Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.113, No.19 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (42 articles)

5485 - 5488	Intermolecular Interaction-Controlled Tuning of the Two-Photon Absorption of Fullerene Bound in a Buckycatcher Chakrabarti S, Ruud K
5489 - 5495	Benign Decay vs. Photolysis in the Photophysics and Photochemistry of 5-Bromouracil. A Computational Study Kobylecka M, Migani A, Asturiol D, Rak J, Blancafort L
5496 - 5505	On the Unusual Properties of Halogen Bonds: A Detailed ab Initio Study of X-2-(H2O)(1-5) clusters (X = Cl and Br) Bernal-Uruchurtu MI, Hernandez-Lamoneda R, Janda KC
5506 - 5511	First-Principles Study of the Electronic Structure and Cluster Formation in Expanded Liquid Boron Hayami W
5512 - 5518	Gas-Phase Kinetics of Chlorosilylene Reactions. I. ClSiH + Me3SiH: Absolute Rate Measurements and Theoretical Calculations for Prototype Si-H Insertion Reactions Becerra R, Boganov SE, Egorov MP, Faustov VI, Krylova IV, Nefedov OM, Promyslov VM, Walsh R
5519 - 5530	Infrared Multiple Photon Dissociation Spectroscopy of Cationized Asparagine: Effects of Metal Cation Size on Gas-Phase Conformation Heaton AL, Bowman VN, Oomens J, Steill JD, Armentrout PB
5531 - 5539	Photophysics and Photochemistry of an Asymmetrically Substituted Diazene: A Suitable Cage Effect Probe Hoijemberg PA, Zerbs J, Reichardt C, Schwarzer D, Chesta CA, Schroeder J, Aramendia PF
5540 - 5549	Kinetics and Mechanism of the Oxidation of Methylene Violet by Bromate at Acidic pH and the Dual Role of Bromide Ion Jonnalagadda SB, Shezi MN
5550 - 5553	The Photochromism and Fluorescence of Diarylethenes with a Imidazole Bridge Unit: A Strategy for the Design of Turn-on Fluorescent Diarylethene System Liu HH, Chen Y
5554 - 5566	Triplet-State Investigations of Fluorescent Dyes at Dielectric Interfaces Using Total Internal Reflection Fluorescence Correlation Spectroscopy Blom H, Chmyrov A, Hassler K, Davis LM, Widengren J
5567 - 5576	Photoelectron Spectroscopy of Cold Hydrated Sulfate Clusters, SO42-(H2O)(n) (n=4-7): Temperature-Dependent Isomer Populations Wang XB, Sergeeva AP, Yang J, Xing XP, Boldyrev AI, Wang LS
5577 - 5584	Electron Transfer within Charge-Localized Arylhydrazine-Centered Mixed Valence Radical Cations Having Larger Bridges Nelsen SF, Schultz KP
5585 - 5593	Synthesis and Photophysical Properties of Donor- and Acceptor-Substituted 1,7-Bis(arylalkynyl)perylene-3,4:9,10-bis(dicarboximide)s An ZS, Odom SA, Kelley RF, Huang C, Zhang X, Barlow S, Padilha LA, Fu J, Webster S, Hagan DJ, Van Stryland EW, Wasielewski SMR, Marder SR
5594 - 5597	Control of Two-Photon Absorption in Organic Compounds by Pulse Shaping: Spectral Dependence Silva DL, Misoguti L, Mendonca CR
5598 - 5601	Intrinsic Electronic Transitions of the Absorption Spectrum of (OPy)(2)Ti(TAP)(2): Implications Toward Photostructural Modifications De Silva CR, Musgraves JD, Schneider Z, Potter BG, Boyle TJ, Simmons-Potter K, Corrales LR
5602 - 5611	Reactions of Atomic Cations with Methane: Gas Phase Room-Temperature Kinetics and Periodicities in Reactivity Shayesteh A, Lavrov VV, Koyanagi GK, Bohme DK
5612 - 5619	Collisional Energy Transfer in Unimolecular Reactions: Direct Classical Trajectories for CH4 reversible arrow CH3 + H in Helium Jasper AW, Miller JA
5620 - 5624	Reactions of Rhodium and Ruthenium Atoms with Nitrous Oxide: A Combined Matrix Infrared Spectroscopic and Theoretical Study Jiang L, Xu QA
5625 - 5632	Pronounced Cluster-Size Effects: Gas-Phase Reactivity of Bare Vanadium Cluster Cations V-n(+) (n=1-7) Toward Methanol Feyel S, Schroder D, Schwarz H
5633 - 5643	O-H center dot center dot center dot O versus O-H center dot center dot center dot S Hydrogen Bonding I: Experimental and Computational Studies on the p-Cresol center dot H2O and p-Cresol center dot H2S Complexes Biswal HS, Shirhatti PR, Wategaonkar S
5644 - 5648	High-Frequency Oscillations in the Belousov-Zhabotinsky Reaction Bansagi T, Leda M, Toiya M, Zhabotinsky AM, Epstein IR
5649 - 5656	Rate Constants for the Gas-Phase Reactions of NO3 Radicals and O-3 with C-6-C-14 1-Alkenes and 2-Methyl-1-alkenes at 296 +/- 2 K Mason SA, Arey J, Atkinson R
5657 - 5670	DFT/TDDFT Exploration of the Potential Energy Surfaces of the Ground State and Excited States of Fe-2(S2C3H6)(CO)(6): A Simple Functional Model of the [FeFe] Hydrogenase Active Site Bertini L, Greco C, De Gioia L, Fantucci P
5671 - 5676	Probing Ligand Effects on the Redox Energies of [4Fe-4S] Clusters Using Broken-Symmetry Density Functional Theory Niu SQ, Ichiye T
5677 - 5684	Nature of PO Bonds in Phosphates Gamoke B, Neff D, Simons J
5685 - 5690	Density Functional Characterization of Adsorption and Decomposition of 1-Propanethiol on the Ga-Rich GaAs (001) Surface Tang SB, Cao ZX
5691 - 5699	Modeling K+ and Ag+ Complexation by Thiacalix[4]arene Amides Using DFT: The Role of Intramolecular Hydrogen Bonding Shamova LI, Shamov GA, Antipin IS, Konovalov AI
5700 - 5709	Aspects of Structure and Bonding in Copper-Amino Acid Complexes Revealed by Single-Crystal EPR/ENDOR Spectroscopy and Density Functional Calculations Colaneri MJ, Vitali J, Peisach J
5710 - 5717	Cleavage of [4Fe-4S]-Type Clusters: Breaking the Symmetry Niu SQ, Ichiye T
5718 - 5722	DFT Study on the Molecular Mechanism of the [4+2] Cycloaddition between Thiobenzophenone and Arylalkenes via Radical Cations Domingo LR, Perez-Ruiz R, Arguello JE, Miranda MA
5723 - 5735	Neutron Powder Diffraction and Molecular Simulation Study of the Structural Evolution of Ammonia Borane from 15 to 340 K Hess NJ, Schenter GK, Hartman MR, Daemen LL, Proffen T, Kathmann SM, Mundy CJ, Hartl M, Heldebrant DJ, Stowe AC, Autrey T
5736 - 5742	Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study Feyer V, Plekan O, Richter R, Coreno M, Vall-Ilosera G, Prince KC, Trofimov AB, Zaytseva IL, Moskovskaya TE, Gromov EV, Schirmer J
5743 - 5753	Insights Into Metal-pi Arene Interactions of the Highly Lewis Acidic Rh-2(4+) Core with a Broad Set of pi-Ligands: From Ethylene to Corannulene and C-60-Fullerene Rogachev AY, Petrukhina MA
5754 - 5762	Intermolecular Ab Initio Potential and Spectroscopy of the Ground State of HeI2 Complex Revisited Garcia-Gutierrez L, Delgado-Tellez L, Valdes A, Prosmiti R, Villarreal P, Delgado-Barrio G
5763 - 5768	Evolution of the Triplet Excited State in Pt-II Perylenediimides Danilov EO, Rachford AA, Goeb S, Castellano FN
5769 - 5772	On the Role of Short and Strong Hydrogen Bonds on the Mechanism of Action of a Model Chymotrypsine Active Site Mino G, Contreras R
5773 - 5779	Domain Averaged Fermi Hole Analysis for Open-Shell Systems Ponec R, Feixas F
5780 - 5785	Modeling the Oxidation of Ebselen and Other Organoselenium Compounds Using Explicit Solvent Networks Bayse CA, Antony S
5786 - 5799	Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone Zhao Y, Tishchenko O, Gour JR, Li W, Lutz JJ, Piecuch P, Truhlar DG
5800 - 5805	Interrelations between the Mesomeric and Electronegativity Effects in Para-Substituted Derivatives of Phenol/Phenolate and Aniline/Anilide H-Bonded Complexes: A DFT-Based Computational Study Szatylowicz H, Krygowski TM, Jezierska A, Panek JJ
5806 - 5812	Consistent van der Waals Radii for the Whole Main Group Mantina M, Chamberlin AC, Valero R, Cramer CJ, Truhlar DG
5813 - 5813	Computational Prediction of Antibody Binding Sites on Tetracycline Antibiotics: Electrostatic Potentials and Average Local Ionization Energies on Molecular Surfaces (vol 113A, pg 756, 2009) Kulshrestha P, Sukumar N, Murray JS, Giese RF, Wood TD