LEADER 02563nam 2200481 450 001 9910554259903321 005 20230629231315.0 010 $a3-11-067821-7 024 7 $a10.1515/9783110678215 035 $a(CKB)5470000000570984 035 $a(DE-B1597)536637 035 $a(DE-B1597)9783110678215 035 $a(MiAaPQ)EBC6701536 035 $a(Au-PeEL)EBL6701536 035 $a(OCoLC)1253313458 035 $a(EXLCZ)995470000000570984 100 $a20220430d2021 uy 0 101 0 $aeng 135 $aur||#|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aTheoretical and computational chemistry $eapplications in industry, pharma, and materials science /$fIwona Gulaczyk, Bartosz Tylkowski 210 1$aBerlin ;$aBoston, MA :$cWalter de Gruyter GmbH,$d[2021] 210 4$dİ2021 215 $a1 online resource (XII, 258 p.) 311 1 $a3-11-067815-2 327 $tFrontmatter --$tPreface --$tContents --$tList of contributing authors --$t1 Computational methods for calculation of protein-ligand binding affinities in structure-based drug design --$t2 Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry --$t3 Floppy molecules?their internal dynamics, spectroscopy and applications --$t4 Computational studies on statins photoactivity --$t5 Artificial intelligence in the modeling of chemical reactions kinetics --$t6 Modelling of enzyme kinetics: cellulose enzymatic hydrolysis case --$t7 Computational approach to the study of morphological properties of polymer/fullerene blends in photovoltaics --$t8 Modeling and assessment of the transfer effectiveness in integrated bioreactor with membrane separation --$tIndex 330 $aThis 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. 606 $aChemistry$xData processing 606 $aCryochemistry 615 0$aChemistry$xData processing. 615 0$aCryochemistry. 676 $a542.85 700 $aGulaczyk$b Iwona$01224439 702 $aTylkowski$b Bartosz 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910554259903321 996 $aTheoretical and computational chemistry$92842171 997 $aUNINA