The Journal of Physical Chemistry A: Volume 112, Issue 10 (ACS Publications)

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Journal Cover

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March 13, 2008

Volume 112, Issue 10

Pages 1965-2130

About the Cover: Spin density of the spheroidene molecule obtained by the diffusion Monte Carlo method. Figure created by Cristina Siegerist, Alán Aspuru-Guzik, Romelia Salomon-Ferrer, Brian Austin, and W. A. Lester, Jr., for the Department of Energy's Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program.

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William A. Lester, Jr., Festschrift
Guest Editors: Alan Aspuru-Guzik and John A. W. Harkless

Introduction to the William A. Lester, Jr., Festschrift

pp 1965–1966

Publication Date (Web): March 06, 2008 (Article)

DOI: 10.1021/jp801183j

Autobiography of William A. Lester, Jr.

William A. Lester, Jr.

pp 1967–1969

Publication Date (Web): March 06, 2008 (Article)

DOI: 10.1021/jp711904x

Curriculum Vitae of William A. Lester, Jr.

pp 1970–1971

Publication Date (Web): March 06, 2008 (Article)

DOI: 10.1021/jp711910c

Graduate Students, Postdoctoral Associates and Collaborators of William A. Lester, Jr.

p 1972

Publication Date (Web): March 06, 2008 ()

DOI: 10.1021/jp711909a

List of Awards for William A. Lester, Jr.

p 1973

Publication Date (Web): March 06, 2008 (Article)

DOI: 10.1021/jp7119119

Publications of William A. Lester, Jr.

pp 1974–1980

Publication Date (Web): March 06, 2008 (Article)

DOI: 10.1021/jp7119125

ARTICLES

Proton Affinity of Methyl Peroxynitrate

Rose M. Ravelo and Joseph S. Francisco

pp 1981–1985

Publication Date (Web): December 13, 2007 (Article)

DOI: 10.1021/jp0744578

Abstract | Supporting Info

Ab Initio Fragment Molecular Orbital Study of Molecular Interactions between Liganded Retinoid X Receptor and Its Coactivator; Part II: Influence of Mutations in Transcriptional Activation Function 2 Activating Domain Core on the Molecular Interactions

Mika Ito, Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, and Shigenori Tanaka

pp 1986–1998

Publication Date (Web): November 17, 2007 (Article)

DOI: 10.1021/jp075430r

Abstract | Supporting Info

Near-Threshold Electron Attachment as Regge Resonances: Cross Sections for K, Rb, and Cs Atoms

Alfred Z. Msezane, Zineb Felfli, and Dmitri Sokolovski

pp 1999–2006

Publication Date (Web): November 30, 2007 (Article)

DOI: 10.1021/jp075416e

Use of Virtual Screening, Flexible Docking, and Molecular Interaction Fields To Design Novel HMG-CoA Reductase Inhibitors for the Treatment of Hypercholesterolemia

Vinicius B. da Silva, Carlton A. Taft, and Carlos H. T. P. Silva

pp 2007–2011

Publication Date (Web): November 29, 2007 (Article)

DOI: 10.1021/jp075502e

Gamma Distribution Model To Provide a Direct Assessment of the Overall Quality of Quantum Monte Carlo-Generated Electron Distributions

Braden Coles, Paul Vrbik, Robert D. Giacometti, and Stuart M. Rothstein

pp 2012–2017

Publication Date (Web): February 06, 2008 (Article)

DOI: 10.1021/jp075790e

Oligothiophene Dendrimers as New Building Blocks for Optical Applications

Guda Ramakrishna, Ajit Bhaskar, Peter Bauerle, and Theodore Goodson III

pp 2018–2026

Publication Date (Web): November 29, 2007 (Article)

DOI: 10.1021/jp076048h

Abstract | Supporting Info

Addition/Correction

Reaction Rates and Dissolution Mechanisms of Quartz as a Function of pH

Shikha Nangia and Barbara J. Garrison

pp 2027–2033

Publication Date (Web): January 23, 2008 (Article)

DOI: 10.1021/jp076243w

Chromium Aromatic Hydrocarbon Sandwich Molecules and the Eighteen-Electron Rule

Michael R. Philpott and Yoshiyuki Kawazoe

pp 2034–2042

Publication Date (Web): January 23, 2008 (Article)

DOI: 10.1021/jp076251c

Conductance of a Cobalt(II) Terpyridine Complex Based Molecular Transistor: A Computational Analysis

Trilisa M. Perrine and Barry D. Dunietz

pp 2043–2048

Publication Date (Web): November 29, 2007 (Article)

DOI: 10.1021/jp076313z

Abstract | Supporting Info

Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units

Leslie Vogt, Roberto Olivares-Amaya, Sean Kermes, Yihan Shao, Carlos Amador-Bedolla, and Alán Aspuru-Guzik

pp 2049–2057

Publication Date (Web): January 30, 2008 (Article)

DOI: 10.1021/jp0776762

Characterizing Excited States of CH₅⁺ with Diffusion Monte Carlo

Charlotte E. Hinkle and Anne B. McCoy

pp 2058–2064

Publication Date (Web): February 06, 2008 (Article)

DOI: 10.1021/jp709828v

Isomer Energy Differences for the C₄H₃ and C₄H₅ Isomers Using Diffusion Monte Carlo

Dominik Domin, William A. Lester, Jr., Russell Whitesides, and Michael Frenklach

pp 2065–2068

Publication Date (Web): January 18, 2008 (Article)

DOI: 10.1021/jp709940s

Simple STM Tip Functionalization for Rapid DNA Sequencing: An Ab Initio Green's Function Study

Ilya Yanov, J. J. Palacios, and Glake Hill

pp 2069–2073

Publication Date (Web): January 31, 2008 (Article)

DOI: 10.1021/jp710956s

Quantum Monte Carlo for 3d Transition-Metal Atoms

A. SarsaE. Buendía, F. J. Gálvez, and P. Maldonado

pp 2074–2076

Publication Date (Web): January 26, 2008 (Article)

DOI: 10.1021/jp0776107

Theoretical Studies on the Mechanism of C−P Bond Cleavage of a Model α-Aminophosphonate in Acidic Condition

Marek Doskocz, Szczepan Roszak, D. Majumdar, Jacek Doskocz, Roman Gancarz, and Jerzy Leszczynski

pp 2077–2081

Publication Date (Web): November 15, 2007 (Article)

DOI: 10.1021/jp0762370

Abstract | Supporting Info

Heats of Formation of Triplet Ethylene, Ethylidene, and Acetylene

Minh Tho Nguyen, Myrna H. Matus, William A. Lester, Jr., and David A. Dixon

pp 2082–2087

Publication Date (Web): November 30, 2007 (Article)

DOI: 10.1021/jp074769a

Abstract | Supporting Info

Bond Dissocation and Conformational Energetics of Tetrasulfur: A Quantum Monte Carlo Study

John A. W. Harkless and Joseph S. Francisco

pp 2088–2092

Publication Date (Web): January 25, 2008 (Article)

DOI: 10.1021/jp076376h

Trajectory Surface Hopping Study of the O(³P) + Ethylene Reaction Dynamics

Wenfang Hu, György Lendvay, Biswajit Maiti, and George C. Schatz

pp 2093–2103

Publication Date (Web): December 19, 2007 (Article)

DOI: 10.1021/jp076716z

Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions: Worldwide Distributed Quantum Monte Carlo Calculations

Martin Korth, Arne Lüchow, and Stefan Grimme

pp 2104–2109

Publication Date (Web): January 18, 2008 (Article)

DOI: 10.1021/jp077592t

A Study of the Effect of Attenuation Curvature on Molecular Correlation Energies by Introducing an Explicit Cutoff Radius into Two-Electron Integrals

Anthony D. Dutoi and Martin Head-Gordon

pp 2110–2119

Publication Date (Web): February 09, 2008 (Article)

DOI: 10.1021/jp0775956

Conformations of Allyl Amine: Theory vs Experiment

Boris Galabov, Sunghwan Kim, Yaoming Xie, Henry F. Schaefer III, Matthew L. Leininger, and James R. Durig

pp 2120–2124

Publication Date (Web): February 02, 2008 (Article)

DOI: 10.1021/jp710585q

Graphene Layer Growth Chemistry: Five- and Six-Member Ring Flip Reaction

Russell Whitesides, Dominik Domin, Romelia Salomón-Ferrer, William A. Lester, Jr., and Michael Frenklach

pp 2125–2130

Publication Date (Web): December 18, 2007 (Article)

DOI: 10.1021/jp075785a

Abstract | Supporting Info

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