02563nam 2200481 450 991055425990332120230629231315.03-11-067821-710.1515/9783110678215(CKB)5470000000570984(DE-B1597)536637(DE-B1597)9783110678215(MiAaPQ)EBC6701536(Au-PeEL)EBL6701536(OCoLC)1253313458(EXLCZ)99547000000057098420220430d2021 uy 0engur||#||||||||txtrdacontentcrdamediacrrdacarrierTheoretical and computational chemistry applications in industry, pharma, and materials science /Iwona Gulaczyk, Bartosz TylkowskiBerlin ;Boston, MA :Walter de Gruyter GmbH,[2021]©20211 online resource (XII, 258 p.)3-11-067815-2 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 --IndexThis 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.ChemistryData processingCryochemistryChemistryData processing.Cryochemistry.542.85Gulaczyk Iwona1224439Tylkowski BartoszMiAaPQMiAaPQMiAaPQBOOK9910554259903321Theoretical and computational chemistry2842171UNINA