Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Nexmd v2. 0 software package for nonadiabatic excited state molecular dynamics simulations
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 …
state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2. 0 …
Interference of interchromophoric energy-transfer pathways in π-conjugated macrocycles
The interchromophoric energy-transfer pathways between weakly coupled units in a π-
conjugated phenylene–ethynylene macrocycle and its half-ring analogue have been …
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 …
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 …
accompanied by intramolecular vibrational energy redistributions accepting an excess of …
Master equation model to predict energy transport pathways in proteins
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 …
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 …
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 …
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 …
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 …
intramolecular electronic energy relaxation and redistribution pathways that can ultimately …