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 …
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Ab Initio Multiple Spawning nonadiabatic dynamics with different CASPT2 flavors: A fully open-source PySpawn/OpenMolcas interface
We introduce an interface between PySpawn, a simulation package to run ab initio multiple
spawning (AIMS) nonadiabatic dynamics, and OpenMolcas, a software package to perform …
spawning (AIMS) nonadiabatic dynamics, and OpenMolcas, a software package to perform …
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 dynamics algorithms with only potential energies and gradients: Curvature-driven coherent switching with decay of mixing and curvature-driven …
Direct dynamics by mixed quantum-classical nonadiabatic methods is an important tool for
understanding processes involving multiple electronic states. Very often, the computational …
understanding processes involving multiple electronic states. Very often, the computational …
A simple phase correction makes a big difference in nonadiabatic molecular dynamics
AV Akimov - The journal of physical chemistry letters, 2018 - ACS Publications
The outcomes of nonadiabatic molecular dynamics (NA-MD) calculations are modulated by
the parameters entering the time-dependent Schrödinger equation (TD-SE). The adiabatic …
the parameters entering the time-dependent Schrödinger equation (TD-SE). The adiabatic …
Photochemical spin-state control of binding configuration for tailoring organic color center emission in carbon nanotubes
Incorporating fluorescent quantum defects in the sidewalls of semiconducting single-wall
carbon nanotubes (SWCNTs) through chemical reaction is an emerging route to predictably …
carbon nanotubes (SWCNTs) through chemical reaction is an emerging route to predictably …
All-atom nonadiabatic semiclassical map** dynamics for photoinduced charge transfer of organic photovoltaic molecules in explicit solvents
Direct all-atom simulation of nonadiabatic dynamics in disordered condensed phases like
liquid solutions and amorphous solids has been challenging. The first all-atom simulation of …
liquid solutions and amorphous solids has been challenging. The first all-atom simulation of …
Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives
We concisely review the main methodological approaches to model nonadiabatic dynamics
in isotropic solutions and their applications. Three general classes of models are identified …
in isotropic solutions and their applications. Three general classes of models are identified …