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Publications in Theoretical Chemistry

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2017English

Issue Publication Information

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2019English

Relation Between Free Energy Landscapes of Proteins and Dynamics

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2010English

Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2010English

Kinetic Correlation Functionals From the Entropic Regularisation of the Strictly-Correlated Electrons Problem

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2019English

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2012English

Computing Alchemical Free Energy Differences With Hamiltonian Replica Exchange Molecular Dynamics (H-Remd) Simulations

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2011English

Theory and Simulation of Ion Conduction in the Pentameric GLIC Channel

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2012English

Polarizable Drude Model With S-Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2018English

Assessment of Franck–Condon Methods for Computing Vibrationally Broadened UV–vis Absorption Spectra of Flavin Derivatives: Riboflavin, Roseoflavin, and 5-Thioflavin

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2014English

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