Merck-Banyu Lectureship: Professor Satoshi Maeda, Hokkaido University

Merck-Banyu Lectureship: Professor Satoshi Maeda, Hokkaido University
Date
Wed October 26th 2016, 4:30pm
Event Sponsor
Chemistry Department
Location
Braun Lecture Hall
S.G. Mudd Building
Stanford University

"Development of Automated Reaction Path Search Methods toward Systematic Understanding and Design of Organic Reactions"

About the Seminar:

Quantum chemical calculation has been developed as one of powerful tools for obtaining mechanistic insights into organic reactions. For this purpose, geometry optimization has been done to locate structures of intermediates and transition states. Such theoretical works have been a significant help in validating assumed pathways. However, geometry optimization in general requires guesses and/or knowledges on a plausible mechanism such as products, byproducts, intermediates, transition states, and reaction variables. It has therefore been difficult to tackle reactions involving multiple steps and reagents or those to which only limited mechanistic insights has been available. In this study, we have developed automated reaction path search methods. One of them termed artificial force induced force (AFIR) method has been utilized extensively to find unknown pathways without relying on guesses or knowledges and uncovered various complicated mechanisms in organic reactions [1,2]. In my talk, the AFIR method is introduced in brief, and its representative applications to organic reactions will be presented.

  1. Maeda, S.; et al. Chem. Rec. 2016, [DOI: 10.1002/tcr.201600043].
  2. Sameera, W. M. C.; et al. Acc. Chem. Res. 2016, 49, 763-773.

About the Speaker:

Satoshi Maeda received his Ph.D. from Tohoku University in 2007, under the guidance of Prof. Koichi Ohno. In 2007–2010, he did postdoctoral work as a JSPS research fellow at Tohoku University and Toyota Physical and Chemical Research Institute. In 2008–2010, he visited Emory University and Kyoto University and collaborated with Prof. Keiji Morokuma. In 2010–2011, he was an assistant professor of the Hakubi project at Kyoto University. Since 2012, he has worked with Prof. Tetsuya Taketsugu at Hokkaido University – as an assistant professor until 2013, and currently as an associate professor. He has worked on the development of automated methods for the systematic exploration of quantum chemical potential energy surfaces, and on applications of these methods to the analysis and prediction of molecular structures and reaction mechanisms.