Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00297
Abstract: In this work, we report a new methodology for nonadiabatic molecular dynamics calculations within the extended tight-binding (xTB) framework. We demonstrate the applicability of the developed approach to finite and periodic systems with thousands of… read more here.
Keywords: extended density; molecular dynamics; tight binding; nonadiabatic molecular ... See more keywords
Dynamics of Extended Pipeline Failure
Sign Up to like & getrecommendations! Published in 2020 at "Russian Metallurgy (Metally)"
DOI: 10.1134/s0036029520100249
Abstract: Abstract The results of full-scale tests of pipes 1420 mm in diameter at the testing ground of OOO Gazprom Transgaz Yekaterinburg are analyzed. 42 stalks of pipes of strength class K65 (X80) from eight manufacturers… read more here.
Keywords: pipeline failure; failure; extended pipeline; metallurgy ... See more keywords
Localized interaction solution and its dynamics of the extended Hirota–Satsuma–Ito equation
Sign Up to like & getrecommendations! Published in 2021 at "Modern Physics Letters B"
DOI: 10.1142/s0217984921503139
Abstract: In this research, we will introduce and study the localized interaction solutions and th eir dynamics of the extended Hirota–Satsuma–Ito equation (HSIe), which plays a key role in studying certain ... read more here.
Keywords: extended hirota; localized interaction; satsuma ito; dynamics extended ... See more keywords