Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals
ACS - Journal of Chemical Theory and Computation, July 25, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500506t
Simulations of Raman Spectra Using the Fragment Molecular Orbital Method
ACS - Journal of Chemical Theory and Computation, July 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5003829
Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital
ACS - Journal of Chemical Theory and Computation, July 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5004687
Erratum: Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures
ACS - Journal of Chemical Theory and Computation, July 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500588v
Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited...
ACS - Journal of Chemical Theory and Computation, July 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500385a
Quasi-diabatic States from Active Space Decomposition
ACS - Journal of Chemical Theory and Computation, July 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5004753
Leveraging Data Fusion Strategies in Multireceptor Lead Optimization MM/GBSA End-Point Methods
ACS - Journal of Chemical Theory and Computation, July 18, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500189s
Erratum: Development of a "First-Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
ACS - Journal of Chemical Theory and Computation, July 18, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5005802
Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water
ACS - Journal of Chemical Theory and Computation, July 18, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500235a
Free Energy Reconstruction from Medadynamics or Adiabatic Free Energy Dynamics Simulations
ACS - Journal of Chemical Theory and Computation, July 18, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500012b
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