Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies
ACS - Journal of Chemical Theory and Computation, 9 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500174q
Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting
ACS - Journal of Chemical Theory and Computation, 9 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500172n
How Accurate Are Transition States from Simulations of Enzymatic Reactions?
ACS - Journal of Chemical Theory and Computation, 9 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5000742
Accurate Prediction of Hyperfine Coupling Constants in Muoniated and Hydrogenated Ethyl Radicals: Ab Initio Path Integral Simulation Study with Density Function...
ACS - Journal of Chemical Theory and Computation, 9 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500027z
Density of States Guided M?ller-Plesset Perturbation Theory
ACS - Journal of Chemical Theory and Computation, 9 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct400765a
Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of ...
ACS - Journal of Chemical Theory and Computation, April 22, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500128s
Sidekick for Membrane Simulations: Automated Ensemble Molecular Dynamics Simulations of Transmembrane Helices
ACS - Journal of Chemical Theory and Computation, April 22, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500003g
Generalized Gradient Approximation Correlation Energy Functionals Based on the Uniform Electron Gas with Gap Model
ACS - Journal of Chemical Theory and Computation, April 22, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500073b
Fast Switching Alchemical Transformations in Molecular Dynamics Simulations
ACS - Journal of Chemical Theory and Computation, April 21, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500142c
Evaluation of the Linear and Second-Order NLO Properties of Molecular Crystals within the Local Field Theory: Electron Correlation Effects, Choice of XC Functio...
ACS - Journal of Chemical Theory and Computation, April 21, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5001654
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