Theoretical and computational chemistry/ edited by Iwona Gulaczyk and Bartosz Tylkowski.

Garcia-Valls Ricard; Gulaczyk Iwona; Dermendzhieva Nadezhda; Nguyen Ha Vinh Lam; Olkiewicz Magdalena; Panyovska Stela; Kręglewski Marek; Gaitho Francis M.,; Tylkowski Bartosz; Tsibranska Irene; Mola Genene T.,; Dutkiewicz Zbigniew; Vlaev Serafim; Staszak Maciej; Montornés Josep M.,; Dzhonova Daniela; Kleiner Isabelle; Pellicane Giuseppe; Pluskota-Karwatka Donata; Hoffmann Marcin

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dc.contributor.author	Gulaczyk Iwona
dc.contributor.author	Tylkowski Bartosz
dc.contributor.author	Dermendzhieva Nadezhda
dc.contributor.author	Dutkiewicz Zbigniew
dc.contributor.author	Dzhonova Daniela
dc.contributor.author	Gaitho Francis M.,
dc.contributor.author	Garcia-Valls Ricard
dc.contributor.author	Hoffmann Marcin
dc.contributor.author	Kleiner Isabelle
dc.contributor.author	Kręglewski Marek
dc.contributor.author	Mola Genene T.,
dc.contributor.author	Montornés Josep M.,
dc.contributor.author	Nguyen Ha Vinh Lam
dc.contributor.author	Olkiewicz Magdalena
dc.contributor.author	Panyovska Stela
dc.contributor.author	Pellicane Giuseppe
dc.contributor.author	Pluskota-Karwatka Donata
dc.contributor.author	Staszak Maciej
dc.contributor.author	Tsibranska Irene
dc.contributor.author	Vlaev Serafim
dc.date.accessioned	2024-01-29T23:35:22Z
dc.date.available	2024-01-29T23:35:22Z
dc.date.issued	2021
dc.identifier.citation	Theoretical and computational chemistry - 1 online resource (XII, 258 pages) - URL: https://libweb.kpfu.ru/ebsco/pdf/2999320.pdf
dc.identifier.isbn	3110678217
dc.identifier.isbn	9783110678215
dc.identifier.uri	https://dspace.kpfu.ru/xmlui/handle/net/182466
dc.description	In English.
dc.description	Includes bibliographical references and index.
dc.description.abstract	This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.
dc.description.tableofcontents	Frontmatter -- Preface -- Contents -- List of contributing authors -- 1 Computational methods for calculation of protein-ligand binding affinities in structure-based drug design -- 2 Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry -- 3 Floppy molecules--their internal dynamics, spectroscopy and applications -- 4 Computational studies on statins photoactivity -- 5 Artificial intelligence in the modeling of chemical reactions kinetics -- 6 Modelling of enzyme kinetics: cellulose enzymatic hydrolysis case -- 7 Computational approach to the study of morphological properties of polymer/fullerene blends in photovoltaics -- 8 Modeling and assessment of the transfer effectiveness in integrated bioreactor with membrane separation -- Index.
dc.language	English
dc.language.iso	en
dc.subject.other	Computational chemistry.
dc.subject.other	Chemistry -- Data processing.
dc.subject.other	Cheminformatics.
dc.subject.other	Chimio-informatique.
dc.subject.other	Technology & Engineering -- Chemical & Biochemical.
dc.subject.other	Chemistry -- Data processing.
dc.subject.other	Computational chemistry.
dc.subject.other	Electronic books.
dc.title	Theoretical and computational chemistry/ edited by Iwona Gulaczyk and Bartosz Tylkowski.
dc.type	Book
dc.description.pages	1 online resource (XII, 258 pages)
dc.collection	Электронно-библиотечные системы
dc.source.id	EN05CEBSCO05C4651