M
Michael J. Frisch
Researcher at Kyoto University
Publications - 10
Citations - 8768
Michael J. Frisch is an academic researcher from Kyoto University. The author has contributed to research in topics: ONIOM & Gaussian. The author has an hindex of 9, co-authored 10 publications receiving 8567 citations. Previous affiliations of Michael J. Frisch include University of Massachusetts Medical School & École Normale Supérieure.
Papers
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Gaussian 03, Revision E.01.
Michael J. Frisch,G. Trucks,H. B. Schlegel,G. Scuseria,M. Robb,J. Cheeseman,V. Zakrzewski,John H. Montgomery,R. Stratmann,J. Burant,T. Vreven,K.N. Kudin +11 more
Gaussian 09W, revision A. 02
Michael J. Frisch,G.W. Trucks,H.B. Schlegel,G.E. Scuseria,Robb,J.R. Cheeseman,G. Scalmani,V. Barone,Benedetta Mennucci,G.A. Petersson +9 more
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Geometry optimization with QM/MM methods II: Explicit quadratic coupling
TL;DR: This scheme explicitly includes the coupling between the two regions in the QM optimization step, which makes it quadratic in the full space of coordinates, which improves the convergence behaviour, while the Hessian update is stable since it no longer involves MM contributions.
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Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes
Philip J. Stephens,Frank J. Devlin,J.R. Cheeseman,Michael J. Frisch,Benedetta Mennucci,Jacopo Tomasi +5 more
TL;DR: In this paper, the optical rotations of six 6,8-dioxabicyclo[321] octanes using ab initio density functional theory (DFT) GIAO basis sets are used to ensure origin independence of predicted rotations.
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Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N Synthesis.
TL;DR: The analysis suggests that the main catalytic effect comes from the metal center, while the protein controls the reactivity to achieve high product specificity.