Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.116, No.47 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (34 articles)

11477 - 11491	Infrared Laser Spectroscopy of Mass-Selected Carbocations Duncan MA
11492 - 11499	Mechanism of Thiolate-Disulfide Exchange: Addition-Elimination or Effectively S(N)2? Effect of a Shallow Intermediate in Gas-Phase Direct Dynamics Simulations Paranjothy M, Siebert MR, Hase WL, Bachrach SM
11500 - 11508	Exploring the Reactions of Fe+ and FeO+ with NO and NO2 Melko JJ, Ard SG, Fournier JA, Shuman NS, Troe J, Viggiano AA
11509 - 11518	Competition Reactions of H2O center dot+ Radical in Concentrated Cl-Aqueous Solutions: Picosecond Pulse Radiolysis Study El Omar AK, Schmidhammer U, Rousseau B, LaVerne J, Mostafavi M
11519 - 11530	Photophysical and DFT Characterization of Novel Pt(II)-Coupled 2,5-Diaryloxazoles for Nonlinear Optical Absorption Kindahl T, Ellingsen PG, Lopes C, Brannlund C, Lindgren M, Eliasson B
11531 - 11535	Optical Characterization of PEG-Supported 7-Hydroxy-4-methyl-coumarin in Distilled Water Solution Carbonaro CM, Ricci PC, Casula MF, Tocco G, Cubeddu M
11536 - 11547	Dynamics of the (MLCT)-M-3 in R(II) Terpyridyl Complexes Probed by Ultrafast Spectroscopy: Evidence of Excited-State Equilibration and Interligand Electron Transfer Hewitt JT, Vallett PJ, Damrauer NH
11548 - 11552	Unravelling the Role of the Central Metal Ion in the Electronic Structure of Tris(8-hydroxyquinoline) Metal Chelates: Photoemission Spectroscopy and Hybrid Functional Calculations Bisti F, Stroppa A, Donarelli M, Anemone G, Perrozzi F, Picozzi S, Ottaviano L
11553 - 11567	H/D Isotopic and Temperature Effects in the Polarized IR Spectra of Hydrogen-Bond Cyclic Trimers in the Crystal Lattices of Acetone Oxime and 3,5-Dimethylpyrazole Flakus HT, Hachula B, Garbacz A
11568 - 11572	Electronic Transition of Palladium Monoboride Ng YW, Pang HF, Qian Y, Cheung ASC
11573 - 11580	Structure of Indole center dot center dot center dot Imidazole Heterodimer in a Supersonic Jet: A Gas Phase Study on the Interaction between the Aromatic Side Chains of Tryptophan and Histidine Residues in Proteins Kumar S, Mukherjee A, Das A
11581 - 11585	UV-Vis Identification and DFT-Assisted Prediction of Structures of Cu(II)-Alkyl Chlorocomplexes Gromov OI, Zubanova EM, Golubeva EN, Plyusnin VF, Zhidomirov GM, Melnikov MY
11586 - 11595	Chlorodifluoroacetyl Isocyanate, ClF2CC(O)NCO: Preparation and Structural and Spectroscopic Studies Ramos LA, Ulic SE, Romano RM, Vishnevskiy YV, Berger RJF, Mitzel NW, Beckers H, Winner H, Tong SR, Ge MF, Della Vedova CO
11596 - 11600	Variable-Temperature Rate Coefficients of Proton-Transfer Equilibrium Reaction C2H4 + H3O+ reversible arrow C2H5+ + H2O Measured with a Coaxial Molecular Beam Radio Frequency Ring Electrode Ion Trap Smith MA, Yuan B, Sanov A
11601 - 11617	Theoretical Study on the Structure and Stabilities of Molecular Clusters of Oxalic Acid with Water Weber KH, Morales FJ, Tao FM
11618 - 11642	Dihydrogen Catalysis: A Degradation Mechanism for N-2-Fixation Intermediates Asatryan R, Bozzelli JW, Ruckenstein E
11643 - 11650	Ab Initio Calculations of the Interaction between CO2 and the Acetate Ion Steckel JA
11651 - 11655	Theoretical Study on the Ground State Structure of Uranofullerene U@C-82 Liu X, Li L, Liu B, Wang DQ, Zhao YL, Gao XF
11656 - 11667	Theoretical Study on the Reaction Mechanisms of CH3O- with O-2(X-3 Sigma(-)(g)) and O-2(a(1)Delta(g)) Lin HX, Liang HL, Chen GH, Gu FL, Liu WG, Ni SF
11668 - 11672	Theoretical Study of the Binding of Silane (SiH4) with Borane (BH3), Diborane (B2H6), and Boron Trichloride (BCl3): The Role of Core-Electron Correlation Xu P, Gordon MS, Nguyen B
11673 - 11684	Structural and Magnetic Properties of Small 4d Transition Metal Clusters: Role of Spin-Orbit Coupling Yuan HK, Chen H, Kuang AL, Wu B, Wang JZ
11685 - 11693	Characterization of the Dispersion Interactions and an ab Initio Study of van der Waals Potential Energy Parameters for Coinage Metal Clusters Hatz R, Korpinen M, Hanninen V, Halonen L
11694 - 11701	Solvent Effect on the Potential Energy Surfaces for the One-Electron Reduction of CF3X (X = Cl, Br, I) Molecules: A DFT PCM Study Ignaczak A
11702 - 11708	Solvent Polarity-Induced Conformational Unlocking of Asparagine Selvaraj ARK, Murugan NA, Agren H
11709 - 11717	Reactive Sites for Chiral Selective Growth of Single-Walled Carbon Nanotubes: A DFT Study of Ni-55-C-n Complexes Wang Q, Wang H, Wei L, Yang SW, Chen Y
11718 - 11730	Validity and Limitations of the Bridged Annulene Model for Porphyrins Aihara J, Nakagami Y, Sekine R, Makino M
11731 - 11735	DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses Albuquerque AR, Garzim ML, dos Santos IMG, Longo V, Longo E, Sambrano JR
11736 - 11744	Theoretical Study on CuCl-Catalyzed Coupling of Thiol Esters with Organostannane Liu LJ, Sun J, Liu YX, Li P, Bi SW
11745 - 11752	Theoretical Investigations on Decomposition of HCOOH Catalyzed by Pd-7 Cluster Li SJ, Zhou X, Tian WQ
11753 - 11762	Structure and Bonding Analysis of the Cationic Electrophilic Phosphinidene Complexes of Iron, Ruthenium, and Osmium [(eta(5)-C5Me5)(CO)(2)M{(PNPr2)-Pr-i}](+), [(eta(5)-C5H5)(CO)(2)M{PNR2}](+) (R = Me, Pr-i), and [(eta(5)-C5H5)(PMe3)(2)M{PNMe2}](+) (M = Fe, Ru, Os) Pandey KK, Tiwari P, Patidar P
11763 - 11767	Force Field for Monovalent, Divalent, and Trivalent Cations Developed under the Solvent Boundary Potential Won Y
11768 - 11775	High-Level ab Initio Enthalpies of Formation of 2,5-Dimethylfuran, 2-Methylfuran, and Furan Feller D, Simmie JM
11776 - 11780	Nucleus-Independent Chemical Shifts and Aromaticity in Hexanuclear Cluster Complexes [Mo6X8](n-) (X = S, Se, and Te; n=0 and 4) of Chevrel Phases Kozlova SG, Ryzhikov MR, Gabuda SP, Fedorov VE
11781 - 11781	Calculation of the Positron Annihilation Rate in PsH with the Positronic Extension of the Explicitly Correlated Nuclear-Electronic Orbital Method (vol 113, pg 4004, 2009) Pak MV, Chakraborty A, Hammes-Schiffer S