Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.121, No.46 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (24 articles)

8745 - 8745	Avoiding the Reject after Editorial Review for X and Characterization [Where X = Synthesis, Preparation, or Fabrication] Fourkas JT
8746 - 8756	The Unimolecular Reactions of CF3CHF2 Studied by Chemical Activation: Assignment of Rate Constants and Threshold Energies to the 1,2-H Atom Transfer, 1,1-HF and 1,2-HF Elimination Reactions, and the Dependence of Threshold Energies on the Number of F-Atom Substituents in the Fluoroethane Molecules Smith CA, Gillespie BR, Heard GL, Setser DW, Holmes BE
8757 - 8770	Dynamics of Coupled Electron-Boson Systems with the Multiple Davydov D-1 Ansatz and the Generalized Coherent State Chen LP, Borrelli R, Zhao Y
8771 - 8784	Infrared Spectra of the 1-Chloromethyl-1-methylallyl and 1-Chloromethyl-2-methylallyl Radicals Isolated in Solid para-Hydrogen Amicangelo JC, Lee YP
8785 - 8790	Calorimetric Study of the Activation of Hydrogen by Tris(pentafluorophenyl)borane and Trimesitylphosphine Houghton AY, Autrey T
8791 - 8798	ReaxFF Reactive Molecular Dynamics Study of Orientation Dependence of Initial Silicon Carbide Oxidation Simonka V, Hossinger A, Weinbub J, Selberherr S
8799 - 8806	Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide Changala PB, Nguyen TL, Baraban JH, Ellison GB, Stanton JF, Bross DH, Ruscic B
8807 - 8814	Theoretical Investigation of an Excited-State Intramolecular Proton-Transfer Mechanism for an Asymmetric Structure of 3,7-Dihydroxy-4-oxo-2-phenyl-4H-chromene-8-carbaldehyde: Single or Double? Tang Z, Wang Y, Bao DS, Lv MH, Yang Y, Tian J, Dong L
8815 - 8824	Nature and Hierarchy of Noncovalent Interactions in Gas-Phase Binary Complexes of Indole and Benzimidazole with Ethers Bhattacherjee A, Wategaonkar S
8825 - 8834	Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations Caratelli C, Cammi R, Chelli R, Pagliai M, Cardini G, Schettino V
8835 - 8842	Matrix Infrared Spectra of Manganese and Iron Isocyanide Complexes Chen XT, Li QNA, Andrews L, Gong Y
8843 - 8855	Infrared Spectroscopic and Electronic Structure Investigations of Beryllium Halide Molecules, Cations, and Anions in Noble Gas Matrices Yu WJ, Andrews L, Wang XF
8856 - 8865	Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage Ree N, Hansen MH, Gertsen AS, Mikkelsen KV
8866 - 8883	Theoretical Studies of the Glycosidation of 2-O-Substituted 5-Fluorouracil: N-Regioselective Synthesis with the Phase-Transfer-Catalysis Method Wang YG, Barnes EC
8884 - 8898	Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses West AC, Duchimaza-Heredia JJ, Gordon MS, Ruedenberg K
8899 - 8911	MRMP2, CCSD(T), and DFT Calculations of the Isomerization Barriers for the Disrotatory and Conrotatory Isomerizations of 3-Aza-3-ium-dihydrobenzvalene, 3,4-Diaza-3-ium-dihydrobenzvalene, and 3,4-Diaza-diium-dihydrobenzvalene Veals JD, Poland KN, Earwood WP, Yeager SM, Copeland KL, Davis SR
8912 - 8926	Atom-Based Strong Correlation Method: An Orbital Selection Algorithm West AC
8927 - 8938	Binding of Alkali Metal Ions with 1,3,5-Tri(phenyl)benzene and 1,3,5-Tri(naphthyl)benzene: The Effect of Phenyl and Naphthyl Ring Substitution on Cation-pi Interactions Revealed by DFT Study Mirchi A, Sizochenko N, Dinadayalane T, Leszczynski J
8939 - 8954	Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure-Property Relationships Janet JP, Kulik HJ
8955 - 8961	Novel Potassium Polynitrides at High Pressures Steele BA, Oleynik II
8962 - 8972	Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50 Tidey JP, Zhurov VV, Gianopoulos CG, Zhurova EA, Pinkerton AA
8973 - 8981	Nonconventional Hydrogen Bonds between Silver Anion and Nucleobases: Size-Selected Anion Photoelectron Spectroscopy and Density Functional Calculations Wang P, Xu HG, Cao GJ, Zhang WJ, Xu XL, Zheng WJ
8982 - 8994	Coordination and Insertion: Competitive Channels for Borylene Reactions Donald KJ, Befekadu E, Prasad S
8995 - 9003	Enhancing Intramolecular Chalcogen Interactions in 1-Hydroxy-8-YH-naphthalene Derivatives Sanchez-Sanz G, Trujillo C, Alkorta I, Elguero J