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Bücher Englische Bücher Wissen & Bildung Naturwissenschaft, Medizin, Informatik, Technik Chemie Theoretische Chemie Handbook of Computational Chemistry
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Handbook of Computational Chemistry
(Unbekannter Einband, Englisch)
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Beschreibung
The first part briefly describes different methods used in computational chemistry without going into exhaustive details of theory. Basic assumptions common to the majority of computational methods based on either quantum or statistical mechanics are outlined. Particular attention is paid to the limits of their applicability. The second part consists of a series of sections exemplifying the… various, most important applications of computational chemistry. Molecular structures, modeling of various properties of molecules and chemical reactions are discussed. Both ground and excited state properties are covered in the gas phase as well as in solutions. Solid state materials and nanomaterials are described in part three. Amongst the topics covered are clusters, periodic structures, and nano-systems. Special emphasis is placed on the environmental effects of nanostructures. Part four is devoted to an important class of materials – biomolecules. It focuses on interesting models for biological systems that are studied by computational chemists. RNA, DNA, and proteins are discussed in detail. Examples are given for calculations of their properties and interactions. The role of solvents in biologically significant reactions is revealed, as well as the relationship between molecular structure and function of various classes of biomolecules. Part five features new bonus material devoted to Chemoinformatics. This area is vital for many applications of computational methods. The section includes a discussion of basic ideas such as molecular structure, molecular descriptors and chemical similarity. Additionally, QSAR techniques and screening methods are covered. Also, available open source chemoinformatics software is presented and discussed. Dieses Produkt haben wir gerade leider nicht auf Lager.
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Technische Daten
Erscheinungsdatum
11.02.2017
Sprache
Englisch
EAN
9783319285726
Herausgeber
Springer International Publishing
Sonderedition
Nein
Seitenanzahl
2381
Auflage
2
Einbandart
Unbekannter Einband
Autorenporträt
Jerzy Leszczynski - Professor of Chemistry and President’s Distinguished Fellow at the Jackson State University (JSU) joined the faculty of the JSU Department of Chemistry in 1990. Dr. Leszczynski attended the Technical University of Wroclaw (TUW) in Wroclaw, Poland obtaining his M.S (1972) and Ph.D. (1975) degrees. During the period 1976
Anzahl Bücher
1
Schlagwörter
Chemoinformatics, Density Functional, Electronic Hamiltonian, Energy Optimization, Force Field Modelling, Molecular Dynamics, Molecular Mechanics, Monte Carlo Simulations, Nanostructures, Quantum Mechanics, Quantum Theory
Thema-Inhalt
PNRP - Quanten- und theoretische Chemie
PSAX - DV-gestützte Biologie/Bioinformatik
TBN - Nanotechnologie
PHU - Mathematische Physik
Höhe
235 mm
Breite
15.5 cm
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