Handbook of Computational Chemistry

Jerzy Leszczynski, Anna Kaczmarek-Kedziera, Tomasz Puzyn, Manthos G. Papadopoulos, Heribert Reis, Manoj K. Shukla (Herausgeber)

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XXVI, 2381 Seiten | Ausstattung: Hardcover

2017 | 2nd ed. 2017
Springer International Publishing
978-3-319-27281-8 (ISBN)

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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.

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 -1986 he served as a faculty member at the TUW. In 1986 he moved to USA, initially as a visiting scientist at the University of Florida, Quantum Theory Project (1986-88) and as a research associate at the University of Alabama at Birmingham (1988-1990). During the period 1998 - 2008 Dr. Leszczynski had served as the director for the Computational Center for Molecular Structure and Interactions (NSF-CREST Center). Since October 2008 he directs new Interdisciplinary Nanotoxicity CREST Center at JSU. Dr. Leszczynski is a computational quantum chemist whose vast areas of interest include: nature of chemical bonds, theoretical predictions of molecular potential energy surfaces and vibrational spectra, structures and properties of molecules with heavy elements, properties and structure of DNA fragments, and characteristics of nanomaterials. He also applies computational chemistry methods to environmental problems, surface chemistry and atmospheric chemistry. Two areas of his research contributions are the most noticeable: investigations of DNA fragments and development of novel techniques for investigation of properties and toxicity of nanomaterials.

From the Contents: From Quantum Theory to Computational Chemistry.- Exceptional status of chemistry.- The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics.- Remarks on Wave Function Theory and Methods.

"Highlight the modern state of art of computational chemistry which 'has become an important indeed sometimes essential auxiliary to experimental work' ... . the necessary attributes on the desks of all computational chemists and physicists, PhD students of these disciplines, and applied mathematicians." (Eugene Kryachko, zbMATH, Vol. 1366.81020, 2017)

Erscheint lt. Verlag	10.2.2017
Zusatzinfo	XXVI, 2381 p. 588 illus., 315 illus. in color. In 3 volumes, not available separately.
Verlagsort	Cham
Sprache	englisch
Maße	155 x 235 mm
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
Schlagworte	Chemistry and Materials Science • Chemoinformatics • Computational Biology/Bioinformatics • Computer Appl. in Life Sciences • density functional • Electronic Hamiltonian • energy optimization • Force Field Modelling • Mathematical Applications in the Physical Sciences • molecular dynamics • Molecular Mechanics • Monte Carlo simulations • nanostructures • nanotechnology • quantum mechanics • Quantum Theory • theoretical and computational chemistry
ISBN-10	3-319-27281-0 / 3319272810
ISBN-13	978-3-319-27281-8 / 9783319272818
Zustand	Neuware