Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.123, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (39 articles)

1 - 9	Editorial for January 2019 for JPC A/B/C Mccoy AB, Shea JE, Murphy CJ, Schatz GC
10 - 14	Ignition Delay Reduction with Sodium Addition to Imidazolium-Based Dicyanamide Ionic Liquid Thomas A, Chambreau SD, Vaghjiani GL
15 - 20	Shock Tube Measurement of the C2H4 + H double left right arrow C2H3 + H-2 Rate Constant Shao JK, Choudhary R, Peng YZ, Davidson DF, Hanson RK
21 - 25	Superbound Excitons in 2D Phosphorene Oxides Lu YH, Zhu X
26 - 36	Computational Study of the Reaction of Dimethyl Ether with Nitric Oxide. Mechanism and Kinetic Modeling Song YM, Liu R, Guan YL, Gao J, Lou JP, Ma HX, Song JR
37 - 47	Electron-Induced Formation of Ethyl Methyl Ether in Condensed Mixtures of Methanol and Ethylene Schmidt F, Swiderek P, Bredehoft JH
48 - 58	Enhanced Excited-State Proton Transfer via a Mixed Methanol-Water Molecular Bridge of 1-Naphthol-3,6-disulfonate in Methanol-Water Mixtures Gajst O, da Silva LP, da Silva JCGE, Huppertt D
59 - 72	Theoretical Study of Gas-Phase Unimolecular Decomposition of Simulants of the Nerve Agent VX Shan X, Sambrook MR, Clary DC
73 - 81	CO2/O-2 Exchange in Magnesium-Water Clusters Mg+(H2O)(n) Barwa E, Oncak M, Pascher TF, Taxer T, van der Linde C, Beyer MK
82 - 95	The Connection between Resonances and Bound States in the Presence of a Coulomb Potential Lucchese RR, Rescigno TN, McCurdy CW
96 - 102	Electron Transfer across o-Phenylene Wires Malzkuhn S, Guo XW, Haussinger D, Wenger OS
103 - 110	Experimental and Theoretical Investigation of the Pyrolysis of Furfural Li YM, Meng QH, Wang JL, Zhang Y, Cao CC, Cheng ZJ, Yang JZ, Liu FY, Zhang LD, Pan Y
111 - 119	Influence of Anion Variations on Morphological, Spectral, and Physical Properties of the Propidium Luminophore De Silva TPD, Sahasrabudhe G, Yang BQ, Wang CH, Chhotaray PK, Nesterov EE, Warner IM
120 - 131	Monosaccharide Isomer Interconversions Become Significant at High Temperatures McGill CJ, Westmoreland PR
132 - 152	Simultaneous Prediction of the Energies of Q(x) and Q(y) Bands and Intramolecular Charge-Transfer Transitions in Benzoannulated and Non-Peripherally Substituted Metal-Free Phthalocyanines and Their Analogues: No Standard TDDFT Silver Bullet Yet Belosludov RV, Nevonen D, Rhoda HM, Sabin JR, Nemykin VN
153 - 162	Using the Supermolecule Approach To Predict the Nonlinear Optics Potential of a Novel Asymmetric Azine Custodio JMF, Ternavisk RR, Ferreira CJS, Figueredo AS, Aquino GLB, Napolitano HB, Valverde C, Baseia B
163 - 170	Investigation on the Unexplored Photochemistry of 5,5-Dimethyl-1-pyrroline 1-Oxide (DMPO) Sen S, Oruganti Y, Chattopadhyay A
171 - 186	Hydrogen Activation by Silica-Supported Metal Ion Catalysts: Catalytic Properties of Metals and Performance of DFT Functionals Plascencia C, Curtiss LA, Liu C
187 - 193	Structures and Superhalogen Properties of Pt2CIn (2 <= n <= 10) Clusters Shi YY, Bian S, Ma Y, Wang YY, Ren J, Kong XL
194 - 201	Tuning Optical Properties of Chalcone Derivatives: A Computational Study Bayach I, D'Aleo A, Trouillas P
202 - 209	Quantum Chemical View on the Growth Mechanisms of Odd-Sized Nitrogen Cluster Anions Yurtsever E, Calvo F
210 - 217	Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu-13 Iwasa T, Sato T, Takagi M, Gao M, Lyalin A, Kobayashi M, Shimizu K, Maeda S, Taketsugu T
218 - 229	An Extended Computational Study of Criegee Intermediate-Alcohol Reactions Watson NAI, Black JA, Stonelake TM, Knowles PJ, Beames JM
230 - 246	Tropylium and Porphyrinoid Character in Carbaporphyrinoid Systems. Relative Stability and Aromatic Characteristics of Azuliporphyrin and Tropiporphyrin Tautomers, Protonated Species, and Related Structures AbuSalim DI, Lash TD
247 - 256	Stability and Reactivity of Silicon Magic Numbers Doped with Aluminum and Phosphorus Atoms Fernandes GFS, Pinheiro M, Machado FBC, Ferrao LFA
257 - 266	Performance of DFT for C-60 Isomerization Energies: A Noticeable Exception to Jacob's Ladder Karton A, Waite SL, Page AJ
267 - 271	Computationally Designed Crystal Structures of the Supertetrahedral Al4X (X = B, C, Al, Si) Solids Getmanskii IV, Koval VV, Boldyrev AI, Minyaev RM, Minkin VI
272 - 283	Low-Energy Photoelectron Spectrum and Dissociative Photoionization of the Smallest Amides: Formamide and Acetamide Bodi A, Hemberger P
284 - 292	Aromatic Pathways in Porphycene Derivatives Based on Current-Density Calculations Benkyi I, Sundholm D
293 - 300	Ab Initio Investigation of the Interionic Interactions in Triethylammonium-Based Protic Ionic Liquids: The Role of Anions in the Formation of Ion Pair and Hydrogen Bonded Structure Fedorova IV, Safonova LP
301 - 312	Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process? Varga Z, Verma P, Truhlar DG
313 - 322	Study of Atmospheric Pressure Chemical Ionization Mechanism in Corona Discharge Ion Source with and without NH3 Dopant by Ion Mobility Spectrometry combined with Mass Spectrometry: A Theoretical and Experimental Study Valadbeigi Y, Ilbeigi V, Michalczuk B, Sabo M, Matejcik S
323 - 328	X-ray Absorption Near-Edge Structure Spectroscopy of a Stable 6-Oxoverdazyl Radical and Its Diamagnetic Precursor Wang ZQ, Paquette JA, Staroverov VN, Gilroy JB, Sham TK
329 - 335	Assessing the Importance of the H-2-H2O-H2O Three-Body Interaction on the Vibrational Frequency Shift of H-2 in the sII Clathrate Hydrate and Comparison with Experiment Qu C, Bowman JM
336 - 342	Interfacial Structure and Partitioning of Nitrate Ions in Reverse Micelles Blackshaw KJ, Varmecky MG, Patterson JD
343 - 358	Evaluating Density Functionals by Examining Molecular Structures, Chemical Bonding, and Relative Energies of Mononuclear Ru-Cl-H-PR3 Isomers Poovathingal SJ, Minton TK, Szilagyi RK
359 - 370	Singular Value Decomposition Method To Determine Distance Distributions in Pulsed Dipolar Electron Spin Resonance: II. Estimating Uncertainty Srivastava M, Freed JH
371 - 381	Perturbation Improved Natural Linear-Scaled Coupled-Cluster Method and Its Application to Conformational Analysis Jin YF, Bartlett RJ
382 - 383	Rate Constants for the Reactions of OH Radicals with Fluorinated Ethenes: Kinetic Measurements and Correlation between Structure and Reactivity (vol 122, pg 4593, 2018) Tokuhashi K, Takizawa K, Kondo S