Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.124, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (32 articles)

1 - 1	A New Editor-in-Chief for The Journal of Physical Chemistry Shea JE
2 - 11	Theoretical Study of the Mechanism of Catalytic Enanteoselective N-H and O-H Insertion Reactions Duran R, Herrera B
12 - 20	Benchmark Quantum Kinetics at Low Temperatures toward Absolute Zero and Role of Entrance Channel Wells on Tunneling, Virtual States, and Resonances: The F plus HD Reaction De Fazio D, Aquilanti V, Cavalli S
21 - 29	Free Energy Dependence of Photoinduced Electron Transfer in Octathiophene-Diimide Dyads Jones AL, Schanze KS
30 - 38	Quantifying the Competition between Intersystem Crossing and Spin-Conserved Pathways in the Thermal Reaction of V+ + N2O Ard SG, Sweeny BC, McDonald DC, Viggiano AA, Shuman NS
39 - 45	Band Propagation, Scaling Laws, and Phase Transition in a Precipitate System Ill: Effect of the Anions of Precursors Ammar M, Al-Ghoul M
46 - 55	Reaction of Oxygen with the Singlet Excited State of [n]Cycloparaphenylenes (n=9, 12, and 15): A Time-Resolved Transient Absorption Study Seamlessly Covering Time Ranges from Subnanoseconds to Microseconds by the Randomly-Interleaved Pulse-Train Method Suenobu T, Arahori I, Nakayama K, Suzuki T, Katoh R, Nakagawa T
56 - 62	Atmospheric Photo-oxidation of Diethyl Carbonate: Kinetics, Products, and Reaction Mechanism Rimondino GN, Pelaez WJ, Malanca FE
63 - 73	Substituent Effect on Conformational Preferences in Ground and Excited States of Selected Schiff Bases: An Insight from Theoretical Calculations Kukulka M, Srebro-Hooper M, Mitoraj MP
74 - 81	Ranking the Drop-Weight Impact Sensitivity of Common Explosives Using Arrhenius Chemical Rates Computed from Quantum Molecular Dynamics Simulations Cawkwell MJ, Manner VW
82 - 89	Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound Wang CX, Li Y, Li ZF, Liu ZJ, Valeev EF, Moskaleva LV
90 - 100	Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems Liakos DG, Guo Y, Neese F
101 - 107	Structures of Magnesium Oxide Cluster Cations Studied Using Ion Mobility Mass Spectrometry Nakano M, Hebiguchi D, Azuma S, Moriyama R, Ohshimo K, Misaizu F
108 - 125	Photoionization of C-60: Effects of Correlation on Cross Sections and Angular Distributions of Valence Subshells Ponzi A, Manson ST, Decleva P
126 - 134	Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn-Sham Density Functional Theory Gonzalez MM, Xavier FGD, Li J, Montero-Cabrera LA, de la Vega JMG, Varandas AJC
135 - 140	Thermal Effects and Halide Mixing of Hybrid Perovskites: MD and XPS Studies Boukhvalov DW, Zhidkov IS, Akbulatov AF, Kukharenko AI, Cholakh SO, Stevenson KJ, Troshin PA, Kurmaev EZ
141 - 147	Multilevel Quantum Mechanics and Molecular Mechanics Study of the Double-Inversion Mechanism at Nitrogen: F- + NH2Cl in Aqueous Solution Niu X, Liu P, Wang DY
148 - 151	Spherical Density Functional Theory and Atoms in Molecules Nagy A
152 - 164	Electronic Structure and Photoluminescence Properties of EU(eta(9)-C9H9)(2) Ramanantoanina H, Merzoud L, Muya JT, Chermette H, Daul C
165 - 175	Formation of Formamide from HCN + H2O: A Computational Study on the Roles of a Second H2O as a Catalyst, as a Spectator, and as a Reactant Dada N, Sharma D, Sitha S
176 - 184	A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds Laplaza R, Polo V, Contreras-Garcia J
185 - 196	Size- and Charge-Dependent Optoelectronic Properties of CdSe Clusters: Evolution of the Optical Gap from Molecular to Bulk Behavior Jager M, Schneider J, Schafer R
197 - 203	Modulating the Optical Properties of Citrazinic Acid through the Monomer-to-Dimer Transformation Mura S, Stagi L, Malfatti L, Carbonaro CM, Ludmerczki R, Innocenzi P
204 - 214	Orbital Hybridization in Modern Valence Bond Wave Functions: Methane, Ethylene, and Acetylene Xu LT, Dunning TH
215 - 223	Mean Activity Coefficients of KCI in KCI + SrCl2 + H2O Ternary System at 288.15 K Determined by EMF Method Ge Q, Wu ZZ, Sang SH, Ye C, Qi XY
224 - 228	Microscopic Mechanisms of N2O5 Hydrolysis on the Surface of Water Droplets Molina ER, Gerber RB
229 - 239	Rate Coefficient and Mechanism of the OH-Initiated Degradation of 1-Chlorobutane: Atmospheric Implications Jara-Toro RA, Barrera JA, Aranguren-Abrate JP, Taccone RA, Pino GA
240 - 246	The Submillimeter Rotational Spectrum of Ethylene Glycol up to 890 GHz and Application to ALMA Band 10 Spectral Line Data of NGC 6334I Melosso M, Dore L, Tarnassia F, Brogan CL, Hunter TR, McGuire BA
247 - 254	Machine Learning and Scaling Laws for Prediction of Accurate Adsorption Energy Nayak S, Bhattacharjee S, Choi JH, Lee SC
255 - 255	Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives (vol 123, pg 7558, 2019) Ly J, Martin K, Thomas S, Yamashita M, Yu BH, Pointer CA, Yamada H, Carter KR, Parkin S, Zhang L, Bredas JL, Young ER, Briseno AL
256 - 256	Calculation of N-15 NMR Chemical Shifts in a Diversity of Nitrogen-Containing Compounds Using Composite Method Approximation at the DFT, MP2, and CCSD Levels (vol 123, pg 8417, 2019) Semenov VA, Samultsev DO, Krivdin LB
257 - 257	Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment (vol 123, pg 2320, 2019) Goldman MJ, Ono S, Green WH