Theoretical advances in polariton chemistry and molecular cavity quantum electrodynamics
When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …
polaritons, are formed due to quantum light–matter interactions. With the experimental …
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 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 …
Simulating coherent multidimensional spectroscopy of nonadiabatic molecular processes: From the infrared to the x-ray regime
Crossings of electronic potential energy surfaces in nuclear configuration space, known as
conical intersections, determine the rates and outcomes of a large class of photochemical …
conical intersections, determine the rates and outcomes of a large class of photochemical …
Photoexcited nonadiabatic dynamics of solvated push–pull π-conjugated oligomers with the NEXMD software
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 …
approach models the induced surface charge density at the solute–solvent boundary, giving …
On-the-Fly Nonadiabatic Dynamics Simulations of Single-Walled Carbon Nanotubes with Covalent Defects
Single-walled carbon nanotubes (SWCNTs) with covalent surface defects have been
explored recently due to their promise for use in single-photon telecommunication emission …
explored recently due to their promise for use in single-photon telecommunication emission …
Photoinduced charge transfer versus fragmentation pathways in lanthanum cyclopentadienyl complexes
This study compares two competing pathways of photoexcitations in gas-phase metal–
organic complexes: first, a sequence of phonon-assisted electronic transitions leading to …
organic complexes: first, a sequence of phonon-assisted electronic transitions leading to …
Triggering the mechanism of the initial reaction of energetic materials under pressure based on Raman intensity analysis
W Zheng, QJ Liu, FS Liu, ZT Liu - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
The Raman intensity and other stoichiometric calculations of nitromethane (NM) and 2-
nitrimino-5-nitro-hexahydro-1, 3, 5-triazine (NNHT) have been made by using first-principles …
nitrimino-5-nitro-hexahydro-1, 3, 5-triazine (NNHT) have been made by using first-principles …
Modeling photolytic decomposition of energetically functionalized dodecanes
The photolytic stability of explosives and energetic functional groups is of importance for
those who regularly handle or are exposed to explosives in typical environmental …
those who regularly handle or are exposed to explosives in typical environmental …