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Molecular dynamics simulations based on reactive force-fields for surface chemical reactions

✍ Scribed by X.J. Shen; Y. Xiao; W. Dong; X.H. Yan; H.F. Busnengo

Book ID
116380152
Publisher
Elsevier
Year
2012
Tongue
English
Weight
538 KB
Volume
990
Category
Article
ISSN
2210-271X

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Fragment Molecular Orbital method-based
Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation
✍ Yuto Komeiji; Takeshi Ishikawa; Yuji Mochizuki; Hiroshi Yamataka; Tatsuya Nakano πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 510 KB

## Abstract Fragment Molecular Orbital based‐Molecular Dynamics (FMO‐MD, Komeiji et al., Chem Phys Lett 2003, 372, 342) is an __ab initio__ MD method suitable for large molecular systems. Here, FMO‐MD was implemented to conduct full quantum simulations of chemical reactions in explicit solvation. S