LEADER 03679nam 2200493 450 001 9910554256303321 005 20230629231317.0 010 $a1-5231-5443-8 010 $a3-11-068204-4 024 7 $a10.1515/9783110682045 035 $a(CKB)5470000000570942 035 $a(DE-B1597)537727 035 $a(DE-B1597)9783110682045 035 $a(MiAaPQ)EBC6702434 035 $a(Au-PeEL)EBL6702434 035 $a(OCoLC)1257324248 035 $a(EXLCZ)995470000000570942 100 $a20220501d2021 uy 0 101 0 $aeng 135 $aur||#|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aComputational chemistry $eapplications and new technologies /$fedited by Ponnadurai Ramasami 210 1$aBerlin, Germany ;$aBoston, Massachusetts :$cWalter de Gruyter GmbH,$d[2021] 210 4$dİ2021 215 $a1 online resource (XIV, 260 p.) 311 $a3-11-068200-1 320 $aIncludes bibliographical references and index. 327 $tFrontmatter --$tPreface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) --$tContents --$tCorresponding authors --$t1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations --$t2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering --$t3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor ? complete density functional theory (DFT), TDDFT and nonlinear optical study --$t4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study --$t5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells --$t6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 --$t7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes --$t8 Review of research of nanocomposites based on graphene quantum dots --$t9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine --$t10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea --$t11 Computational studies of biologically active alkaloids of plant origin: an overview --$t12 Investigating the biological actions of some Schiff bases using density functional theory study --$t13 Molecular mechanics approaches for rational drug design: forcefields and solvation models --$tIndex 330 $aComputational Chemistry serves as a complement to experimental chemistry where the tools are limited. Using computational programs to solve advanced problems is widely used in the design and analysis of for example new molecules, surfaces, drugs and materials. This book will present novel innovations in the field, with real-life examples of where computational technologies serves as an indispensible tool. 606 $aChemistry$xData processing 606 $aComputational chemistry 615 0$aChemistry$xData processing. 615 0$aComputational chemistry. 676 $a541.0285 702 $aRamasami$b Ponnadurai 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910554256303321 996 $aComputational chemistry$92819994 997 $aUNINA