NEXMD software package for nonadiabatic excited state molecular dynamics simulations
We present a versatile new code released for open community use, the nonadiabatic excited
state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic …
state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic …
Photoexcited nonadiabatic dynamics of solvated push–pull π-conjugated oligomers with the NEXMD software
Solvation can be modeled implicitly by embedding the solute in a dielectric cavity. This
approach models the induced surface charge density at the solute–solvent boundary, giving …
approach models the induced surface charge density at the solute–solvent boundary, giving …
[HTML][HTML] Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients
This study describes variational energy expressions and analytical excited state energy
gradients for time-dependent self-consistent field methods with polarizable solvent effects …
gradients for time-dependent self-consistent field methods with polarizable solvent effects …
Adiabatic excited-state molecular dynamics with an explicit solvent: NEXMD-SANDER implementation
DA Tracy, S Fernandez-Alberti, S Tretiak… - Journal of Chemical …, 2022 - ACS Publications
We present a method to link the Nonadiabatic EXcited-state Molecular Dynamics (NEXMD)
package to the SANDER package supplied by AMBERTOOLS to provide excited-state …
package to the SANDER package supplied by AMBERTOOLS to provide excited-state …
[HTML][HTML] Experimental and theoretical study of energy transfer in a chromophore triad: What makes modeling dynamics successful?
VM Freixas, T Nelson, D Ondarse-Alvarez… - The Journal of …, 2020 - pubs.aip.org
Simulation of electronic dynamics in realistically large molecular systems is a demanding
task that has not yet achieved the same level of quantitative prediction already realized for …
task that has not yet achieved the same level of quantitative prediction already realized for …
Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states
The simulation of nonadiabatic dynamics in extended molecular systems involving hundreds
of atoms and large densities of states is particularly challenging. Nonadiabatic coupling …
of atoms and large densities of states is particularly challenging. Nonadiabatic coupling …
Two-photon absorption in conjugated energetic molecules
Time-dependent density functional theory (TD-DFT) was used to investigate the relationship
between molecular structure and the one-and two-photon absorption (OPA and TPA …
between molecular structure and the one-and two-photon absorption (OPA and TPA …
Site-specific photodecomposition in conjugated energetic materials
Nonadiabatic excited-state molecular dynamics (NEXMD) has been used to study
photodecomposition in a class of recently synthesized bicyclic conjugated energetic …
photodecomposition in a class of recently synthesized bicyclic conjugated energetic …
Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states
The effects of solvent on molecular processes such as excited state relaxation and
photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such …
photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such …
The Implementation of QM/MM for Non-adiabatic Dynamics Using AMBER and NEXMD
D Tracy - 2021 - search.proquest.com
During photo-excitation and relaxation processes, we can no longer rely on the Born-
Oppenheimer approximation. Non-adiabatic dynamics methods are therefore essential in …
Oppenheimer approximation. Non-adiabatic dynamics methods are therefore essential in …