ACS - Journal of Chemical Theory and Computation

The latest news from ACS - Journal of Chemical Theory and Computation
Constant-pH MD Simulations of an Oleic Acid Bilayer
ACS - Journal of Chemical Theory and Computation, 21 minutes ago
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00095
Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n?=?2, 3, 4, 5, 6
ACS - Journal of Chemical Theory and Computation, 21 minutes ago
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00225
Computational Lipidomics with insane: A Versatile Tool for Generating Custom Membranes for Molecular Simulations
ACS - Journal of Chemical Theory and Computation, April 24, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00209
Assembly of Stefin B into Polymorphic Oligomers Probed by Discrete Molecular Dynamics
ACS - Journal of Chemical Theory and Computation, April 24, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00067
Three-Electron Bond Valence-Bond Structures for the Ditetracyanoethylene Dianion
ACS - Journal of Chemical Theory and Computation, April 23, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00256
Big Data Meets Quantum Chemistry Approximations: The ?-Machine Learning Approach
ACS - Journal of Chemical Theory and Computation, April 23, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00099
Efficient Determination of Relative Entropy Using Combined Temperature and Hamiltonian Replica-Exchange Molecular Dynamics
ACS - Journal of Chemical Theory and Computation, April 21, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct501034w
Reactive Force Field Study of Li/C Systems for Electrical Energy Storage
ACS - Journal of Chemical Theory and Computation, April 16, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct501027v
Aggregation-Induced Emission Mechanism of Dimethoxy-Tetraphenylethylene in Water Solution: Molecular Dynamics and QM/MM Investigations
ACS - Journal of Chemical Theory and Computation, April 16, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5009312
Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations
ACS - Journal of Chemical Theory and Computation, April 14, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00141
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