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