20 citations · 34 across the 6 of their papers we have counts for
6 papers
An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
Anthony O. Lara, Justin J. Talbot, Zhe Wang +1
Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-zeta (QZ) size are required to adequately converge Kohn-Sham density functional theory (DFT) calcul…
The Role of Spin-Orbit Coupling on the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes
Justin J. Talbot, Thomas P. Cheshire, Stephen J. Cotton +2
The successful use of molecular dyes for solar energy conversion requires efficient charge injection, which in turn requires the formation of states with sufficiently long lifetime…
Fantastical Excited State Optimized Structures and Where to Find Them
Justin J. Talbot, Juan E. Arias-Martinez, Stephen J. Cotton +1
The quantum chemistry community has developed analytic forces for approximate electronic excited states to enable walking on excited state potential energy surfaces (PES). One can…
The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm-Dancoff approximation
Justin J. Talbot, Martin Head-Gordon, Stephen J. Cotton
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular s…
Suppression of diffusion of hydrogen adatoms on graphene by effective adatom interaction
Justin Talbot, Stephan LeBohec, Eugene Mishchenko
Resonant graphene dopants, such as hydrogen adatoms, experience long-range effective interaction mediated by conduction electrons. As a result of this interaction, when several ada…
Attraction-repulsion transition in the interaction of adatoms and vacancies in graphene
S. LeBohec, J. Talbot, E. G. Mishchenko
The interaction of two resonant impurities in graphene has been predicted to have a long-range character with weaker repulsion when the two adatoms reside on the same sublattice an…