A Laboratory Book of Computational Organic Chemistry

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Abstracts from:
A Laboratory Book of Computational Organic Chemistry
W.J. Hehre, A.J. Shusterman and W.W. Huang
A Laboratory Book of Computational Organic Chemistry from which the 12 "computational experiments" provided here have been abstracted, is intended for an upper division course in computational organic chemistry. The experiments represent several different aspects of computational organic chemistry: Structure and Energetics, Conformation, Molecular Properties, Reactive Molecules, and Reactivity and Selectivity. Each experiment starts with a brief description of the chemical problem and, following that, suggests a computational approach and provides a list of questions about the results of the computations.
Warren Hehre received his A.B. from Cornell University and his Ph.D. from Carnegie Mellon University. Following an NSF postdoctoral fellowship at the University of Paris, he joined the faculty at the University of Irvine, in 1972, where he became a full professor in... Tovább

Fülszöveg

Abstracts from:
A Laboratory Book of Computational Organic Chemistry
W.J. Hehre, A.J. Shusterman and W.W. Huang
A Laboratory Book of Computational Organic Chemistry from which the 12 "computational experiments" provided here have been abstracted, is intended for an upper division course in computational organic chemistry. The experiments represent several different aspects of computational organic chemistry: Structure and Energetics, Conformation, Molecular Properties, Reactive Molecules, and Reactivity and Selectivity. Each experiment starts with a brief description of the chemical problem and, following that, suggests a computational approach and provides a list of questions about the results of the computations.
Warren Hehre received his A.B. from Cornell University and his Ph.D. from Carnegie Mellon University. Following an NSF postdoctoral fellowship at the University of Paris, he joined the faculty at the University of Irvine, in 1972, where he became a full professor in 1977 and professor emeritus in 1995. His research interests focus on the area of computational chemistry, both the development of methods and algorithms, and applications to problems in organic and inorganic chemistry.
Professor Hehre founded Wavefunction, Inc. in 1991 to promote the continued development of practical electronic structure methodology, and to further its use among the mainstream chemical community.
Alan Shusterman received his B.S. in chemistry from Caltech, and Ph.D. in organic chemistry from the University of Wisconsin. He has held faculty positions at the University of Tel-Aviv, Pomona College and Reed College, where he is currently an associate professor of chemistry. His research interests include the development of molecular modeling tools for teaching chemistry, and the computational study of reaction mechanisms.
Wayne Huang received his B.S. from South China Institute of Technology, M.S. from Ball State University, Indiana, and Ph.D. from the University of California, Irvine. He joined Wavefunction in 1994. His main research interests focus on the application of computational methods to organic chemistry. Vissza