ACS - Journal of Chemical Theory and Computation

The latest news from ACS - Journal of Chemical Theory and Computation
Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning
ACS - Journal of Chemical Theory and Computation, March 30, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5010406
Benchmark of Schemes for Multiscale Molecular Dynamics Simulations
ACS - Journal of Chemical Theory and Computation, March 30, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct501102b
MP2[V] - A Simple Approximation to Second-Order M?ller-Plesset Perturbation Theory
ACS - Journal of Chemical Theory and Computation, March 27, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00147
Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange
ACS - Journal of Chemical Theory and Computation, March 27, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00024
Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems
ACS - Journal of Chemical Theory and Computation, March 27, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00068
First-Principles Investigation of Strong Excitonic Effects in Oxygen 1s X-ray Absorption Spectra
ACS - Journal of Chemical Theory and Computation, March 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00082
Ground and Excited States of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ Clusters: Insight into the Electronic Structure of the [Fe(H2O)6]2+-[Fe(H2O)6]3+ Complex
ACS - Journal of Chemical Theory and Computation, March 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct501143c
Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches
ACS - Journal of Chemical Theory and Computation, March 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct501050s
The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions
ACS - Journal of Chemical Theory and Computation, March 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00075
High-Throughput Simulations of Dimer and Trimer Assembly of Membrane Proteins. The DAFT Approach
ACS - Journal of Chemical Theory and Computation, March 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5010092
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