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A lecture on Computational Chemistry by Prof. Dr. Keiji Morokuma

Posted on : November 16, 2009

DEPARTMENT OF CHEMISTRY
College of Science and Mathematics
Tel No: 221-4050-55 local 123

CENTER OF EXCELLENCE IN CHEMISTRY

 

Everyone is cordially invited to

A LECTURE ON COMPUTATIONAL CHEMISTRY: 鈥淓xciting World of Theoretical Studies of Chemical Reactions 鈥� From Gas Phase Reactions to Nano Structures, Catalysts, and Enzymatic Reactions鈥�

by

PROF. DR. KEIJI MOROKUMA^1,2
1Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, Japan
²Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia, USA

November 25, 2009 at 10:00 A.M.
Lecture Hall C, CSM

 

Registration is free.

 

About the Speaker

• Recipient, The Schr枚dinger Award, The World Association of Theoretical Organic Chemists (WATOC), 1993
• Listed in top 100 most cited scientists in chemistry for 1993, 1994 and January 1995-August 31, 2005. 
• Recipient, The Fukui Medal, Asian Pacific Association of Theoretical & Computational Chemists, 2005
• Recipient, The Imperial Prize and the Japan Academy Prize, the Japan Academy, 2008
• Fellow and Board Member (1988-), Vice-President (1988-1991), WATOC (World Association of Theoretical and Computational Chemists)
• Member (1985-), President (200-2006), Vice-President (1991-1997), International Academy of Quantum Molecular Science (IAQMS)

Abstract

The chemical reaction which creates, destroys, reorganizes chemical bonds to produce new compounds is the most important subject of chemistry. I have been absorbed by this fascinating world of chemistry from the beginning of my career almost fifty years ago, when a hand-powered calculator was used to solve H眉ckel secular equations for frontier electron densities of simple aromatic hydrocarbons. Theoretical/computational studies have come a long way and are now playing the central role in understanding the mechanism and dynamics of chemical reactions and in helping designing more useful chemical reactions and catalysts. The theory can study not only the reaction of the ground state of molecules in gas phase but also reactions of excited electronic states as well complicated reactions of complex molecular systems. The information theoretical/computational studies can provide is often complementary to the information experimental studies provide, and research on chemical reactions is becoming impossible without strong collaboration between theorists and experimentalists.

I will discuss a few recent examples of our own theoretical/computational studies on A. gas phase photochemical and ion-molecule reactions of small molecules and ions; B. self-assembly reactions of small carbon clusters to form fullerenes and carbon nanotubes; C. homogeneous catalysis, and D. reactions of metalloenzymes and the effects of protein environment.

For inquiries, please contact Dr. Mylene M. Uy, Chairman-Chemistry Department or Send an e-mail to csm-mmu@sulat.msuiit.edu.ph.