ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition-Reference-Cited by-同舟云学术

ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition

Published:1996-01-01 Issue:50 Volume:100 Page:19357-19363
ISSN:0022-3654
Container-title:The Journal of Physical Chemistry
language:en
Short-container-title:J. Phys. Chem.

Author:

Svensson Mats¹,Humbel Stéphane¹,Froese Robert D. J.¹,Matsubara Toshiaki¹,Sieber Stefan¹,Morokuma Keiji¹

Affiliation:

1. Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,General Engineering

Link

https://pubs.acs.org/doi/pdf/10.1021/jp962071j

Reference35 articles.

1. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

2. IMOMM: A new integratedab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states

3. The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n‐butane conformation and SN2 reaction: RCl+Cl−

4. Energetics using the single point IMOMO (integrated molecular orbital+molecular orbital) calculations: Choices of computational levels and model system

5. Application of the New “Integrated MO + MM” (IMOMM) Method to the Organometallic Reaction Pt(PR3)2 + H2 (R = H, Me, t-Bu, and Ph)

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