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Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach
(Royal Society of Chemistry, 2016-04)
Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent ...
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
(American Chemical Society, 2020-02)
Optically active molecular materials, such as organic conjugated polymers and biological systems, are characterized by strong coupling between electronic and vibrational degrees of freedom. Typically, simulations must go ...
Nonadiabatic Excited-State Molecular dynamics methodologies: Comparison and convergence
(American Chemical Society, 2021-03)
Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that allows important insights into fundamental physical phenomena. A variety of frameworks, ranging from fully quantum treatment of ...
Photoexcited Nonadiabatic Dynamics of Solvated Push–Pull π-Conjugated Oligomers with the NEXMD Software
(American Chemical Society, 2018-06)
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 rise to extra Coulombic interactions. Herein, ...
Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states
(Elsevier Science, 2016-12)
The simulation of nonadiabatic dynamics in extended molecular systems involving hundreds of atoms and large densities of states is particularly challenging. Nonadiabatic coupling terms (NACTs) represent a significant ...
NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations
(American Chemical Society, 2020-07)
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 excited state molecular dynamics using several ...
Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores
(American Chemical Society, 2017-06)
The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of ...
Nonadiabatic excited-state molecular dynamics: treatment of electronic Decoherence
(American Institute of Physics, 2013-06)
Within the fewest switches surface hopping (FSSH) formulation, a swarm of independent trajectories is propagated and the equations of motion for the quantum coefficients are evolved coherently along each independent nuclear ...
Modeling of Internal Conversion in photoexcited conjugated molecular donor used in organic photovoltaics
(Royal Society of Chemistry, 2014-01)
Using the Non-Adiabatic Excited States Molecular Dynamics (NA-ESMD) approach, we investigate the ultrafast electronic relaxation in a recently synthesized small molecule donor, p-DTS(PTTh2)2, which belongs to the ...
Ultrafast Non-Förster Intramolecular Donor-Acceptor Excitation Energy Transfer
(American Chemical Society, 2017-04)
Ultrafast intramolecular electronic energy transfer in a conjugated donor-acceptor system is simulated using nonadiabatic excited-state molecular dynamics. After initial site-selective photoexcitation of the donor, transition ...