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ACS Publications: High Quality, High Impact

Reporting new theories, methodology and/or important applications in quantum chemistry, molecular dynamics, and statistical mechanics.

Editor-in-Chief: William L. Jorgensen | Editors & Editorial Advisory Board

Volume: 4, 12 issues

ISI Impact Factor: 4.308

Total Citations: 1,526

ACS Division of Computers in Chemistry

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Articles ASAP (As Soon As Publishable)

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The following list of Articles ASAP is limited to the latest 20 articles. Visit the All Articles ASAP page for the complete listing.

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Web Release Date: July 4, 2008

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Accelerating Density Functional Calculations with Graphics Processing Unit
Koji Yasuda
Web Release Date: 04-Jul-2008; (Article) DOI: 10.1021/ct8001046

Abstract Full: HTML / PDF (203K)

Web Release Date: July 3, 2008

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G3//BMK and Its Application to Calculation of Bond Dissociation Enthalpies
Wen-Rui Zheng, Yao Fu, and Qing-Xiang Guo
Web Release Date: 03-Jul-2008; (Article) DOI: 10.1021/ct800070y

Abstract Full: HTML / PDF (118K) Supporting Info

Web Release Date: July 2, 2008

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Mechanism of Coupled Folding and Binding in the siRNA-PAZ Complex
Hai-Feng Chen
Web Release Date: 02-Jul-2008; (Article) DOI: 10.1021/ct800030s

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Anchoring the Absolute Proton Affinity Scale
Gábor Czakó, Edit Mátyus, Andrew C. Simmonett, Attila G. Császár, Henry F. Schaefer III, and Wesley D. Allen
Web Release Date: 02-Jul-2008; (Article) DOI: 10.1021/ct800082r

Abstract Full: HTML / PDF (131K) Supporting Info

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Computational Study of Tungsten(II)-Catalyzed Rearrangements of Norbornadiene
Allan L. L. East, Greg M. Berner, Adam D. Morcom, and Lynn Mihichuk
Web Release Date: 02-Jul-2008; (Article) DOI: 10.1021/ct800088e

Abstract Full: HTML / PDF (943K) Supporting Info

Web Release Date: July 1, 2008

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A Combined QM/MM Poisson−Boltzmann Approach
Seth A. Hayik, Ning Liao, and Kenneth M. Merz Jr.
Web Release Date: 01-Jul-2008; (Article) DOI: 10.1021/ct700245a

Abstract Full: HTML / PDF (193K) Supporting Info

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Multireference Model Chemistries for Thermochemical Kinetics
Oksana Tishchenko, Jingjing Zheng, and Donald G. Truhlar
Web Release Date: 01-Jul-2008; (Article) DOI: 10.1021/ct800077r

Abstract Full: HTML / PDF (148K) Supporting Info

Web Release Date: June 28, 2008

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Re-Evaluation of the Reported Experimental Values of the Heat of Vaporization of N-Methylacetamide
Alexander D. MacKerell Jr., Ji Hyun Shim, and Victor M. Anisimov
Web Release Date: 28-Jun-2008; (Article) DOI: 10.1021/ct8000969

Abstract Full: HTML / PDF (392K)

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Interfacing ab Initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions
Zhenyu Lu and Yingkai Zhang
Web Release Date: 28-Jun-2008; (Article) DOI: 10.1021/ct800116e

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Cyameluric Acid as Anion-π Type Receptor for ClO₄⁻ and NO₃⁻: π-Stacked and Edge-to-Face Structures
Dong Young Kim, N. Jiten Singh, and Kwang S. Kim
Web Release Date: 28-Jun-2008; (Article) DOI: 10.1021/ct8001255

Abstract Full: HTML / PDF (393K) Supporting Info

Web Release Date: June 26, 2008

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Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes
Nisanth N. Nair, Eduard Schreiner, Rodolphe Pollet, Volker Staemmler, and Dominik Marx
Web Release Date: 26-Jun-2008; (Article) DOI: 10.1021/ct800089x

Abstract Full: HTML / PDF (1319K)

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What Electronic Structures and Geometries of Carborane Mono- and ortho-, meta-, and para-Diradicals are Preferred?
Luis Serrano-Andrés, Douglas J. Klein, Paul von Ragué Schleyer, and Josep M. Oliva
Web Release Date: 26-Jun-2008; (Article) DOI: 10.1021/ct800150h

Abstract Full: HTML / PDF (710K) Supporting Info

Web Release Date: June 21, 2008

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A Hamiltonian Replica Exchange Approach and Its Application to the Study of Side-Chain Type and Neighbor Effects on Peptide Backbone Conformations
Chao Xu, Jun Wang, and Haiyan Liu
Web Release Date: 21-Jun-2008; (Article) DOI: 10.1021/ct7003534

Abstract Full: HTML / PDF (338K)

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Photoisomerization Reactions of Cyclopropene and 1,3,3-Trimethylcyclopropene: A Theoretical Study
Ming-Der Su
Web Release Date: 21-Jun-2008; (Article) DOI: 10.1021/ct800078j

Abstract Full: HTML / PDF (348K) Supporting Info

Web Release Date: June 18, 2008

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Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces
Jonas Danielsson and Markus Meuwly
Web Release Date: 18-Jun-2008; (Article) DOI: 10.1021/ct800066q

Abstract Full: HTML / PDF (1128K)

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A Potential Energy Function for Heterogeneous Proton-Wires. Ground and Photoactive States of the Proton-Wire in the Green Fluorescent Protein
Oriol Vendrell, Ricard Gelabert, Miquel Moreno, and José M. Lluch
Web Release Date: 18-Jun-2008; (Article) DOI: 10.1021/ct800075w

Abstract Full: HTML / PDF (277K) Supporting Info

Web Release Date: June 14, 2008

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Electronic Structure Calculation of MgO (001) Surface with Aggregated Oxygen Vacancies
Motoi Tobita and Shirun Ho
Web Release Date: 14-Jun-2008; (Article) DOI: 10.1021/ct700303v

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Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions
T. J. H. Vlugt, E. García-Pérez, D. Dubbeldam, S. Ban, and S. Calero
Web Release Date: 14-Jun-2008; (Article) DOI: 10.1021/ct700342k

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Computational Studies on the Mechanisms and Dynamics of OH Reactions with CHF₂CHFOCF₃ and CHF₂CH₂OCF₃
Lei Yang, Jing-yao Liu, and Ze-sheng Li
Web Release Date: 14-Jun-2008; (Article) DOI: 10.1021/ct800032e

Abstract Full: HTML / PDF (724K) Supporting Info

Web Release Date: June 13, 2008

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Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase
Kathrin H. Hopmann and Fahmi Himo
Web Release Date: 13-Jun-2008; (Article) DOI: 10.1021/ct8000443

Abstract Full: HTML / PDF (2324K)