ACS - Journal of Chemical Theory and Computation

The latest news from ACS - Journal of Chemical Theory and Computation
How Molecular Conformational Changes Affect Changes in Free Energy
ACS - Journal of Chemical Theory and Computation, 3 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00235
TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes
ACS - Journal of Chemical Theory and Computation, June 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00257
Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids
ACS - Journal of Chemical Theory and Computation, June 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00324
Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method
ACS - Journal of Chemical Theory and Computation, June 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00277
Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration
ACS - Journal of Chemical Theory and Computation, June 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00357
How To Minimize Artifacts in Atomistic Simulations of Membrane Proteins, Whose Crystal Structure Is Heavily Engineered: ?2-Adrenergic Receptor in the Spotlight
ACS - Journal of Chemical Theory and Computation, June 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00070
A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method
ACS - Journal of Chemical Theory and Computation, June 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00334
Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials
ACS - Journal of Chemical Theory and Computation, June 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00164
Geometric Rotation of the Nuclear Gradient at a Conical Intersection: Extension to Complex Rotation of Diabatic States
ACS - Journal of Chemical Theory and Computation, June 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00364
Tensor Hypercontraction Second-Order M?ller-Plesset Perturbation Theory: Grid Optimization and Reaction Energies
ACS - Journal of Chemical Theory and Computation, June 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00272
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