Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.110, No.28 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (49 articles)

8599 - 8604	Carbon-cobalt bond distance and bond cleavage in one-electron reduced methylcobalamin: A failure of the conventional DFT method Spataru T, Birke RL
8605 - 8612	Ultrafast spectroscopy of free-base N-confused tetraphenylporphyrins Aleman EA, Rajesh CS, Ziegler CJ, Modarelli DA
8613 - 8622	Femtosecond pump-probe studies of nitrosyl chloride photochemistry in solution Cooksey CC, Johnson KJ, Reid PJ
8623 - 8626	Experimental and theoretical investigations of solvation dynamics of ionic fluids: Appropriateness of dielectric theory and the role of DC conductivity Halder M, Headley LS, Mukherjee P, Song X, Petrich JW
8627 - 8636	Femtosecond transient absorption, Raman, and electrochemistry studies of tetrasulfonated copper phthalocyanine in water solutions Abramczyk H, Brozek-Pluska B, Kurczewski K, Kurczewska M, Szymczyk I, Krzyczmonik P, Blaszczyk T, Scholl H, Czajkowski W
8637 - 8644	Silicon radicals in silicon oxynitride: A theoretical ESR study Crosby LD, Kurtz HA
8645 - 8652	Infrared, Raman, and DFT vibrational spectroscopic studies of C60F36 and C60F48 Popov AA, Senyavin VM, Boltalina OV, Seppelt K, Spandl J, Feigerle CS, Compton RN
8653 - 8662	Electron transfer in amino acid center dot nucleic acid base complexes: EPR, ENDOR, and DFT study of X-irradiated N-formylglycine, cytosine complex crystals Sagstuen E, Close DM, Vagane R, Hole EO, Nelson WH
8663 - 8675	A photoelectron and TPEPICO investigation of the acetone radical cation Rennie EE, Boulanger AM, Mayer PM, Holland DMP, Shaw DA, Cooper L, Shpinkova LG
8676 - 8687	Experimental and theoretical study of the vibrational spectra of 12-crown-4 - Alkali metal cation complexes Al-Rusaese S, Al-Kahtani AA, El-Azhary AA
8688 - 8694	Pb-m-phenyl (m=1-5) complexes: an anion photoelectron spectroscopy and density functional study Liu HT, Xing XP, Sun ST, Gao Z, Tang ZC
8695 - 8700	Alkane bromination revisited: "Reproportionation" in gas-phase methane bromination leads to higher selectivity for CH3Br at moderate temperatures Lorkovic IM, Sun SL, Gadewar S, Breed A, Macala GS, Sardar A, Cross SE, Sherman JH, Stucky GD, Ford PC
8701 - 8709	Crystallization of aqueous ammonium sulfate particles internally mixed with soot and kaolinite: Crystallization relative humidities and nucleation rates Pant A, Parsons MT, Bertram AK
8710 - 8718	Theoretical study of the thermolysis of beta-hydroxyl aldehydes Castillo N, Boyd RJ
8719 - 8728	Heterogeneous reactions of SO2 with HOCl and HOBr on ice surfaces Jin RH, Chu LT
8729 - 8735	Experimental and theoretical studies of the phenyl radical reaction with propene Park J, Nam GJ, Tokmakov IV, Lin MC
8736 - 8743	Skeletal relaxation effect on the charge transfer state formation of 4-dimethylamino,4'-cyanostilbene Amatatsu Y
8744 - 8749	Insights into the photochemical processes of ClC(O)SCl from ab initio calculations Lin L, Ding WJ, Fang WH, Liu RZ
8750 - 8757	Spectral and density functional studies on the absorbance and fluorescence spectra of 2-R-5-phenyl-1,3,4-oxadiazoles and their conjugate acids Gaenko AV, Devarajan A, Trifonov RE, Ostrovskii VA
8758 - 8762	Theoretical study on photophysical and charge transport properties of 1,6-bis(2-hydroxyphenol)pyridylboron bis(4-n-butylphenyl)phenyleneamine compound Yang GC, Liao Y, Su ZM, Zhang HY, Wang Y
8763 - 8776	Reassessment of large dipole moment enhancements in crystals: A detailed experimental and theoretical charge density analysis of 2-methyl-4-nitroaniline Whitten AE, Turner P, Klooster WT, Piltz RO, Spackman MA
8777 - 8785	A new algorithm for molecular fragmentation in quantum chemical calculations Bettens RPA, Lee AM
8786 - 8796	Exploring the ability of frozen-density embedding to model induced circular dichroism Neugebauer J, Baerends EJ
8797 - 8801	Theoretical study of the kinetics of the reactions Se+O-2 -> SeO+O and As+HCl -> AsCl+H Urban DR, Wilcox J
8802 - 8810	Ab initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experiments Marinica DC, Gregoire G, Desfrancois C, Schermann JP, Borgis D, Gaigeot MP
8811 - 8817	Directional dependence of the mean excitation energy and spectral moments of the dipole oscillator strength distribution of glycine and its zwitterion Sauer SPA, Oddershede J, Sabin JR
8818 - 8825	Theoretical study on the structure of the BrO hydrates Galvez O, Zoermer A, Grothe H
8826 - 8831	Role of Mg2+ and Ca2+ in DNA bending: Evidence from an ONIOM-based QM-MM study of a DNA fragment Sundaresan N, Pillai CKS, Suresh CH
8832 - 8839	Determination of the conformation of 2-hydroxy- and 2-aminobenzoic acid dimers using C-13 NMR and density functional theory/natural bond order analysis: The central importance of the carboxylic acid carbon Burnette RR, Weinhold F
8840 - 8856	Predicting the energy of the water exchange reaction and free energy of solvation for the uranyl ion in aqueous solution Gutowski KE, Dixon DA
8857 - 8863	Solvent reorganization entropy of electron transfer in polar solvents Ghorai PK, Matyushov DV
8864 - 8871	Heats of formation and singlet-triplet separations of hydroxymethylene and 1-hydroxyethylidene Matus MH, Nguyen MT, Dixon DA
8872 - 8879	A group electronegativity equalization scheme including external potential effects Leyssens T, Geerlings P, Peeters D
8880 - 8892	Hamiltonian matrix and reduced density matrix construction with nonlinear wave functions Shepard R
8893 - 8900	Theoretical investigation of the mechanisms of reactions of H2CN and H2SiN with NO Chen HL, Wu CW, Ho JJ
8901 - 8911	Gas-phase structures, rotational barriers, and conformational properties of hydroxyl and mercapto derivatives of cyclohexa-2,5-dienone and cyclohexa-2,5-dienthione Torrent-Sucarrat M, Sola M, Toro-Labbe A
8912 - 8924	Geometries, thermodynamic properties and reactions of methylzinc alkoxide clusters studied by density functional theory calculations Steudel R, Steudel Y
8925 - 8932	Computational study of the thermochemistry of organophosphorus(III) compounds Dorofeeva OV, Moiseeva NF
8933 - 8941	Global reaction route mapping on potential energy surfaces of formaldehyde, formic acid, and their metal-substituted analogues Ohno K, Maeda S
8942 - 8951	An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene Hemelsoet K, Moran D, Van Speybroeck V, Waroquier M, Radom L
8952 - 8962	Electronic structure of cobalt carbide, CoC Tzeli D, Mavridis A
8963 - 8969	Effect of conjugation path length on quadratic nonlinear optical properties of monomer and aggregates of zwitterionic merocyanine dyes Ray PC, Bonifassi P, Leszczynski J
8970 - 8978	Comparative study of weak interactions in molecular crystals: H-H bonds vs hydrogen bonds Wolstenholme DJ, Cameron TS
8979 - 8985	Modeling the reduction of hydrogen peroxide by glutathione peroxidase mimics Pearson JK, Boyd RJ
8986 - 9001	Density functional theory (DFT) calculations of the infrared absorption spectra of acetaminophen complexes formed with ethanol and acetone species Danten Y, Tassaing T, Besnard M
9002 - 9010	Atom-bond pairwise additive representation for cation-benzene potential energy surfaces: An ab initio validation study Alberti M, Aguilar A, Lucas JM, Pirani F, Cappelletti D, Coletti C, Re N
9011 - 9013	Stability of high-energy N14H42+ ion and the effects of carbon and halogen substitution Cottrell R, Jones J, Gilchrist A, Shields D, Strout DL
9014 - 9019	Molecular structures of benzoic acid and 2-hydroxybenzoic acid, obtained by gas-phase electron diffraction and theoretical calculations Aarset K, Page EM, Rice DA
9020 - 9024	Double ionization of quaterrylene (C40H20) in water-ice at 20 K with Ly(alpha) (121.6 nm) radiation Gudipati MS, Allamandola LJ