Reactive molecular dynamics at constant pressure via nonreactive force fields: extending the Empirical Valence Bond method to the isothermal-isobaric ensemble

ePubs

The open archive for STFC research publications

Persistent URL	http://purl.org/net/epubs/work/50300752
Record Status	Checked
Record Id	50300752
Title	Reactive molecular dynamics at constant pressure via nonreactive force fields: extending the Empirical Valence Bond method to the isothermal-isobaric ensemble
Contributors	I Scivetti (STFC Daresbury Lab.), K Sen (STFC Daresbury Lab.), AM Elena (STFC Daresbury Lab.), I Todorov (STFC Daresbury Lab.)
Abstract
Organisation	STFC , SCI-COMP , SCI-COMP-CC
Keywords
Funding Information	EPSRC (EP/P022308/1)
Related Research Object(s):	47572599
Licence Information:
Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Author Accepted Manuscript	J Phys Chem A 124, no. 37 (2020): 7585-7597.		STFC-AAM-2020-048.pdf	2020