Subscribe: Journal of Chemical Theory and Computation: Latest Articles (ACS Publications)
http://pubs.acs.org/wls/alerts/rss/jctcce.rss
Preview: Journal of Chemical Theory and Computation: Latest Articles (ACS Publications)

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



latest articles published in Journal of Chemical Theory and Computation



Copyright: Copyright 2018 American Chemical Society
 



[ASAP] Rapid Sampling of Hydrogen Bond Networks for Computational Protein Design

Fri, 20 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00033
(image)



[ASAP] Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis

Wed, 18 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01171
(image)



[ASAP] Water Oxidation Catalysis for NiOOH by a Metropolis Monte Carlo Algorithm

Wed, 18 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01214
(image)



[ASAP] Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi

Wed, 18 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01232
(image)



[ASAP] Lifting the Curse of Dimensionality on Enhanced Sampling of Reaction Networks with Parallel Bias Metadynamics

Wed, 18 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01289
(image)



[ASAP] Hydration Structure and Dynamics of Inhibitor-Bound HIV-1 Protease

Wed, 18 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00097
(image)



[ASAP] A Four-Site Molecular Model for Simulations of Liquid Methanol and Water–Methanol Mixtures: MeOH-4P

Tue, 17 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01265
(image)



[ASAP] AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms

Mon, 16 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01128
(image)



[ASAP] One-Dimensional Projection of Collective Variables for Effective Sampling of Complex Chemical Reaction Coordinates

Mon, 16 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01139
(image)



[ASAP] Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree–Fock Theory

Mon, 16 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01288
(image)



[ASAP] Parametrization of Molybdenum Cofactors for the AMBER Force Field

Mon, 16 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00137
(image)



[ASAP] Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method

Mon, 16 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00177
(image)



[ASAP] Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

Fri, 13 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00061
(image)



[ASAP] Micelle Formation in Alkyl Sulfate Surfactants Using Dissipative Particle Dynamics

Fri, 13 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00075
(image)



[ASAP] Statistical Analysis of Semiclassical Dispersion Corrections

Fri, 13 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00078
(image)



[ASAP] How Does the Surface Tension Depend on the Surface Area with Coarse-Grained Models?

Fri, 13 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00158
(image)



[ASAP] Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

Thu, 12 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01196
(image)



[ASAP] On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes

Thu, 12 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01256
(image)



[ASAP] New Insight into Uracil Stacking in Water from ab Initio Molecular Dynamics

Thu, 12 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00139
(image)



[ASAP] Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy

Wed, 11 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01208
(image)



[ASAP] Ab Initio Potential Energy Surfaces and Quantum Dynamics for Polyatomic Bimolecular Reactions

Wed, 11 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00006
(image)



[ASAP] Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach

Wed, 11 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00057
(image)



[ASAP] Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding

Wed, 11 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00165
(image)



[ASAP] Determining the Potential of Mean Force for Amyloid-ß Dimerization: Combining Self-Consistent Field Theory with Molecular Dynamics Simulation

Tue, 10 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01057
(image)



[ASAP] Tight-Binding Approximation-Enhanced Global Optimization

Tue, 10 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00039
(image)



[ASAP] Efficient Relativistic Density-Matrix Renormalization Group Implementation in a Matrix-Product Formulation

Thu, 05 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01065
(image)



[ASAP] The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies

Thu, 05 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00022
(image)



[ASAP] Simple Modifications of the SCAN Meta-Generalized Gradient Approximation Functional

Thu, 05 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00072
(image)



[ASAP] Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning

Wed, 04 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b00933
(image)



[ASAP] Screening in Orbital-Density-Dependent Functionals

Wed, 04 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01116
(image)



[ASAP] Analyzing Fluxional Molecules Using DORI

Wed, 04 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01176
(image)



[ASAP] Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions

Wed, 04 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01183
(image)



[ASAP] A Molecular Dynamics-Quantum Mechanics Theoretical Study of DNA-Mediated Charge Transport in Hydrated Ionic Liquids

Wed, 04 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01201
(image)



[ASAP] Divide–Expand–Consolidate Second-Order Møller–Plesset Theory with Periodic Boundary Conditions

Wed, 04 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00021
(image)



[ASAP] Coupled Cluster Theory Combined with Reference Interaction Site Model Self-Consistent Field Explicitly Including Spatial Electron Density Distribution

Wed, 04 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00168
(image)



[ASAP] A Cannibalistic Approach to Grand Canonical Crystal Growth

Wed, 04 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00191
(image)



[ASAP] Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models

Tue, 03 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01170
(image)



[ASAP] Negative Deviations from the Debye–Hückel Limiting Law for High-Charge Polyvalent Electrolytes: Are They Real?

Tue, 03 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01260
(image)



[ASAP] Effect of Intercalated Water on Potassium Ion Transport through Kv1.2 Channels Studied via On-the-Fly Free-Energy Parametrization

Tue, 03 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00024
(image)



[ASAP] Direct Molecular Dynamics Simulation of Nucleation during Supersonic Expansion of Gas to a Vacuum

Tue, 03 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.8b00066
(image)



[ASAP] Influence of Solvent Representation on Nuclear Shielding Calculations of Protonation States of Small Biological Molecules

Mon, 02 Apr 2018 04:00:00 GMT

(image)

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.7b01020
(image)