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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 ...
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
(Nature Publishing Group, 2018-12)
Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon is important when designing carrier transport ...
Non-radiative relaxation of photoexcited chlorophylls: Theoretical and experimental study
(Nature Publishing Group, 2015-09)
Nonradiative relaxation of high-energy excited states to the lowest excited state in chlorophylls marks the first step in the process of photosynthesis. We perform ultrafast transient absorption spectroscopy measurements, ...
Dissociative and non-dissociative adsorption of O2 on Cu(111) and CuML/Ru(0001) surfaces: Adiabaticity takes over
(Royal Society of Chemistry, 2017-03)
The role of spin non-adiabatic effects in the reactivity of O2 on metal surfaces has been a matter of debate for several years. By means of density functional theory with a semi-local exchange-correlation functional, and ...
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 ...
An Ab Initio Multiple Cloning Method for Non-Adiabatic ExcitedState Molecular Dynamics in NWChem
(American Chemical Society, 2021-06)
The recently developed ab initio multiple cloning (AIMC) approach based on the multiconfigurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. ...
Photoinduced Intra- and Intermolecular Energy Transfer in Chlorophyll a Dimer
(American Chemical Society, 2017-05)
Applying nonadiabatic excited-state molecular dynamics, we investigate excitation energy transfer and exciton localization dynamics in a chlorophyll a (Chla) dimer system at the interface of two monomers of light-harvesting ...
Photoexcited energy transfer in a weakly coupled dimer
(American Chemical Society, 2015-06)
Nonadiabatic excited-state molecular dynamics (NA-ESMD) simulations have been performed in order to study the time-dependent exciton localization during energy transfer between two chromophore units of the weakly coupled ...
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, ...