DFT study on mechanochemical bond breaking in COGEF and molecular dynamics simulations

Procedia Computer Science

Volumn 4, Issue , 2011, Pages 1167-1176

  Szyja, Bartłomiej ^a   Pidko, Evgeny ^a   Groote, Ramon ^a   Hensen, Emiel ^a   Sijbesma, Rint ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Artificial force; Bond rupture; COGEF; Mechanochemistry; Molecular dynamics

Indexed keywords

ARTIFICIAL FORCES; BOND RUPTURE; BOND-BREAKING; BREAKING FORCE; CLASSICAL FORCE-FIELDS; COGEF; DFT STUDY; EXPERIMENTAL VALUES; EXTERNAL FORCE; MECHANICAL FORCE; MECHANO-CHEMISTRY; MECHANOCHEMICALS; MOLECULAR DYNAMICS SIMULATIONS; SILVER CATIONS; STEERED MOLECULAR DYNAMICS;

COMPUTATIONAL CHEMISTRY; DYNAMICS; QUANTUM CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 79958270925     PISSN: None     EISSN: 18770509     Source Type: Conference Proceeding    
DOI: 10.1016/j.procs.2011.04.125     Document Type: Conference Paper

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