Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM Boundaries
ACS - Journal of Chemical Theory and Computation, 4 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5005356
Acceleration of Ab Initio QM/MM Calculations under Periodic Boundary Conditions by Multiscale and Multiple Time Step Approaches
ACS - Journal of Chemical Theory and Computation, 4 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5005643
Improved PEP-FOLD Approach for Peptide and Miniprotein Structure Prediction
ACS - Journal of Chemical Theory and Computation, 4 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500592m
Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules
ACS - Journal of Chemical Theory and Computation, 4 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500529w
Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids
ACS - Journal of Chemical Theory and Computation, September 11, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500394t
Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach
ACS - Journal of Chemical Theory and Computation, September 11, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500655k
Solvatochromic Shift of Brooker's Merocyanine: Hartree-Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect
ACS - Journal of Chemical Theory and Computation, September 10, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5004884
The Right Computational Recipe for Olefin Metathesis with Ru-Based Catalysts: The Whole Mechanism of Ring-Closing Olefin Metathesis
ACS - Journal of Chemical Theory and Computation, September 10, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5003863
Charge Transport Properties of Durene Crystals from First-Principles
ACS - Journal of Chemical Theory and Computation, September 10, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500390a
Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF
ACS - Journal of Chemical Theory and Computation, September 10, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500515h
Stories 1 - 10 of 550