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 …
Power of sulfur–Chemistry, properties, laser ignition and theoretical studies of energetic perchlorate-free 1, 3, 4-thiadiazole nitramines
The chemistry of lead-, azide-and perchlorate-free photosensitive energetic materials
suitable for laser-ignition systems is an emerging field of research with a broad range of …
suitable for laser-ignition systems is an emerging field of research with a broad range of …
First-principles treatment of photoluminescence in semiconductors
A comparison of two first-principles methodologies,(1) molecular dynamics (MD) sampling
and (2) time integration along progression of subsequently occupied excited states for …
and (2) time integration along progression of subsequently occupied excited states for …
Ultrafast photodissociation dynamics of nitromethane
T Nelson, J Bjorgaard, M Greenfield… - The Journal of …, 2016 - ACS Publications
Nitromethane (NM), a high explosive (HE) with low sensitivity, is known to undergo
photolysis upon ultraviolet (UV) irradiation. The optical transparency, homogeneity, and …
photolysis upon ultraviolet (UV) irradiation. The optical transparency, homogeneity, and …
Photoflash and laser ignition of select high-nitrogen materials
Gas-producing energetic materials that can be readily ignited with a photoflash are typically
opaque sensitive primary explosives. In this study, we explore the photoactivity of select high …
opaque sensitive primary explosives. In this study, we explore the photoactivity of select high …
[HTML][HTML] Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions
When the interaction between a molecular system and confined light modes in an optical or
plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter …
plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter …
2-Methyl-substituted monotetrazoles in copper (II) perchlorate complexes: manipulating coordination chemistry and derived energetic properties
L Zeisel, N Szimhardt, MHH Wurzenberger… - New Journal of …, 2019 - pubs.rsc.org
A proposed correlation between coordination chemistry and deduced energetic properties
(thermal behaviour, and sensitivities towards mechanical and optical stimuli) of copper (II) …
(thermal behaviour, and sensitivities towards mechanical and optical stimuli) of copper (II) …
Laser-induced explosion of nitrated carbon nanotubes: nonadiabatic and reactive molecular dynamics simulations
VV Chaban, S Pal, OV Prezhdo - Journal of the American …, 2016 - ACS Publications
Laser-initiated decomposition of carbon nanotubes (CNTs) can lead to medical, military, and
other applications. In medicine, CNTs give rise to efficient remedies against diseases and …
other applications. In medicine, CNTs give rise to efficient remedies against diseases and …