Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.112, No.40 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (54 articles)

9615 - 9618	The A and B terms of magnetic circular dichroism revisited Solheim H, Ruud K, Coriani S, Norman P
9619 - 9622	A brief computational study of decamethyldizincocene formation via diethylzinc and decamethylzincocene Hepperle SS, Wang YA
9623 - 9627	ClClO2 is the most stable isomer of Cl2O2. Accurate coupled cluster energetics and electronic spectra of Cl2O2 isomers Matus MH, Nguyen MT, Dixon DA, Peterson KA, Francisco JS
9628 - 9649	Nanojets, electrospray, and ion field evaporation: Molecular dynamics simulations and laboratory experiments Luedtke WD, Landman U, Chiu YH, Levandier DJ, Dressler RA, Sok S, Gordon MS
9650 - 9656	On-the-fly, electric-field-driven, coupled electron-nuclear dynamics Jones GA, Acocella A, Zerbetto F
9657 - 9664	NMR studies on effects of temperature, pressure, and fluorination on structures and dynamics of alcohols in liquid and supercritical states Tsukahara T, Harada M, Tomiyasu H, Ikeda Y
9665 - 9674	Intramolecular charge-transfer dynamics in covalently linked perylene-dimethylaniline and cyanoperylene-dimethylaniline Banerji N, Angulo G, Barabanov I, Vauthey E
9675 - 9683	Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution Kina D, Nakayama A, Noro T, Taketsugu T, Gordon MS
9684 - 9691	Spectroscopic characterization of phenazinium dye aggregates in water and acetonitrile media: Effect of methyl substitution on the aggregation phenomenon Sarkar D, Das P, Girigoswami A, Chattopadhyay N
9692 - 9701	Molecular engineering of torsional potentials in fluorogenic dyes via electronic substituent effects Ediz V, Lee JL, Armitage BA, Yaron D
9702 - 9707	Water complexes of styrene and 4-fluorostyrene: A combined electronic, vibrational spectroscopic and ab-initio investigation Singh PC, Maity S, Patwari GN
9708 - 9715	The selectivity of charged phenyl radicals in hydrogen atom abstraction reactions with isopropanol Jing L, Guler LP, Pates G, Kenttamaa HI
9716 - 9722	High-resolution Raman spectroscopy study of phonon modes in LiBH4 and LiBD4 Racu AM, Schoenes J, Lodziana Z, Borgschulte A, Zuttel A
9723 - 9730	Ion chemistry of 1H-1,2,3-triazole. 2. Photoelectron spectrum of the iminodiazomethyl anion and collision induced dissociation of the 1,2,3-triazolide ion Ichino T, Kato S, Wren SW, Bierbaum VM, Lineberger WC
9731 - 9741	Chiral recognition between alpha-hydroxylesters: A double-resonance IR/UV study of the complexes of methyl mandelate with methyl glycolate and methyl lactate Le Barbu-Debus K, Broquier M, Mahjoub A, Zehnacker-Rentien A
9742 - 9750	Reaction of iminopropadienones with amines - Formation of zwitterionic intermediates, ketenes, and ketenimines Veedu RN, Kokas OJ, Couturier-Tamburelli I, Koch R, Aycard JP, Borget F, Wentrup C
9751 - 9757	Time-resolved detection of the CF3 photofragment using chirped QCL radiation Hancock G, Horrocks SJ, Ritchie GAD, van Helden JH, Walker RJ
9758 - 9762	Matrix infrared spectra and density functional calculations of TiO3 and TiO5 in solid argon Gong Y, Zhou MF
9763 - 9766	Direct observation of OH radicals ejected from water ice surface in the photoirradiation of nitrate adsorbed on ice at 100 K Yabushita A, Iida D, Hama T, Kawasaki M
9767 - 9770	Arginine zwitterion is more stable than the canonical form when solvated by a water molecule Im S, Jang SW, Lee S, Lee Y, Kim B
9771 - 9783	Dipole orientation and surface cluster size effects on chemisorption-induced magnetism: A DFT study of the interaction of gold-thiopolypeptide Puerta L, Franco HJ, Murgich J, Gonzalez C, Simon-Manso Y, Mujica V
9784 - 9795	Prediction of molecular properties including symmetry from quantum-based molecular structural formulas, VIF Alia JD, Vlaisavljevich B, Abbot M, Warneke H, Mastin T
9796 - 9800	Color-tuning mechanism in firefly luminescence: Theoretical studies on fluorescence of oxyluciferin in aqueous solution using time dependent density functional theory Li ZW, Ren AM, Guo JF, Yang TX, Goddard JD, Feng JK
9801 - 9806	Temperature-dependent single-crystal neutron diffraction study of the strong OHN hydrogen bond in pyridinium 2,4-dinitrobenzoate Majerz I, Gutmann MJ
9807 - 9813	An ab initio quantum chemical investigation of Ca-43 NMR interaction parameters for the Ca2+ sites in organic complexes and in metalloproteins Wong A, Laurencin D, Wu G, Dupree R, Smith ME
9814 - 9828	Direct space decomposition of ELI-D: Interplay of charge density and pair-volume function for different bonding situations Wagner FR, Kohout M, Grin Y
9829 - 9834	Toward a better understanding of the regioselectivity of the AI(III) -Protocatechuic acid complexation reaction Andre E, Lapouge C, Cornard JP
9835 - 9844	Performance of numerical basis set DFT for aluminum clusters Henry DJ, Varano A, Yarovsky I
9845 - 9853	Water cluster anions studied by the long-range corrected density functional theory Yagi K, Okano Y, Sato T, Kawashima Y, Tsuneda T, Hirao K
9854 - 9867	Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model Jiang N, Ma J
9868 - 9885	Curl condition for a four-state Born-Oppenheimer system employing the Mathieu equation Sarkar B, Adhikari S
9886 - 9894	Application of the ONIOM-molecular dynamics method to the organometallic reaction Cis-(H)(2)Pt(PR3)(2) -> H-2+Pt(PR3)(2) (R = H, Me, Ph, and t-Bu). An insight into the dynamical environmental effects Matsubara T
9895 - 9905	H-bonded complexes of aniline with HF/F- and anilide with HF in terms of symmetry-adapted perturbation, atoms in molecules, and natural bond orbitals theories Szatylowicz H, Krygowski TM, Panek JJ, Jezierska A
9906 - 9910	Tetradehydroadamantane-1,3,5,7-di- and tetracations and their helium and hydride inclusion complexes: Spherical aromaticity and evidence for a bonding interaction between carbon and helium Bucher G, Kohler F, Herges R
9911 - 9918	Binding energies and F-19 nuclear magnetic deshielding in paramagnetic halogen-bonded complexes of TEMPO with haloperfluorocarbons Cavallotti C, Metrangolo P, Meyer F, Recupero F, Resnati G
9919 - 9923	Theoretical study on the considerable second-order nonlinear optical properties of naphthylimido-substituted hexamolybdates Yan LK, Jin MS, Zhuang J, Liu CG, Su ZM, Sun CC
9924 - 9935	From stochastic pulse optimization to a stereoselective laser pulse sequence: Simulation of a chiroptical molecular switch mounted on adamantane Kroner D, Klaumunzer B, Klamroth T
9936 - 9945	Structure and bonding in binuclear metal carbonyls from the analysis of domain averaged Fermi holes. 2. Fe-2(CO)(8)(2-) and Fe-2(CO)(8) Ponec R, Lendvay G, Sundberg MR
9946 - 9954	Reactions of diborane with ammonia and ammonia borane: Catalytic effects for multiple pathways for hydrogen release Nguyen VS, Matus MH, Nguyen MT, Dixon DA
9955 - 9964	Atypical quantum confinement effect in silicon nanowires Sorokin PB, Avramov PV, Chernozatonskii LA, Fedorov DG, Ovchinnikov SG
9965 - 9969	Effect of hyperconjugation on ionization energies of hydroxyalkyl radicals Karpichev B, Reisler H, Krylov AI, Diri K
9970 - 9977	Impact of Lewis acids on Diels-Alder reaction reactivity: A conceptual density functional theory study Xia Y, Yin DL, Rong CY, Xu Q, Yin DH, Liu SB
9978 - 9982	Thermochemistry of the gaseous vanadium chlorides VCl, VCl2, VCl3, and VCl4 Hildenbrand DL, Lau KH, Perez-Mariano J, Sanjurjo A
9983 - 9992	On the electronically excited states of uracil Epifanovsky E, Kowalski K, Fan PD, Valiev M, Matsika S, Krylov AI
9993 - 10005	Toward an accurate and efficient theory of physisorption. I. Development of an augmented density-functional theory model Murdachaew G, de Gironcoli S, Scoles G
10006 - 10016	Vibrational anharmonicity and harmonic force fields for dichloromethane from quantum-chemical calculations McKean DC, Craig NC, Law MM
10017 - 10022	Similarity based on atomic electrostatic potential in heterocyclic molecules: Acidity of tetrazoles Sadlej-Sosnowska N, Murlowska K
10023 - 10028	Determination of energies and electronic densities of functional groups according to partitionings in the physical space Alcoba DR, Ona O, Torre A, Lain L, Bochicchio RC
10029 - 10039	Energetics of the O-H bond and of intramolecular hydrogen bonding in HOC6H4C(O)Y (Y = h, CH3, CH2CH=CH2, C=CH, CH2F, NH2, NHCH3, NO2, OH, OCH3, OCN, CN, F, Cl, SH, and SCH3) compounds Bernardes CES, da Piedade MEM
10040 - 10045	Molecular structures of 3-hydroxybenzoic acid and 4-hydroxybenzoic acid, obtained by gas-phase electron diffraction and theoretical calculations Aarset K, Page EM, Rice DA
10046 - 10052	Molecular structure of phthalocyaninatotin(II) studied by gas-phase electron diffraction and high-level quantum chemical calculations Strenalyuk T, Samdal S, Volden HV
10053 - 10058	Calorimetric and computational thermochemical study of 3,3-tetramethyleneglutaric acid, 3,3-tetramethyleneglutaric anhydride, and 3,3-tetramethyleneglutarimide Matos MAR, Miranda MS, Fonseca DAP, Morais VMF, Liebman JF
10059 - 10063	Ring strain in [n]ladderanes Novak I
10064 - 10070	A quantum mechanical study of the abstraction reactions of fused bicyclic dimetallenes Hsiao J, Su MD