Exploration on Quantum Chemical Potential Energy Surfaces

Towards the Discovery of New Chemistry
Erscheinungsjahr 2022
ISBN: 978-1-83916-490-3
Verlag: RSC Publishing

Buch, Englisch, 272 Seiten, Format (B × H): 157 mm x 236 mm, Gewicht: 1253 g

Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models. Yet the chemical properties of different isomers can vary hugely. Therefore, to understand the world of chemistry we need to ask what kind of isomers can be produced from a given atomic composition, how are isomers converted into each other, how do they decompose into smaller pieces, and how can they be made from smaller pieces? The answers to these questions will help us to discover new chemistry and new molecules. A potential energy surface (PES) describes a system, such as a molecule, based on geometrical parameters. The mathematical properties of the PES can be used to calculate probable isomer structures as well as how they are formed and how they might behave.

Exploration on Quantum Chemical Potential Energy Surfaces focuses on the PES search based on quantum chemical calculations. It describes how to explore the chemical world on PES, discusses fundamental methods and specific techniques developed for efficient exploration on PES, and demonstrates several examples of the PES search for chemical structures and reaction routes.

Autoren/Hrsg.

Ohno, Koichi

Satoh, Hiroko

Fachgebiete

• Mathematik | Informatik EDV | Informatik Professionelle Anwendung Computersimulation & Modelle, 3-D Graphik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

Introduction;Exploration Methods;Tours on Potential Energy Surfaces;Exploration for Novel Chemistry

Über Autor(innen)

Ohno, Koichi
Koichi Ohno was born in 1945 at Hokkaido in Japan. He graduated from the University of Tokyo in 1968, and he obtained the degree of Doctor of Science in 1973. For 1975-1977 he was a Ramsay memorial fellow in UK. He became an academic staff of the University of Tokyo, as Research associate (1972-1980), Associate professor (1980-1989), and Professor (1989-1994). Then, he moved to the Department of Chemistry, Faculty of Science, Tohoku University. After he retired from Tohoku University, he became a Fellow at Toyota Physical and Chemical Research Institute for 2009-2013. From 2013, he has been the Director at Institute for Quantum Chemical Exploration.

Satoh, Hiroko
Hiroko Satoh received Ph.D. degree (chemistry) from Ochanomizu University in 1996. The title of the Ph.D. thesis is “Study on Computer-aided Prediction of Organic Chemical Reactions”. She was a post-doctoral fellow at natural product total synthesis laboratory at RIKEN Institute in 1996-1998 and conducted her project on data-driven chemistry under a PRESTO program of Japan Science Technology Agency (JST) in 1998-2001. She was appointed as assistant professor in 2000 and promoted to associate professor in 2002 at National Institute of Informatics (NII), Tokyo, Japan. In 2015 she moved to University of Zurich and was concurrently appointed as associate professor at Research Organization of Information and Systems (ROIS), Tokyo Japan. Her research interests cover a broad range of development and applications of computational and data-driven chemistry.

Koichi Ohno obtained his D.Sc. from the University of Tokyo in 1973. For 1975-1977 he was a Ramsay memorial fellow in UK. At the University of Tokyo, he was a Research associate for 1972-1980, an Associate professor for 1980-1989, and a Professor for 1989-1994. He was a Professor at Tohoku University for 1994-2009 and a Fellow at Toyota Physical and Chemical Research Institute for 2009-2013. He is currently the Director at Institute for Quantum Chemical Exploration.

Hiroko Satoh received her Ph.D. degree (chemistry) from Ochanomizu University in 1996. She was a post-doctoral fellow at natural product total synthesis laboratory at RIKEN in 1996-1998 and conducted her project on data-driven chemistry under a PRESTO program of Japan Science Technology Agency (JST) in 1998-2001. She was appointed as assistant professor in 2000 and promoted to associate professor in 2002 at National Institute of Informatics (NII), Japan. In 2015 she moved to University of Zurich and was concurrently appointed as associate professor at Research Organization of Information and Systems (ROIS), Japan. Her research interests cover a broad range of development and applications of computational and data-driven chemistry.