Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials

TR Nelson, AJ White, JA Bjorgaard, AE Sifain… - Chemical …, 2020 - ACS Publications
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Nexmd v2. 0 software package for nonadiabatic excited state molecular dynamics simulations

VM Freixas, W Malone, X Li, H Song… - Journal of Chemical …, 2023 - ACS Publications
We present NEXMD version 2.0, the second release of the NEXMD (Nonadiabatic EXcited-
state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2. 0 …

Interference of interchromophoric energy-transfer pathways in π-conjugated macrocycles

L Alfonso Hernandez, T Nelson, MF Gelin… - The journal of …, 2016 - ACS Publications
The interchromophoric energy-transfer pathways between weakly coupled units in a π-
conjugated phenylene–ethynylene macrocycle and its half-ring analogue have been …

Vibrational funnels for energy transfer in organic chromophores

H Negrin-Yuvero, VM Freixas… - The Journal of …, 2023 - ACS Publications
Photoinduced intramolecular energy transfers in multichromophoric molecules involve
nonadiabatic vibronic channels that act as energy transfer funnels. They commonly take …

Vibrational energy redistribution during donor–acceptor electronic energy transfer: criteria to identify subsets of active normal modes

L Alfonso-Hernandez, S Athanasopoulos… - Physical Chemistry …, 2020 - pubs.rsc.org
Photoinduced electronic energy transfer in conjugated donor–acceptor systems is naturally
accompanied by intramolecular vibrational energy redistributions accepting an excess of …

Master equation model to predict energy transport pathways in proteins

L Valiño Borau, A Gulzar, G Stock - The Journal of chemical physics, 2020 - pubs.aip.org
Recent time-resolved experiments and accompanying molecular dynamics simulations
allow us to monitor the flow of vibrational energy in biomolecules. As a simple means to …

Energy transport pathways in proteins: a non-equilibrium molecular dynamics simulation study

A Gulzar, L Valiño Borau, S Buchenberg… - Journal of chemical …, 2019 - ACS Publications
To facilitate the observation of biomolecular energy transport in real time and with single-
residue resolution, recent experiments by Baumann et al.(Angew. Chem. Int. Ed. 2019, 58 …

Electronic Couplings versus Thermal Fluctuations in the Internal Conversion of Perylene Diimides: The Battle to Localize the Exciton

N Oldani, VM Freixas, D Ondarse-Alvarez… - Journal of Chemical …, 2024 - ACS Publications
Energy transfer processes among units of light-harvesting homo-oligomers impact the
efficiency of these materials as components in organic optoelectronic devices such as solar …

[HTML][HTML] Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks

VM Freixas, D Ondarse-Alvarez, S Tretiak… - The Journal of …, 2019 - pubs.aip.org
The efficiency of the intramolecular energy transfer in light harvesting dendrimers is
determined by their well-defined architecture with high degree of order. After …

Energy transfer and spatial scrambling of an exciton in a conjugated dendrimer

D Ondarse-Alvarez, N Oldani, AE Roitberg… - Physical Chemistry …, 2018 - pubs.rsc.org
Photoexcitation of multichromophoric light harvesting molecules induces a number of
intramolecular electronic energy relaxation and redistribution pathways that can ultimately …