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Electronic Structure of Clusters, Volume 29 - Direct Variational X-I Method (Hardcover): Per Olov Lowden Electronic Structure of Clusters, Volume 29 - Direct Variational X-I Method (Hardcover)
Per Olov Lowden; Series edited by John R. Sabin, Erkki J. Brandas; Volume editing by Jun Kawai, Laszlo Kover, …
R6,033 Discovery Miles 60 330 Ships in 12 - 17 working days

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

Hartree-Fock-Slater Method for Materials Science - The DV-X Alpha  Method for Design and Characterization of Materials... Hartree-Fock-Slater Method for Materials Science - The DV-X Alpha Method for Design and Characterization of Materials (Hardcover, 2006 ed.)
Hirohiko Adachi, Takeshi Mukoyama, Jun Kawai
R4,375 Discovery Miles 43 750 Ships in 10 - 15 working days

Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.

Hartree-Fock-Slater Method for Materials Science - The DV-X Alpha  Method for Design and Characterization of Materials... Hartree-Fock-Slater Method for Materials Science - The DV-X Alpha Method for Design and Characterization of Materials (Paperback, Softcover reprint of hardcover 1st ed. 2006)
Hirohiko Adachi, Takeshi Mukoyama, Jun Kawai
R4,228 Discovery Miles 42 280 Ships in 10 - 15 working days

Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.

Advances in Quantum Chemistry, Volume 54 - DV-Xa for Industrial-Academic Cooperation (Hardcover): John R. Sabin, Erkki J.... Advances in Quantum Chemistry, Volume 54 - DV-Xa for Industrial-Academic Cooperation (Hardcover)
John R. Sabin, Erkki J. Brandas; Edited by (ghost editors) Jun Kawai, Yang-Soo Kim, Hirohiko Adachi
R5,361 Discovery Miles 53 610 Ships in 12 - 17 working days

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
This volume concerns the proceedings of the 4th International Conference on the DV-Xa Method. The focus is on key issues of materials science, surfaces, boundaries, defects, metals,
ceramics and organic materials and spectroscopy.
The DV-Xa method is a Density Functional-like development, which has reached an unparalleled theoretical and practical sophistication in Japan and Korea.
* publishes articles, invited reviews and proceedings of major international conferences and workshops
* written by leading international researchers in quantum and theoretical chemistry
* highlights important interdisciplinary developments

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