Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibration...
ACS - Journal of Chemical Theory and Computation, 11 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500629s
CHARMM Force-Fields with Modified Polyphosphate Parameters Allow Stable Simulation of the ATP-Bound Structure of Ca2+-ATPase
ACS - Journal of Chemical Theory and Computation, 11 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5004143
Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH)
ACS - Journal of Chemical Theory and Computation, 11 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500484f
High-Accuracy Vibrational Computations for Transition-Metal Complexes Including Anharmonic Corrections: Ferrocene, Ruthenocene, and Osmocene as Test Cases
ACS - Journal of Chemical Theory and Computation, 11 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5006246
Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples
ACS - Journal of Chemical Theory and Computation, 11 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500552e
Relaxation Mechanisms of 5-Azacytosine
ACS - Journal of Chemical Theory and Computation, August 28, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5003175
Peptide Conformation Analysis Using an Integrated Bayesian Approach
ACS - Journal of Chemical Theory and Computation, August 28, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500433d
Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra
ACS - Journal of Chemical Theory and Computation, August 28, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500285e
Electrostatic Forces: Formulas for the First Derivatives of a Polarizable, Anisotropic Electrostatic Potential Energy Function Based on Machine Learning
ACS - Journal of Chemical Theory and Computation, August 28, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500565g
Conformational Changes and Free Energies in a Proline Isomerase
ACS - Journal of Chemical Theory and Computation, August 28, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500536r
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