Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.121, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (43 articles)

1 - 3	Editorial for January 2017 for JPC A/B/C McCoy AB, Shea JE, Murphy CJ, Schatz GC
4 - 15	Direct Measurements of Unimolecular and Bimolecular Reaction Kinetics of the Criegee Intermediate (CH3)(2)COO Chhantyal-Pun R, Welz O, Savee JD, Eskola AJ, Lee EPF, Blacker L, Hill HR, Ashcroft M, Khan MAH, Lloyd-Jones GC, Evans L, Rotavera B, Huang HF, Osborn DL, Mok DKW, Dyke JM, Shallcross DE, Percival CJ, Orr-Ewing AJ, Taatjes CA
16 - 23	Hydroxyacetone Production From C-3 Criegee Intermediates Taatjes CA, Liu F, Rotavera B, Kumar M, Caravan R, Osborn DL, Thompson WH, Lester MI
24 - 30	Determining Rate Constants and Mechanisms for Sequential Reactions of Fe+ with Ozone at 500 K Melko JJ, Ard SG, Le T, Miller GS, Martinez O, Shuman NS, Viggiano AA
31 - 39	Detection of Neutral Species in the MALDI Plume Using Femtosecond Laser Ionization: Quantitative Analysis of MALDI-MS Signals Based on a Semiequilibrium Proton Transfer Model Shirota T, Tsuge M, Hikosaka Y, Soejima K, Hoshina K
40 - 44	An Empirical Dynamical Barrier for Statistical Theory of Low-Energy Reactive S(D-1) + HD(j=0), H-2(j=0) Collisions Grozdanov TP, McCarroll R
45 - 50	Probing Conformers of Benzene Dimer with Intermolecular Coulombic Decay Spectroscopy Sisourat N, Kazandjian S, Miteva T
51 - 65	Relaxation-Assisted Separation of Overlapping Patterns in Ultra-Wideline NMR Spectra Jaroszewicz MJ, Frydman L, Schurko RW
66 - 72	Iron L-Edge Absorption Spectroscopy of Iron Pentacarbonyl and Ferrocene in the Gas Phase Godehusen K, Richter T, Zimmermann P, Wernet P
73 - 87	Excitonic Splitting and Vibronic Coupling Analysis of the m-Cyanophenol Dimer Balmer FA, Kopec S, Koppel H, Leutwyler S
88 - 97	Conformational Landscape of the 1/1 Diacetyl/Water Complex Investigated by Infrared Spectroscopy and ab Initio Calculations Dargent D, Madebene B, Soulard P, Tremblay B, Zins EL, Alikhani ME, Asselin P
98 - 112	Studies via Near-Infrared Cavity Ringdown Spectroscopy and Electronic Structure Calculations of the Products of the Photolysis of Dihalomethane/N-2/O-2 Mixtures Huang M, Kline N, Miller TA, Dawes R
113 - 121	Fullerene as Photocatalyst: Visible-Light Induced Reaction of Perfluorinated alpha,omega-Diiodoalkanes with C-60 Vorobiev AK, Gazizov RR, Borschevskii AY, Markov VY, Ioutsi VA, Brotsman VA, Sidorov LN
122 - 132	Photon Counting Data Analysis: Application of the Maximum Likelihood and Related Methods for the Determination of Lifetimes in Mixtures of Rose Bengal and Rhodamine B Santra K, Smith EA, Petrich JW, Song XY
133 - 140	Infrared Spectroscopy of Gas-Phase M+ (CO2)(n) (M = Co, Rh, Ir) Ion-Molecule Complexes Iskra A, Gentleman AS, Kartouzian A, Kent MJ, Sharp AP, Mackenzie SR
141 - 150	Effect of Methylation on the Photodynamical Behavior of Arylazoimidazoles: New Insight from Theoretical ab Initio Potential Energy Calculations and Molecular Dynamics Simulations Zhao L, Liu JY, Zhou PW
151 - 161	Excited-State Intramolecular Proton Transfer and Global Aromaticity Nishina N, Mutai T, Aihara J
162 - 167	Identification of Second Shell Coordination in Transition Metal Species Using Theoretical XANES: Example of Ti -O-(C, Si, Ge) Complexes Spanjers CS, Guillo P, Tilley TD, Janik MJ, Rioux RM
168 - 180	Gas Phase Oxidation of Campholenic Aldehyde and Solution Phase Reactivity of its Epoxide Derivative Thomas WC, Dresser WD, Cortes DA, Elrod MJ
181 - 191	Products of the Propargyl Self-Reaction at High Temperatures Investigated by IR/UV Ion Dip Spectroscopy Constantinidis P, Hirsch F, Fischer I, Dey A, Rijs AM
192 - 197	Hydration Leads to Efficient Reactions of the Carbonate Radical Anion with Hydrogen Chloride in the Gas Phase Tang WK, van der Linde C, Siu CK, Beyer MK
198 - 205	Statistical Thermodynamic Model for Surface Tension of Organic and Inorganic Aqueous Mixtures Boyer HC, Bzdek BR, Reid JP, Dutcher CS
206 - 215	Reactive Uptake of Dimethylamine by Ammonium Sulfate and Ammonium Sulfate-Sucrose Mixed Particles Chu YX, Chan CK
216 - 225	Influence of Radical Bridges on Electron Spin Coupling Steenbock T, Shultz DA, Kirk ML, Herrmann C
226 - 237	Theoretical Study of the Gaseous Hydrolysis of NO2 in the Presence of Amines He CF, Wang X, Sun YQ, Pan XM, Tao FM
238 - 243	Free Energy Based Equation of State for Pentaerythritol Tetranitrate Cawkwell MJ, Montgomery DS, Ramos KJ, Bolme CA
244 - 255	Sensing Ability of Hybrid Cyclic Nanopeptides Based on Thiourea Cryptands for Different Ions, A Joint DFT-D3/MD Study Izadyar M, Khavani M, Housaindokht MR
256 - 264	Accurate Dissociation of Chemical Bonds Using DFT-in-DFT Embedding Theory with External Orbital Orthogonality Tamukong PK, Khait YG, Hoffmann MR
265 - 276	Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs Curchod BFE, Sisto A, Martinez TJ
277 - 287	Electron Momentum Spectroscopy Investigation of Molecular Conformations of Ethanol Considering Vibrational Effects Tang YG, Shan X, Niu SS, Liu ZH, Wang EL, Watanabe N, Yamazaki M, Takahashi M, Chen XJ
288 - 297	Density Functional Investigations on the Selective Binding of an endo-Functionalized Bis-urea Macrocycle Shewale MN, Lande DN, Gejji SP
298 - 307	Computational Chemistry Data Management Platform Based on the Semantic Web Wang B, Dobosh PA, Chalk S, Sopek M, Ostlund NS
308 - 314	Quantum Halo States in Helium Tetramers Stipanovic P, Markic LV, Boronat J
315 - 325	Chemical Modification of Conical Intersections in Photoisomerization Dynamics of Butadiene Derivatives Ichikawa H, Takatsuka K
326 - 333	A Theoretical Investigation of the Structure and Optical Properties of a Silver Cluster in Solid Form and in Solution Day PN, Pachter R, Nguyen KA
334 - 341	Microsolvation within the Systematic Molecular Fragmentation by Annihilation Approach Kobayashi R, Amos R, Collins MA
342 - 347	Properties of Augmented Kohn-Sham Potential for Energy as Simple Sum of Orbital Energies Zahariev F, Levy M
348 - 356	Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory Ni ZG, Wolinski K, Pulay P
357 - 369	Hydrogen-Bond Donicity in DMSO and Gas Phase and Its Dependence on Bronsted Acidity Tshepelevitsh S, Trummal A, Haav K, Martin K, Leito I
370 - 380	On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water Sosso GC, Caravati S, Rotskoff G, Vaikuntanathan S, Hassanali A
381 - 393	Effects of Solvation and Hydrogen Bond Formation on Singlet and Triplet Alkyl or Aryl Carbenes Standard JM
394 - 400	Vibrational Optical Activity of BODIPY Dimers: The Role of Magnetic-Electric Coupling in Vibrational Excitons Abbate S, Bruhn T, Pescitelli G, Longhi G
401 - 417	Computational Investigation on the Role of Disilene Substituents Toward N2O Activation Maity B, Koley D