NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.

Autor: Malone W; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.; Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Nebgen B; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., White A; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Zhang Y; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Song H; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Bjorgaard JA; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Sifain AE; U.S. Army Research Laboratory, Aberdeen Proving Ground, Aberdeen, Maryland 21005, United States., Rodriguez-Hernandez B; Universidad Nacional de Quilmes/CONICET, Roque Saenz Peña 352, B1876BXD Bernal, Argentina., Freixas VM; Universidad Nacional de Quilmes/CONICET, Roque Saenz Peña 352, B1876BXD Bernal, Argentina., Fernandez-Alberti S; Universidad Nacional de Quilmes/CONICET, Roque Saenz Peña 352, B1876BXD Bernal, Argentina., Roitberg AE; Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States., Nelson TR; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.; Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Tretiak S; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2020 Sep 08; Vol. 16 (9), pp. 5771-5783. Date of Electronic Publication: 2020 Aug 06.

Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software.

Autor: Sifain AE, Bjorgaard JA, Nelson TR, Nebgen BT, White AJ, Gifford BJ; Department of Chemistry and Biochemistry , North Dakota State University , Fargo , North Dakota 58108 , United States., Gao DW; Los Alamos High School , Los Alamos , New Mexico 87544 , United States., Prezhdo OV, Fernandez-Alberti S; Universidad Nacional de Quilmes/CONICET , Roque Saenz Peña 352 , B1876BXD Bernal , Argentina., Roitberg AE; Department of Chemistry , University of Florida , Gainesville , Florida 32611 , United States., Tretiak S

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2018 Aug 14; Vol. 14 (8), pp. 3955-3966. Date of Electronic Publication: 2018 Jul 13.

Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study.

Autor: Sifain AE; Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90089-0485, USA., Tadesse LF; Department of Bioengineering, Stanford University, Stanford, California 94305-4125, USA., Bjorgaard JA; Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA., Chavez DE; Explosives Science and Shock Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA., Prezhdo OV; Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90089-0485, USA., Scharff RJ; Explosives Science and Shock Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA., Tretiak S; Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2017 Mar 21; Vol. 146 (11), pp. 114308.

Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states.

Autor: Bjorgaard JA; Center for Nonlinear Studies, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA., Velizhanin KA; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA., Tretiak S; Center for Integrated Nanotechnologies, Center for Nonlinear Studies, and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2016 Apr 21; Vol. 144 (15), pp. 154104.

Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients.

Autor: Bjorgaard JA; Center for Nonlinear Studies, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA., Velizhanin KA; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA., Tretiak S; Center for Integrated Nanotechnologies, Center for Nonlinear Studies, and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2015 Aug 07; Vol. 143 (5), pp. 054305.