The H2S dimer revisited – Insights from wave-function and density functional theory methods. Ab initio molecular dynamics simulations of liquid H2S

Published 2020 View Full Article

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Title
The H2S dimer revisited – Insights from wave-function and density functional theory methods. Ab initio molecular dynamics simulations of liquid H2S
Authors
Keywords
Hydrogen bonds, Wave-function methods, DFT methods, Morse potential, Lennard-Jones potential, Ab initio molecular dynamics (MD)
Journal
Computational and Theoretical Chemistry
Volume 1180, Issue -, Pages 112821
Publisher
Elsevier BV
Online
2020-04-15
DOI
10.1016/j.comptc.2020.112821

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