Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

By Thom Vreven, Keiji Morokuma, Ö. Farkas, H. Schlegel, M. Frisch. Journal of Computational Chemistry, 2003

528 citations recorded by the source corpus.

Subfields: Cellular and Molecular Neuroscience, Organic Chemistry, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/53e707b5516c2c079bf925e4764c44870f710295

How researchers see this paper

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In Cellular and Molecular Neuroscience

1. Walter Thiel
2. Hans Senn

In Organic Chemistry

1. Walter Thiel
2. Hans Senn

In Spectroscopy

1. Hans Senn
2. Walter Thiel

Citations in the corpus

• QM/MM Methods for Biological Systems (2006, methodology): “A modification of this procedure has been suggested [270], in which the density and the MM configuration (i.”
• The ONIOM method: its foundation and applications to metalloenzymes and photobiology (2012, methodology): “A theoretical kinetic isotope effect (KIE) for the hydrogen abstraction step (Figure 2) was estimated by using the transition-state theory and its Wigner correction [Eqs (17) and (18)]:”