Showing results (71-80 of 145) with videos related to
Sort By:
Pageof 15
Journal of the American Chemical Society|March 19, 2009
Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the (1)pipi* excitonic bright statesAdrian W Lange, John M HerbertThe Journal of Chemical Physics|July 26, 2013
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) methodKa Un Lao, John M HerbertThe Journal of Chemical Physics|February 12, 2015
Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionalsKa Un Lao, John M HerbertThe Journal of Chemical Physics|August 18, 2012
A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theoryRyan M Richard, John M HerbertThe Journal of Chemical Physics|January 5, 2011
A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/Gaussian approachAdrian W Lange, John M HerbertJournal of Chemical Theory and Computation|November 26, 2019
Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum ChemistryKuan-Yu Liu, John M HerbertThe Journal of Chemical Physics|November 23, 2017
Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetraceneAdrian F Morrison, John M HerbertThe Journal of Chemical Physics|July 24, 2008
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theoryMary A Rohrdanz, John M HerbertThe Journal of Physical Chemistry. A|October 29, 2011
Structure of the aqueous electron: assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theoryJohn M Herbert, Leif D JacobsonJournal of Chemical Theory and Computation|November 24, 2015
Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. I. An Improved Effective Coulomb OperatorAdrian W Lange, John M HerbertPageof 15