Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability, Mochizuki Yuji, Tanaka Shigenori, Fukuzawa Kaori

Автор: Mochizuki Yuji, Tanaka Shigenori, Fukuzawa Kaori
Название: Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability
ISBN: 9811592349 ISBN-13(EAN): 9789811592348
Издательство: Springer
Цена: 20962.00 р.
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Описание: This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts.

Название: The Fragment Molecular Orbital Method
ISBN: 0367385627 ISBN-13(EAN): 9780367385620
Издательство: Taylor&Francis
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Описание: Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, it can be applied to the study of whole proteins and protein–ligand interactions, and is very effective in calculating the properties of biological systems and molecular clusters. Written by the inventors of the process, this handbook makes FMO accessible to general scientists and demonstrates applications to biochemical studies that emphasize actual simulations. The book includes a CD-ROM with software to assist scientists in performing calculations.

Автор: Wesolowski Tomasz A.
Название: Recent Progress in Orbital-Free Density Functional Theory
ISBN: 9814436720 ISBN-13(EAN): 9789814436724
Издательство: World Scientific Publishing
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Описание: This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.

Автор: Tomohiko Ishii; Hisanobu Wakita; Kazuyoshi Ogasawa
Название: The DV-X? Molecular-Orbital Calculation Method
ISBN: 3319111841 ISBN-13(EAN): 9783319111841
Издательство: Springer
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Цена: 18284.00 р.
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Описание: This multi-author contributed volume contains chapters featuring the development of the DV-XГЋВ± method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies.

Автор: Sapse, Anne-Marie
Название: Molecular Orbital Calculations for Biological Systems (Hardback)
ISBN: 0195098730 ISBN-13(EAN): 9780195098730
Издательство: Oxford Academ
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Описание: This is a guide for the growing number of researchers in organic chemistry, biochemistry and molecular biology who would like to augment their experiments with theoretical calculations. The book teaches the use of quantum chemical computer programs while side-stepping the complex mathematics.

Автор: G.H. Wagniere
Название: Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods
ISBN: 3540078657 ISBN-13(EAN): 9783540078654
Издательство: Springer
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Цена: 12577.00 р.
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Описание: The aim of these notes is to provtde a summary and concise introduction to elementary molecular orbital theory, with an emphasis on semiempirical methods. The aim of semiempirical methods mainly lies in a semiquantitative classification of electronic pro- perties and in the search for regularities within given classes of larger molecules.

Автор: Anne-Marie Sapse
Название: Molecular Orbital Calculations for Amino Acids and Peptides
ISBN: 1461271096 ISBN-13(EAN): 9781461271093
Издательство: Springer
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Описание: This volume describes in detail the technique of molecular orbital calculations for biochemistry. The level of presentation will be accessible to biochemists, and biophysicists.

Автор: Lemont B. Kier
Название: Molecular Orbital Studies in Chemical Pharmacology
ISBN: 354004972X ISBN-13(EAN): 9783540049722
Издательство: Springer
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Описание: The lecturers at this symposium, all interested in molecular orbital theory, have backgrounds in pharmacology, physical chemistry, theoretical chemistry, bio- chemistry and medicinal chemistry.

Автор: Einar Lindholm; Leif Asbrink
Название: Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method
ISBN: 3540156593 ISBN-13(EAN): 9783540156598
Издательство: Springer
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Описание: Fridh ) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with hetero- atoms appeared to be difficult. EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater`s shielding concept.