Quantum-Chemical Calculation of Unique Molecular Systems, Two-Volume Set

1st Edition

Vladimir A. Babkin, Gennady Efremovich Zaikov, A. K. Haghi

Apple Academic Press
Published February 25, 2014
Reference - 674 Pages - 92 B/W Illustrations
ISBN 9781926895758 - CAT# N11009
Series: AAP Research Notes on Chemical Engineering

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The major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems and increasing the size of large molecules that can be processed, which is limited by scaling considerations—the computation time increases as a power of the number of atoms. This book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of computational chemistry. Contributions range from new methods to novel applications of existing methods to gain an understanding of the concepts.