Journal of Chemical Theory and Computation (ACS Publications)

An Efficient Parallel All-Electron Four-Component Dirac−Kohn−Sham Program Using a Distributed Matrix Approach

Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics

Relation between Free Energy Landscapes of Proteins and Dynamics

Diffusion of Hydrides in Palladium Nanoclusters. A Ring-Polymer Molecular Dynamics Study of Quantum Finite Size Effects

QM/MM Studies on the β-Galactosidase Catalytic Mechanism: Hydrolysis and Transglycosylation Reactions

Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables

Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab Initio QM/MM Molecular Dynamics Study

A Nonradial Coarse-Grained Potential for Proteins Produces Naturally Stable Secondary Structure Elements

Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules

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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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ASAP articles are edited and published online ahead of print.

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Formation of Interconnected Aggregates in Aqueous Dicationic Ionic Liquid Solutions

B. L. Bhargava and Michael L. Klein

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

Publication Date (Web): February 8, 2010 (Article)

DOI: 10.1021/ct900674t

Abstract | Supporting Info

Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics

Adam Liwo, Stanisław Ołdziej, Cezary Czaplewski, Dana S. Kleinerman, Philip Blood and Harold A. Scheraga

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

Publication Date (Web): February 8, 2010 (Article)

DOI: 10.1021/ct9004068

Abstract

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

Jonas Bostr

m, Micka

l G. Delcey, Francesco Aquilante, Luis Serrano-Andr

s, Thomas Bondo Pedersen and Roland Lindh

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

Publication Date (Web): February 8, 2010 (Article)

DOI: 10.1021/ct900612k

Abstract | Supporting Info

Electric-Field-Assisted Electron Transfer in a Porphine−Quinone Complex: A Theoretical Study

Pekka J. Aittala, Oana Cramariuc and Terttu I. Hukka

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

Publication Date (Web): February 5, 2010 (Article)

DOI: 10.1021/ct9003417

Abstract | Supporting Info

Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom

Dong-Xia Zhao, Cui Liu, Fang-Fang Wang, Chun-Yang Yu, Li-Dong Gong, Shu-Bin Liu and Zhong-Zhi Yang

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

Publication Date (Web): February 4, 2010 (Article)

DOI: 10.1021/ct9006647

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Current Issue

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

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Influence of Strong Electron Correlation on Magnetism in Transition-Metal Doped Si Nanocrystals

R. Leitsmann, F. K

wen, C. R

dl, C. Panse and F. Bechstedt

J. Chem. Theory Comput., 2010, 6 (2), pp 353–358

Publication Date (Web): January 22, 2010 (Letter)

DOI: 10.1021/ct9003993

Abstract

Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm

Bo Wang and Donald G. Truhlar

J. Chem. Theory Comput., 2010, 6 (2), pp 359–369

Publication Date (Web): January 7, 2010 (Article)

DOI: 10.1021/ct900366m

Abstract

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

Marco Caricato, Gary W. Trucks, Michael J. Frisch and Kenneth B. Wiberg

J. Chem. Theory Comput., 2010, 6 (2), pp 370–383

Publication Date (Web): January 22, 2010 (Article)

DOI: 10.1021/ct9005129

Abstract | Supporting Info

An Efficient Parallel All-Electron Four-Component Dirac−Kohn−Sham Program Using a Distributed Matrix Approach

Loriano Storchi, Leonardo Belpassi, Francesco Tarantelli, Antonio Sgamellotti and Harry M. Quiney

J. Chem. Theory Comput., 2010, 6 (2), pp 384–394

Publication Date (Web): January 22, 2010 (Article)

DOI: 10.1021/ct900539m

Abstract | Supporting Info

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

Steven E. Wheeler and K. N. Houk

J. Chem. Theory Comput., 2010, 6 (2), pp 395–404

Publication Date (Web): January 15, 2010 (Article)

DOI: 10.1021/ct900639j

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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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Open-Shell Formulation of the Fragment Molecular Orbital Method

Spencer R. Pruitt, Dmitri G. Fedorov, Kazuo Kitaura and Mark S. Gordon

J. Chem. Theory Comput., 2010, 6 (1), pp 1–5

Publication Date (Web): December 2, 2009 (Letter)

DOI: 10.1021/ct900442b

Abstract

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On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations

Kevin E. Riley, Michal Pito

k, Ji

ern

and Pavel Hobza

J. Chem. Theory Comput., 2010, 6 (1), pp 66–80

Publication Date (Web): December 9, 2009 (Article)

DOI: 10.1021/ct900376r

Abstract | Supporting Info

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Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables

rome H

nin, Giacomo Fiorin, Christophe Chipot and Michael L. Klein

J. Chem. Theory Comput., 2010, 6 (1), pp 35–47

Publication Date (Web): December 3, 2009 (Article)

DOI: 10.1021/ct9004432

Abstract

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An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition Errors

Frank Jensen

J. Chem. Theory Comput., 2010, 6 (1), pp 100–106

Publication Date (Web): November 6, 2009 (Article)

DOI: 10.1021/ct900436f

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Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

Noa Marom, Alexandre Tkatchenko, Matthias Scheffler and Leeor Kronik

J. Chem. Theory Comput., 2010, 6 (1), pp 81–90

Publication Date (Web): December 3, 2009 (Article)

DOI: 10.1021/ct900410j

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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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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

Yan Zhao, Nathan E. Schultz, and Donald G. Truhlar

J. Chem. Theory Comput., 2006, 2 (2), pp 364–382

Publication Date (Web): February 04, 2006 (Article)

DOI: 10.1021/ct0502763

Abstract | Supporting Info

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

Yan Zhao and Donald G. Truhlar

J. Chem. Theory Comput., 2005, 1 (3), pp 415–432

Publication Date (Web): April 23, 2005 (Article)

DOI: 10.1021/ct049851d

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Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules

Yu Takano and K. N. Houk

J. Chem. Theory Comput., 2005, 1 (1), pp 70–77

Publication Date (Web): November 13, 2004 (Article)

DOI: 10.1021/ct049977a

Abstract | Supporting Info

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Density Functionals for Noncovalent Interaction Energies of Biological Importance

Yan Zhao and Donald G. Truhlar

J. Chem. Theory Comput., 2007, 3 (1), pp 289–300

Publication Date (Web): December 10, 2006 (Article)

DOI: 10.1021/ct6002719

Abstract | Supporting Info

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

Casey P. Kelly, Christopher J. Cramer, and Donald G. Truhlar

J. Chem. Theory Comput., 2005, 1 (6), pp 1133–1152

Publication Date (Web): October 22, 2005 (Article)

DOI: 10.1021/ct050164b

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Articles ASAP (As Soon As Publishable)

Formation of Interconnected Aggregates in Aqueous Dicationic Ionic Liquid Solutions

Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

Electric-Field-Assisted Electron Transfer in a Porphine−Quinone Complex: A Theoretical Study

Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom

Current Issue

Influence of Strong Electron Correlation on Magnetism in Transition-Metal Doped Si Nanocrystals

Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

An Efficient Parallel All-Electron Four-Component Dirac−Kohn−Sham Program Using a Distributed Matrix Approach

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

Most Read Articles

Open-Shell Formulation of the Fragment Molecular Orbital Method

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations

Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables

An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition Errors

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

Most Cited Articles

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules

Density Functionals for Noncovalent Interaction Energies of Biological Importance

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

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