Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2021 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00516
Abstract: ConspectusDirect dynamics simulations of chemical reactions typically require the selection of a method for generating the potential energy surfaces and a method for the dynamical propagation of the nuclei on these surfaces. The nuclear-electronic orbital… read more here.
Keywords: neo tddft; direct dynamics; method; nuclear electronic ... See more keywords
Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00665
Abstract: The nuclear-electronic orbital (NEO) approach treats all electrons and specified nuclei, typically protons, on the same quantum mechanical level. Proton vibrational excitations can be calculated using multicomponent time-dependent density functional theory (NEO-TDDFT) for fixed classical… read more here.
Keywords: electronic orbital; molecular vibrational; multiple quantum; quantum protons ... See more keywords
IR linewidth and intensity amplifications of nitrile vibrations report nuclear-electronic couplings and associated structural heterogeneity in radical anions
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DOI: 10.1039/d1sc03455c
Abstract: Conjugated molecular chains have the potential to act as “molecular wires” that can be employed in a variety of technologies, including catalysis, molecular electronics, and quantum information technologies. Their successful application relies on a detailed… read more here.
Keywords: 600 40z; 600 600; nuclear electronic; linewidth intensity ... See more keywords
Simultaneous observation of nuclear and electronic dynamics by ultrafast electron diffraction
Sign Up to like & getrecommendations! Published in 2020 at "Science"
DOI: 10.1126/science.abb2235
Abstract: Electronic and nuclear dynamics in one Because of the complex, ultrafast interplay between nuclear and electronic degrees of freedom, probing both nuclear and electronic dynamics in excited electronic states within a single time-resolved experiment is… read more here.
Keywords: nuclear electronic; diffraction; electron diffraction; ultrafast electron ... See more keywords