Theoretical and Computational Models for Organic Chemistry (Paperback, Softcover reprint of the original 1st ed. 1991)

The papers in this volume were presented at the NATO Advanced Study Institute held in Porto Novo, Portugal, August 26 - September 8, 1990. The Institute has been able to cover a wide spectrum of the Theoretical and Computational Models for organic molecules and organic reactions, ranging from the ab initio to the more empirical approaches, in the tradition established in the previous Institutes at S. Feliu de Guixols (Spain) and Altinoluk (Turkey). The continuity with this work was achieved by inviting half of the lecturers present in those meetings. But other important subjects were also covered at Porto Novo by new lecturers, both from universities and the industry. Molecular Mechanics, Protein Structure and Unidimensional Models were introduced by the first time. The concept of building on the expertise already acquired and available, both in terms of methods and contents, to develop in new directions, was appreciated by participants and lecturers. The Institute first considered the fundamentals of molecular orbital computations and ab initio methods and the construction of Potential Energy Surfaces. These subjects were further explored in several applications related with optimization of equilibrium geometries and transition structures. Practical examples were studied in Tutorial sessions and solved in the computational projects making use of the Gaussian 88 and Gaussian 90 programs. Empirical models can be complementary to the quantum-mechanical ones in equilibrium geometry optimizations.

General

Imprint:	Springer
Country of origin:	Netherlands
Series:	NATO Science Series C, 339
Release date:	October 2012
First published:	1991
Editors:	S. J. Formosinho • Imre G. Csizmadia • Luis G. Arnaut
Dimensions:	235 x 155 x 23mm (L x W x T)
Format:	Paperback
Pages:	434
Edition:	Softcover reprint of the original 1st ed. 1991
ISBN-13:	978-9401055895
Categories:	Books > Science & Mathematics > Chemistry > Physical chemistry > General
LSN:	9401055890
Barcode:	9789401055895

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