QXMD: An open-source program for nonadiabatic quantum molecular dynamics
Sign Up to like & getrecommendations! Published in 2019 at "SoftwareX"
DOI: 10.1016/j.softx.2019.100307
Abstract: Abstract QXMD is a scalable, parallel program for Quantum Molecular Dynamics simulations with various eXtensions. Its simulation engine is based on (time-dependent) density functional theory using pseudopotentials and a plane-wave basis set, while extensions include… read more here.
Keywords: qxmd open; molecular dynamics; open source; quantum molecular ... See more keywords
Ab Initio Nonadiabatic Quantum Molecular Dynamics.
Sign Up to like & getrecommendations! Published in 2018 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.7b00423
Abstract: The Born-Oppenheimer approximation underlies much of chemical simulation and provides the framework defining the potential energy surfaces that are used for much of our pictorial understanding of chemical phenomena. However, this approximation breaks down when… read more here.
Keywords: quantum molecular; quantum; molecular dynamics; approximation ... See more keywords
Investigation of α-phase and liquid uranium by the method of quantum molecular dynamics
Sign Up to like & getrecommendations! Published in 2017 at "High Temperature"
DOI: 10.1134/s0018151x16050229
Abstract: The thermodynamic properties of α-phase and liquid uranium have been investigated by the method of quantum molecular dynamics. The isotherms and equilibrium properties (pressure, temperature, and internal energy) along isochores and isotherms have been calculated… read more here.
Keywords: method quantum; quantum molecular; phase liquid; molecular dynamics ... See more keywords
Coupled quantum molecular cavity optomechanics with surface plasmon enhancement: comment
Sign Up to like & getrecommendations! Published in 2020 at "Photonics Research"
DOI: 10.1364/prj.395738
Abstract: We have found an incorrect formula to estimate the root mean square (rms) amplitude of the molecular vibration in the molecular optomechanics systems reported by J. Liu et al. [Photon. Res.5, 450–456 (2017)PRHEIZ2327-912510.1364/PRJ.5.000450]. In contrast with… read more here.
Keywords: cavity optomechanics; surface plasmon; coupled quantum; molecular cavity ... See more keywords
Preliminary evaluation of the efficacy of quantum molecular resonance coablative radiofrequency and microdiscectomy.
Sign Up to like & getrecommendations! Published in 2022 at "Pain management"
DOI: 10.2217/pmt-2022-0039
Abstract: Aims: The aim of this study was to determine whether there exists a difference in efficacy in the treatment of lumbar radiculopathy with quantum molecular resonance coablative radiofrequency, and quantum molecular resonance coablative radiofrequency and… read more here.
Keywords: molecular resonance; resonance coablative; quantum molecular; coablative radiofrequency ... See more keywords