Journal of Chemical Theory and Computation (ACS Publications)

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functional Theory with Single- and Multireference Correlation Consistent Composite Approaches

A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems

An Improved Reaction Coordinate for Nucleic Acid Base Flipping Studies

Hydrogen Interaction in Ti-Doped LiBH₄ for Hydrogen Storage: A Density Functional Analysis

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

Co-Editors: William L. Jorgensen and Gustavo E. Scuseria
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Just Accepted manuscripts are peer-reviewed and accepted for publication. They are posted online prior to technical editing, formatting for publication and author proofing.

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Articles ASAP (As Soon As Publishable)

ASAP articles are edited and published online ahead of print.

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A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

Lars Goerigk and Stefan Grimme

J. Chem. Theory Comput., Articles ASAP (As Soon As Publishable)

Publication Date (Web): November 19, 2009 (Article)

DOI: 10.1021/ct900489g

Abstract | Supporting Info

Using Molecular Similarity to Develop Reliable Models of Chemical Reactions in Complex Environments

Volkan Ediz, Anthony C. Monda, Robert P. Brown and David J. Yaron

J. Chem. Theory Comput., Articles ASAP (As Soon As Publishable)

Publication Date (Web): November 19, 2009 (Article)

DOI: 10.1021/ct9004195

Abstract | Supporting Info

New Formulation and Implementation of Vibrational Self-Consistent Field Theory

Mikkel B. Hansen, Manuel Sparta, Peter Seidler, Daniele Toffoli and Ove Christiansen

J. Chem. Theory Comput., Articles ASAP (As Soon As Publishable)

Publication Date (Web): November 13, 2009 (Article)

DOI: 10.1021/ct9004454

Abstract | Supporting Info

Performance of Nonlinear Finite-Difference Poisson−Boltzmann Solvers

Qin Cai, Meng-Juei Hsieh, Jun Wang and Ray Luo

J. Chem. Theory Comput., Articles ASAP (As Soon As Publishable)

Publication Date (Web): November 12, 2009 (Article)

Abstract

Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions

Rub

n Meana-Pa

eda, Donald G. Truhlar and Antonio Fern

ndez-Ramos

J. Chem. Theory Comput., Articles ASAP (As Soon As Publishable)

Publication Date (Web): November 11, 2009 (Article)

DOI: 10.1021/ct900420e

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Current Issue

The latest published issue of Journal of Chemical Theory and Computation.

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Efficient Approach to Reactive Molecular Dynamics with Accurate Forces

Masahiro Higashi and Donald G. Truhlar

J. Chem. Theory Comput., 2009, 5 (11), pp 2925–2929

Publication Date (Web): October 16, 2009 (Letter)

DOI: 10.1021/ct900301d

Abstract

Dispersion Corrected Atom-Centered Potentials for Phosphorus

Michele Cascella, I-Chun Lin, Ivano Tavernelli and Ursula Rothlisberger

J. Chem. Theory Comput., 2009, 5 (11), pp 2930–2934

Publication Date (Web): October 27, 2009 (Letter)

DOI: 10.1021/ct9003756

Abstract | Supporting Info

Polarizable Simulations with Second-Order Interaction Model—Force Field and Software for Fast Polarizable Calculations: Parameters for Small Model Systems and Free Energy Calculations

George A. Kaminski, Sergei Y. Ponomarev and Aibing B. Liu

J. Chem. Theory Comput., 2009, 5 (11), pp 2935–2943

Publication Date (Web): October 5, 2009 (Article)

DOI: 10.1021/ct900409p

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On the Gas-Phase Electronic Chemical Potential of Anions

Claudio P

rez-M

ndez, P. Fuentealba and Renato Contreras

J. Chem. Theory Comput., 2009, 5 (11), pp 2944–2949

Publication Date (Web): October 2, 2009 (Article)

DOI: 10.1021/ct900164a

Abstract

Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory

Stephan N. Steinmann, G

bor Csonka and Cl

mence Corminboeuf

J. Chem. Theory Comput., 2009, 5 (11), pp 2950–2958

Publication Date (Web): September 29, 2009 (Article)

DOI: 10.1021/ct9002509

Abstract | Supporting Info

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Most Read Articles

Most Read articles are updated on a monthly basis and available as 1 month and 12 month lists. Below is a Top 5 excerpt from the 1 month list.

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Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

John P. Perdew, Adrienn Ruzsinszky, Lucian A. Constantin, Jianwei Sun and G

bor I. Csonka

J. Chem. Theory Comput., 2009, 5 (4), pp 902–908

Publication Date (Web): March 2, 2009 (Article)

DOI: 10.1021/ct800531s

Abstract

“Mindless” DFT Benchmarking

Martin Korth and Stefan Grimme

J. Chem. Theory Comput., 2009, 5 (4), pp 993–1003

Publication Date (Web): March 4, 2009 (Article)

DOI: 10.1021/ct800511q

Abstract | Supporting Info

GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Berk HessCarsten KutznerDavid van der SpoelErik Lindahl

J. Chem. Theory Comput., 2008, 4 (3), pp 435–447

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

DOI: 10.1021/ct700301q

Abstract

Theoretical Determination of the Dissociation Energy of Molecular Hydrogen

Konrad Piszczatowski, Grzegorz Łach, Michal Przybytek, Jacek Komasa, Krzysztof Pachucki and Bogumil Jeziorski

J. Chem. Theory Comput., 2009, 5 (11), pp 3039–3048

Publication Date (Web): September 30, 2009 (Article)

DOI: 10.1021/ct900391p

Abstract

Comprehensive Energy Analysis for Various Types of π-Interaction

N. Jiten Singh, Seung Kyu Min, Dong Young Kim and Kwang S. Kim

J. Chem. Theory Comput., 2009, 5 (3), pp 515–529

Publication Date (Web): January 30, 2009 (Article)

DOI: 10.1021/ct800471b

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Most Cited Articles

Most Cited articles are updated on a monthly basis and available as Last 3 Years and All Time lists. Citation data is made available by participants in CrossRef's Cited-by Linking service. Below is an excerpt from the Last 3 Years list (published across all volumes). For a more comprehensive list of citations, users are encouraged to perform a search in SciFinder.

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