computational theoretical organic chemistry (13 Ergebnisse)

VIII, 426 Seiten mit zahlreichen Abbildungen, Beiliegt: Der leicht angeränderte Original-Schutzumschlag. 9027712700 Sprache: Englisch Gewicht in Gramm: 780 Groß 8°, Original-Leinen (Hardcover), Bibliotheks-Exemplar mit leichten Rückständen vom Rückenschild, Stempel auf Vorsatz, Titel, Schnitt und innen, Vorsatz mit montiertem Besitzvermerk, insgesamt gutes und innen sauberes Exemplar, (library copy in good condition),

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Taschenbuch. Zustand: Neu. Computational Theoretical Organic Chemistry | Proceedings of the NATO Advanced Study Institute held at Menton, France, June 29-July 13, 1980 | R. Daudel (u. a.) | Taschenbuch | 434 S. | Englisch | 2011 | Springer | EAN 9789400984745 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu.

Taschenbuch. Zustand: Neu. Theoretical and Computational Models for Organic Chemistry | S. J. Formosinho (u. a.) | Taschenbuch | xviii | Englisch | 2012 | Springer | EAN 9789401055895 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu.

Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - As a general rule any interdisciplinary subject and that includes Computational Theoretical Organic Chemistry (CTOC) incorporates people from the two overlaping areas. In this case the overlaping areas are Computational Theoretical Chemistry and Organic Chemistry. Since CTOC is a relatively young science, people continue to shift from their major discipline to this area. At this particular time in history we have to accept in CTOC people who were trained in Computational Theoretical Chemistry and do not know very much about Organic Chemistry, but more often the opposite case is operative Experimental Organic Chemistry who have not been exposed to Computational Theoretical Chemistry. This situation made NATO Advanced Study Institute in the field of CTOC necessary. The inhomogenity outlined above was present in the NATO Advanced Study Institute, held at Menton in July 1980, and to some degree it is noticable from the content of this volume. This book contains 20 contributions. The first contribution is an Introduc tion chapter in which the initiated experimental chemists are briefed about the subject matter. The last chapter describes very briefly the 'Computational Laboratory' that was designed to help people with an experimental back ground in order to obtain some first hand experience. Between the first and the last chapters there are 18 contributions. These contributions were arranged in a spectrum from the exclusively method oriented papers to the applications of existing computational methods to problems of interest in Organic Chemistry.

Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - 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.

Gebunden. Zustand: New. KlappentextProceedings of the NATO ASI held in Praia de Porto Novo, Portugal, August/September 1990. Ranges over the realm of theoretical and physical organic chemistry, from a novel potential energy surface for O 4, relevant for the pro.

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Hardcover. Zustand: Very Good. 0444826602 Very Good; Hardcover; 1997, Elsevier Science Publishing; Light wear to covers; Pages clean & unmarked; Good binding with straight spine; Blue and black covers with title in gold lettering; 621 pages; "Theoretical Organic Chemistry, Volume 5 (Theoretical and Computational Chemistry)," by C. Prknyi.

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Buch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - Chemistry as an exact science.- Computational bottlenecks in molecular orbital calculations.- Variational transition state theory calculations of concerted hydrogen atom tunneling in water clusters and formaldehyde / water clusters.- Double many-body expansion potential energy surface for O4(3A), dynamics of the O(3P) + O3(1A1) reaction, and second virial coefficients of molecular oxygen.- The self-consistent reaction field model for molecular computations in solution.- New symmetry theorems and similarity rules for transition structures.- A topological analysis of macromolecular folding patterns.- Molecular mechanics.- Predicting the three-dimensional structure of proteins by homology-based model building.- Understanding chemical reactivity through the intersecting-state model.- The states of an electron pair and photochemical reactivity.- Ab-initio modelling of chemical reactivity using MC-SCF and VB methods.- The supra-supra mechanism of forbidden and allowed cycloaddition reactions: an analysis a VB model.- Excited state proton transfer reactions.- An exploratory study to correlate experimental and theoretical acidities of organic molecules.- Molecules with 'volcanic' ground hypersurfaces. Structure, stability and energetics.- Molecular hydrogen as a ligand in transition metal complexes.- Molecular orbital studies of reductive elimination reactions.- Laboratory projects in computational organic chemistry.

Hardcover. Zustand: Brand New. 1st edition. 622 pages. 9.50x6.50x1.25 inches. In Stock.