Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.124, No.40 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (24 articles)

8101 - 8111	Modulating Excited Charge-Transfer States of G-Quartet Self-Assemblies by Earth Alkaline Cations and Hydration Milovanovic B, Stankovic IM, Petkovic M, Etinski M
8112 - 8119	Direct Production of CH(A(2)Delta) Radical from Intense Femtosecond Near-IR Laser Pulses Mogyorosi K, Sarosi K, Chikan V
8120 - 8127	Unimolecular Dissociation of gamma-Ketohydroperoxide via Direct Chemical Dynamics Simulations Naz EG, Paranjothy M
8128 - 8143	Acetonyl Peroxy and Hydro Peroxy Self- and Cross-Reactions: Kinetics, Mechanism, and Chaperone Enhancement from the Perspective of the Hydroxyl Radical Product Zuraski K, Hui AO, Grieman FJ, Darby E, Moller KH, Winiberg FAF, Percival CJ, Smarte MD, Okumura M, Kjaergaard HG, Sander SP
8144 - 8158	Magnetic Circular Dichroism of meso-Phenyl-Substituted Pd-Octaethylporphyrins Gorski A, Kijak M, Zenkevich E, Knyukshto V, Starukhin A, Semeikin A, Lyubimova T, Rolinski T, Waluk J
8159 - 8172	Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores Pradhan E, Lee S, Choi CH, Zeng T
8173 - 8183	Relativistic Effects Stabilize the Planar Wheel-like Structure of Actinide-Doped Gold Clusters: An@Au-7 (An = Th to Cm) Zhang P, Liu HT, Zou WL, Zhang P, Hu SX
8184 - 8191	Elucidating the Coupling Mechanisms of Rapid Intramolecular Vibrational Energy Redistribution in Nitromethane: Ab Initio Molecular Dynamics Simulation Lu ML, Zheng ZY, Zhu GB, Wang YX, Yang YQ
8192 - 8200	F2BMF (M = V, Nb, and Ta) and FBMF2 (M = Nb and Ta): A Combined Matrix Isolation Infrared Spectroscopic and Quantum Chemical Investigation Ye HY, Cheng JJ, Pu Z, Ao BY, Xu B
8201 - 8208	Temperature and Nuclear Quantum Effects on the Stretching Modes of the Water Hexamer Samala NR, Agmon N
8209 - 8222	Stability and Dissociation of Ethylenedione (OCCO) Mato J, Poole D, Gordon MS
8223 - 8234	Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States Li L, Trepte K, Jackson KA, Johnson JK
8235 - 8245	Vibrational Spectroscopy of Intermediates and C-H Activation Products of Sequential Zr+ Reactions with CH4 Kozubal J, Heck T, Metz RB
8246 - 8253	Theoretical Insights into the Structural Differences between Organic and Inorganic Amines/Ethers Moraru IT, Teleanu F, Nemes G
8254 - 8262	Theoretical Calculations, Microwave Spectroscopy, and Ring-Puckering Vibrations of 1,1-Dihalosilacyclopent-2-enes McFadden TMC, Marshall FE, Ocola EJ, Laane J, Guirgis GA, Grubbs GS
8263 - 8272	Microscopic Characterization of Oxygen Defects in Diamond as Models for N3 and OK1 Defects: A Comparison of Calculated and Experimental Electron Paramagnetic Resonance Data El-Kelany KE, Ferrari AM, Gentile FS, Dovesi R
8273 - 8279	Improving Excited-State Potential Energy Surfaces via Optimal Orbital Shapes Tran LN, Neuscamman E
8280 - 8291	Kinetic Analysis for Reaction of Cyclopentadiene with Hydroperoxyl Radical under Low- and Medium-Temperature Combustion Xu SM, Sun XH, Zong WG, Li ZR, Li XY
8292 - 8304	Computational Study Investigating the Atmospheric Oxidation Mechanism and Kinetics of Dipropyl Thiosulfinate Initiated by OH Radicals and the Fate of Propanethiyl Radical Arathala P, Musah RA
8305 - 8320	Comparing Reaction Routes for (3)(RO center dot center dot center dot OR ') Intermediates Formed in Peroxy Radical Self- and Cross-Reactions Hasan G, Salo VT, Valiev RR, Kubecka J, Kurten T
8321 - 8329	Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals Zou JX, Niu K, Ma HB, Li SH, Fang WH
8330 - 8340	Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole-Conducting Organic Materials Antono E, Matsuzawa NN, Ling JL, Saal JE, Arai H, Sasago M, Fujii E
8341 - 8345	Spatial Separation of the Conformers of Methyl Vinyl Ketone Wang J, Kilaj A, He LH, Dlugolecki K, Willitsch S, Kupper J
8346 - 8358	Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities Grotjahn R, Lauter GJ, Haasler M, Kaupp M