Challenges in first-principles NPT molecular dynamics of...

Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)

Haigis, Volker, Belkhodja, Yacine, Coudert, François-Xavier, Vuilleumier, Rodolphe, Boutin, Anne
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Volume:
141
Language:
english
Journal:
The Journal of Chemical Physics
DOI:
10.1063/1.4891578
Date:
August, 2014
File:
PDF, 1.02 MB
english, 2014
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