PyUNIxMD: A Python‐based excited state molecular dynamics package
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26711
Abstract: Theoretical/computational description of excited state molecular dynamics is nowadays a crucial tool for understanding light‐matter interactions in many materials. Here we present an open‐source Python‐based nonadiabatic molecular dynamics program package, namely PyUNIxMD, to deal with… read more here.
Keywords: excited state; molecular dynamics; chemistry; python based ... See more keywords
Perspectives on molecular modeling of supercritical fluids: From equations of state to molecular simulations. Recent advances, remaining challenges and opportunities
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Supercritical Fluids"
DOI: 10.1016/j.supflu.2017.12.025
Abstract: Abstract Knowing the behavior of fluids in the near critical region is a problem of scientific relevance and practical implications. However, some of the unique phenomena happening in this region can only be captured with… read more here.
Keywords: molecular modeling; equations state; modeling supercritical; state molecular ... See more keywords
NEXMD Software Package for Non-adiabatic Excited State Molecular Dynamics Simulations.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00248
Abstract: We present a versatile new code released for open community use, the Non-adiabatic EXcited-state Molecular Dynamics (NEXMD) package. This software aims to simulate nonadiabatic excited state molecular dynamics using several semiempirical Hamiltonian models. To model… read more here.
Keywords: state; package; excited state; molecular dynamics ... See more keywords
Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00561
Abstract: We present a method to link the Nonadiabatic EXcited-state Molecular Dynamics (NEXMD) package to the SANDER package supplied by AMBERTOOLS to provide excited-state adiabatic quantum mechanics/molecular mechanics (QM/MM) simulations. NEXMD is a computational package particularly… read more here.
Keywords: state; molecular dynamics; nexmd sander; explicit solvent ... See more keywords
The effect of the virial state of molecular clouds on the influence of feedback from massive stars
Sign Up to like & getrecommendations! Published in 2017 at "Monthly Notices of the Royal Astronomical Society"
DOI: 10.1093/mnras/stx028
Abstract: A set of Smoothed Particle Hydrodynamics simulations of the influence of photoionizing radiation and stellar winds on a series of 104 M-circle dot turbulent molecular clouds with initial virial ratios of 0.7, 1.1, 1.5, 1.9… read more here.
Keywords: molecular clouds; effect virial; clouds influence; state molecular ... See more keywords