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 …
Nonadiabatic excited-state molecular dynamics: Modeling photophysics in organic conjugated materials
T Nelson, S Fernandez-Alberti… - Accounts of chemical …, 2014 - ACS Publications
Conspectus To design functional photoactive materials for a variety of technological
applications, researchers need to understand their electronic properties in detail and have …
applications, researchers need to understand their electronic properties in detail and have …
Light-driven and phonon-assisted dynamics in organic and semiconductor nanostructures
Rapid advances in chemical synthesis and fabrication techniques have led to a boost in
manufacturing and design of novel nanostructured materials that exhibit unique and often …
manufacturing and design of novel nanostructured materials that exhibit unique and often …
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 …
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 …
Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence
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 …
trajectories is propagated and the equations of motion for the quantum coefficients are …
Non-radiative relaxation of photoexcited chlorophylls: theoretical and experimental study
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 …
chlorophylls marks the first step in the process of photosynthesis. We perform ultrafast …
Electronic delocalization, vibrational dynamics, and energy transfer in organic chromophores
T Nelson, S Fernandez-Alberti… - The journal of …, 2017 - ACS Publications
The efficiency of materials developed for solar energy and technological applications
depends on the interplay between molecular architecture and light-induced electronic …
depends on the interplay between molecular architecture and light-induced electronic …
Nonadiabatic excited-state molecular dynamics methodologies: Comparison and convergence
Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that
allows important insights into fundamental physical phenomena. A variety of frameworks …
allows important insights into fundamental physical phenomena. A variety of frameworks …
Infinitene: Computational insights from nonadiabatic excited state dynamics
VM Freixas, S Tretiak… - The Journal of Physical …, 2022 - ACS Publications
Progress in organic synthesis opens exploration of a rich diversity of molecules with
interesting new structural topologies. This is the case of a recently synthesized helically …
interesting new structural topologies. This is the case of a recently synthesized helically …