Using Density Functional Approach Joseph A, Thomas VI, Zyla G, Padmanabhan AS, Mathew S
341 - 349	Theoretical Models for Quantitative Description of the Acid-Base Equilibria of the 5,6-Substituted Uracils Ilyina MG, Khamitov EM, Ivanov SP, Mustafin AG, Khursan SL
350 - 363	Effect of Ammonia and Formic Acid on the OH center dot + HCl Reaction in the Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways Mallick S, Sarkar S, Bandyopadhyay B, Kumar P
364 - 374	Computational Kinetic Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic: Effect of Nucleophilicity of Thiols on the Catalytic Activity Kheirabadi R, Izadyar M, Housaindokht MR
375 - 382	Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transfer Reactions as a Test Case Garcia JS, Maschietto F, Campetella M, Ciofini I
383 - 389	Gas-Phase Acidities and Basicities of Alanines and &ITN&IT-Benzylalanines by the Extended Kinetic Method Notario R, Davalos JZ, Guzman-Mejia R, Juaristi E
390 - 397	Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV-Vis and Fluorescence Spectra: An Integrated Strategy Loco D, Gelfand N, Jurinovich S, Protti S, Mezzetti A, Mennucci B
398 - 409	Structural Trends in Monoboronyl Compounds: Analysis of the Interaction of Second-Row Elements with BO Redondo P, Rayon VM, Barrientos C, Largo A
410 - 419	Quantum Chemical Studies of the Structure and Stability of N-Methylated DNA Nucleobase Dimers: Insights into the Mutagenic Base Pairing of Damaged DNA Felske LR, Lenz SAP, Wetmore SD
420 - 430	An &ITab Initio &ITExploration of the Bergman Cyclization Luxon AR, Orms N, Kanters R, Krylov AI, Parish CA
431 - 438	Theoretical Insights on the Inefficiency of RNA Oxidative Damage under Aerobic Conditions Zhao S, Eriksson LA, Zhang RB
439 - 445	Calculation of Standard Reduction Potentials of Amino Acid Radicals and the Effects of Water and Incorporation into Peptides Close DM, Wardman P
446 - 450	Topological Evidence of Previously Overlooked N&ITi&IT+1 -H center dot center dot center dot N&ITi&IT H-Bonds and Their Contribution to Protein Structure and Stability Holcomb M, Adhikary R, Zimmermann J, Romesberg FE
451 - 459	Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects Swiderek K, Nodling AR, Tsai YH, Luk LYP, Moliner V