Handbook of Computational Chemistry

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 lim...

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Bibliographic Details
Corporate Author: SpringerLink (Online service)
Other Authors: Leszczynski, Jerzy. (Editor), Kaczmarek-Kedziera, Anna. (Editor), Puzyn, Tomasz. (Editor), G. Papadopoulos, Manthos. (Editor), Reis, Heribert. (Editor), K. Shukla, Manoj. (Editor)
Format: eBook
Language: English
Published: Cham : Springer International Publishing : Imprint: Springer, 2017.
Edition: 2nd ed. 2017.
Subjects:
kvantová chemie
zpracování dat
chemoinformatika
quantum chemistry
data processing
cheminformatics
elektronické knihy
sborníky
příručky
electronic books
papers of several authors
handbooks and manuals
ISBN: 9783319272825
Physical Description: 1 online resource (588 illus., 315 illus. in color. eReference.)

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Table of contents

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245 1 0 |a Handbook of Computational Chemistry /  |c edited by Jerzy Leszczynski, Anna Kaczmarek-Kedziera, Tomasz Puzyn, Manthos G. Papadopoulos, Heribert Reis, Manoj K. Shukla. 
250 |a 2nd ed. 2017. 
264 1 |a Cham :  |b Springer International Publishing :  |b Imprint: Springer,  |c 2017. 
300 |a 1 online resource (588 illus., 315 illus. in color. eReference.) 
336 |a text  |b txt  |2 rdacontent 
337 |a počítač  |b c  |2 rdamedia 
338 |a online zdroj  |b cr  |2 rdacarrier 
506 |a Plný text je dostupný pouze z IP adres počítačů Univerzity Tomáše Bati ve Zlíně nebo vzdáleným přístupem pro zaměstnance a studenty 
520 |a 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.- Resumé vydavatel 
650 0 7 |a kvantová chemie  |2 czenas  |7 ph122048 
650 0 7 |a zpracování dat  |2 czenas  |7 ph127675 
650 0 7 |a chemoinformatika  |2 czenas  |7 ph270789 
650 0 9 |a quantum chemistry  |2 eczenas 
650 0 9 |a data processing  |2 eczenas 
650 0 9 |a cheminformatics  |2 eczenas 
655 7 |a elektronické knihy  |7 fd186907  |2 czenas 
655 7 |a sborníky  |7 fd163935  |2 czenas 
655 7 |a příručky  |7 fd133209   |2 czenas 
655 9 |a electronic books  |2 eczenas 
655 9 |a papers of several authors  |2 eczenas 
655 9 |a handbooks and manuals  |2 eczenas 
700 1 |a Leszczynski, Jerzy.  |e editor. 
700 1 |a Kaczmarek-Kedziera, Anna.  |e editor. 
700 1 |a Puzyn, Tomasz.  |e editor. 
700 1 |a G. Papadopoulos, Manthos.  |e editor. 
700 1 |a Reis, Heribert.  |e editor. 
700 1 |a K. Shukla, Manoj.  |e editor. 
710 2 |a SpringerLink (Online service) 
776 0 8 |i Printed edition:  |z 9783319272818 
856 4 0 |u https://proxy.k.utb.cz/login?url=http://dx.doi.org/10.1007/978-3-319-27282-5  |y Plný text 
942 |2 udc 
992 |c NTK-SpringerCHEMS 

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