Morokuma: Exploration of Potential Energy Surfaces Using the Global Reaction Route Mapping (GRRM) Strategy

Prof. Keiji Morokuma, Fukui Institute for Fundamental Chemistry, Kyoto Universtiy will give this guest lecture.

Prof. Morokuma is a leading quantum chemist who has published more than 800 papers in international journals. He has also contributed to the Gaussian program system.

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See also: Page at gaussian.com

Abstract

Exploration of Potential Energy Surfaces Using the Global Reaction  Route Mapping (GRRM) Strategy

Keiji Morokuma

Fukui Institute for Fundamental Chemistry, Kyoto University,
34-4 Takano-Nishihiraki-cho, Kyoto 606-8103, Japan
Email: morokuma@fukui.kyoto-u.ac.jp

We have developed the Global Reaction Route Mapping (GRRM) strategy for automatic exploration of reaction pathways of complex molecular systems [1]. The
ADDF (anharmonic downward distortion following) and the AFIR (artificial force  induced reaction) methods have been used for determination of not only energy
minima and saddle points on the potential energy hypersurfaces but also minima and saddle points on the conical intersection and crossing seam hypersurfaces. I will
discuss the methods and applications to several reaction systems, including photochemical reactions and organo and organometallic catalytic reactions.

References:

[1] S. Maeda, K. Ohno and K, Morokuma, Phys. Chem. Chem. Phys., 15, 3683-3701 (2013); S. Maeda, T. Taketsugu, and K. Morokuma, J. Comp. Chem. 35, 166-173
(2014); S. Maeda, Y. Harabuchi, T. Taketsugu, and K.Morokuma, J. Phys. Chem. A 118, 12050-12058 (2014); S. Maeda, T. Taketsugu, K. Ohno and K. Morokuma, J.
Am. Chem. Soc. 137, 3433–3445 (2015).

Published Aug. 31, 2015 10:04 AM - Last modified Aug. 31, 2015 10:06 AM