The Journal of Physical Chemistry A v.115 n.13 2011

ISSN 1089-5639

Charge and Temperature Effects on Hydrated Tryptamine Cluster Ions

Amy L. Nicely and James M. Lisy

pp 2669–2678

Ab Initio Molecular Dynamics Study of H₂ Formation Inside POSS Compounds

Takako Kudo, Tetsuya Taketsugu, and Mark S. Gordon

pp 2679–2691

CASSCF and CASPT2 Study on O- and Cl-Loss Predissociation Mechanisms of OClO (A²A₂)

Qingyong Meng and Ming-Bao Huang

pp 2692–2701

Effect of pH on Methylene Blue Transient States and Kinetics and Bacteria Photoinactivation

Jie Chen, Thomas C. Cesario, and Peter M. Rentzepis

pp 2702–2707

Electronic States of F₂CO as Studied by Electron Energy-Loss Spectroscopy and ab Initio Calculations

H. Kato, Y. Nunes, D. Duflot, P. Limo-Vieira, and H. Tanaka

pp 2708–2718

Experimental and Theoretical Studies of the Thermal Behavior of Titanium Dioxide−SnO₂ Based Composites

G. P. Voga, M. G. Coelho, G. M. de Lima, and J. C. Belchior

pp 2719–2726

H Atom Attack on Propene

Claudette M. Rosado-Reyes, Jeffrey A. Manion, and Wing Tsang

pp 2727–2734

S-Oxygenation of Thiocarbamides IV: Kinetics of Oxidation of Tetramethylthiourea by Aqueous Bromine and Acidic Bromate

Risikat O. Ajibola and Reuben H. Simoyi

pp 2735–2744

Isomer Population Analysis of Gaseous Ions From Infrared Multiple Photon Dissociation Kinetics

James S. Prell, Terrence M. Chang, Jeffrey A. Biles, Giel Berden, Jos Oomens, and Evan R. Williams

pp 2745–2751

Raman Optical Activity Spectra and Conformational Elucidation of Chiral Drugs. The Case of the Antiangiogenic Aeroplysinin-1

Beln Nieto-Ortega, Juan Casado, Ewan W. Blanch, Juan T. Lpez Navarrete, Ana R. Quesada, and Francisco J. Ramrez

pp 2752–2755

Atmospheric Chemistry of Dichlorvos

Sara M. Aschmann, Ernesto C. Tuazon, William D. Long, and Roger Atkinson

pp 2756–2764

Theoretical Calculations of Hyperfine Coupling Constants for Muoniated Butyl Radicals

Ya Kun Chen, Donald G. Fleming, and Yan Alexander Wang

pp 2765–2777

Isotope Effects and the Temperature Dependences of the Hyperfine Coupling Constants of Muoniated sec-Butyl Radicals in Condensed Phases

Donald G. Fleming, Michael D. Bridges, and Donald J. Arseneau , Ya Kun Chen and Yan Alexander Wang

pp 2778–2793

A Kinetic Energy Fitting Metric for Resolution of the Identity Second-Order Møller−Plesset Perturbation Theory

Daniel S. Lambrecht, Kai Brandhorst, William H. Miller, C. William McCurdy, and Martin Head-Gordon

pp 2794–2801

An Electronic Structure Perspective of the Promoter Modes in Proton Transfer Reactions

B. Saritha and M. Durga Prasad

pp 2802–2810

Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 1. Accurate Thermochemistry and Barrier Heights

I. M. Alecu and Donald G. Truhlar

pp 2811–2829

Investigation of ¹H NMR Chemical Shifts of Organic Dye with Hydrogen Bonds and Ring Currents

Sung Soo Park, Yong Sun Won, Woojin Lee, and Jae Hong Kim

pp 2830–2836

Thermal Decomposition of 2-Butanol as a Potential Nonfossil Fuel: A Computational Study

Ahmed M El-Nahas, Ahmed H. Mangood, Hikaru Takeuchi, and Tetsuya Taketsugu

pp 2837–2846

Endohedral Beryllium Atoms in Ten-Vertex Germanium Clusters: Effect of a Small Interstitial Atom on the Cluster Geometry

R. B. King, I. Silaghi-Dumitrescu, and M. M. U

pp 2847–2852

Influence of Hybridization and Cooperativity on the Properties of Au-Bonding Interaction: Comparison with Hydrogen Bonds

Qingzhong Li, Hui Li, Ran Li, Bo Jing, Zhenbo Liu, Wenzuo Li, Feng Luan, Jianbo Cheng, Baoan Gong, and Jiazhong Sun

pp 2853–2858

Comparison of Experimental and Computationally Predicted Sulfoxide Bond Dissociation Enthalpies

James Korang, Whitney R. Grither, and Ryan D. McCulla

pp 2859–2865

Calculations on the Structure and Spectral Properties of Cytochrome c₅₅₁Using DFT and ONIOM Methods

V. Rajapandian and V. Subramanian

pp 2866–2876

Reduction of CO₂ on a Tricarbonyl Rhenium(I) Complex: Modeling a Catalytic Cycle

Jay Agarwal, Richard P. Johnson, and Gonghu Li

pp 2877–2881

Pyrolysis Mechanisms of Thiophene and Methylthiophene in Asphaltenes

Xinli Song and Carol A. Parish

pp 2882–2891

A New ab Initio Potential Energy Surface for Studying Vibrational Relaxation in NO(v) + NO Collisions

Pedro Pajn-Surez, Jess Rubayo-Soneira, and Ramn Hernndez-Lamoneda

pp 2892–2899

Calculated Vertical Ionization Energies of the Common α-Amino Acids in the Gas Phase and in Solution

David M. Close

pp 2900–2912