๐”– Bobbio Scriptorium
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Molecular dynamics simulation of a chemical reaction

โœ Scribed by J. Gorecki; J. Gryko


Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
344 KB
Volume
54
Category
Article
ISSN
0010-4655

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๐Ÿ“œ SIMILAR VOLUMES


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

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