Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation

Title
Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation
Authors
Keywords
-
Journal
COMPUTERS & CHEMICAL ENGINEERING
Volume 52, Issue -, Pages 35-45
Publisher
Elsevier BV
Online
2012-12-22
DOI
10.1016/j.compchemeng.2012.11.009

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