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Journal of Chemical Theory and Computation: Latest Articles (ACS Publications)



latest articles published in Journal of Chemical Theory and Computation



Copyright: Copyright 2017 American Chemical Society
 



Polarizable Multipole-Based Force Field for Aromatic Molecules and Nucleobases

Fri, 13 Jan 2017 21:01:57 GMT2017-01-13T21:01:57Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00918
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Automatic Generation of Auxiliary Basis Sets

Tue, 10 Jan 2017 20:05:31 GMT2017-01-10T20:05:31Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b01041
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Dimer Metadynamics

Tue, 10 Jan 2017 19:14:32 GMT2017-01-10T19:14:32Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00691
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Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study

Mon, 09 Jan 2017 20:42:50 GMT2017-01-09T20:42:50Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b01082
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Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions

Mon, 09 Jan 2017 05:31:18 GMT2017-01-09T05:31:18Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b01085
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Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory

Mon, 09 Jan 2017 16:33:19 GMT2017-01-09T16:33:19Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b01005
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Importance of Triples Contributions to NMR Spin–Spin Coupling Constants Computed at the CC3 and CCSDT Levels

Mon, 09 Jan 2017 16:32:58 GMT2017-01-09T16:32:58Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b01003
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Assessment and Optimization of Configurational-Bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble

Mon, 09 Jan 2017 14:33:56 GMT2017-01-09T14:33:56Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00973
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Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements

Fri, 06 Jan 2017 20:50:10 GMT2017-01-06T20:50:10Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00650
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Noncovalent Interactions in Specific Recognition Motifs of Protein–DNA Complexes

Fri, 06 Jan 2017 15:45:37 GMT2017-01-06T15:45:37Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00775
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Hybrid-Basis Close-Coupling Interface to Quantum Chemistry Packages for the Treatment of Ionization Problems

Fri, 06 Jan 2017 12:24:26 GMT2017-01-06T12:24:26Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00907
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Predicting the Kinetics of RNA Oligonucleotides Using Markov State Models

Thu, 05 Jan 2017 05:40:50 GMT2017-01-05T05:40:50Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00982
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Hamiltonian Matrix Correction Based Density Functional Valence Bond Method

Thu, 05 Jan 2017 13:57:03 GMT2017-01-05T13:57:03Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b01144
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Predicting RNA Structures via a Simple van der Waals Correction to an All-Atom Force Field

Tue, 03 Jan 2017 21:01:08 GMT2017-01-03T21:01:08Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00808
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Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces

Tue, 03 Jan 2017 20:50:08 GMT2017-01-03T20:50:08Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b01156
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Predicting CO2–H2O Interfacial Tension Using COSMO-RS

Tue, 03 Jan 2017 19:09:30 GMT2017-01-03T19:09:30Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00818
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Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

Tue, 03 Jan 2017 14:49:49 GMT2017-01-03T14:49:49Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00915
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Relativistic Effects on Electron–Nucleus Hyperfine Coupling Studied with an Exact 2-Component (X2C) Hamiltonian

Tue, 03 Jan 2017 13:07:51 GMT2017-01-03T13:07:51Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b01014
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Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction

Tue, 03 Jan 2017 13:06:13 GMT2017-01-03T13:06:13Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00679
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