LEADER 02961nam 2200457 450 001 9910554270603321 005 20220625131821.0 010 $a1-5231-4780-6 010 $a3-11-073976-3 035 $a(CKB)5400000000009061 035 $a(MiAaPQ)EBC6739318 035 $a(Au-PeEL)EBL6739318 035 $a(OCoLC)1276855538 035 $a(EXLCZ)995400000000009061 100 $a20220625d2021 uy 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aTheoretical and computational chemistry aspects /$fedited by Ponnadurai Ramasami 210 1$aBerlin ;$aBoston :$cWalter de Gruyter GmbH,$d[2021] 210 4$dİ2021 215 $a1 online resource (212 pages) 225 1 $aChemical Sciences in the Focus ;$vVolume 3 311 $a3-11-073974-7 327 $aIntro -- Preface of the Book of Proceedings of the Virtual Conference on Chemistry and its Applications (VCCA-2020) -- Contents -- List of contributing authors -- 1 Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study -- 2 Effect of delocalization of nonbonding electron density on the stability of the M-C< -- sub> -- carbene< -- /sub> -- bond in main group metalimidazol- 2-ylidene complexes: a computational and structural database study -- 3 Educational components in the supervision of chemistry postgraduate students: experiences and reflections -- 4 Chemometric exploratory data analysis for patients with diabetes type 2 and diabetic complications -- 5 Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane -- 6 Theoretical investigation of the stability, reactivity, and the interaction of methylsubstituted peridinium-based ionic liquids -- 7 Chemical computational approaches for optimization of effective surfactants in enhanced oil recovery -- 8 Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory -- 9 Identification of potential histone deacetylase inhibitory biflavonoids from Garcinia kola (Guttiferae) using in silico protein-ligand interaction -- 10 Thermodynamics of the micellization of quaternary based cationic surfactants in triethanolamine-water media: a conductometry study -- Index. 410 0$aChemical sciences in the focus ;$vVolume 3. 606 $aChemistry, Physical and theoretical 606 $aComputational chemistry 615 0$aChemistry, Physical and theoretical. 615 0$aComputational chemistry. 676 $a541 702 $aRamasami$b Ponnadurai 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910554270603321 996 $aTheoretical and computational chemistry aspects$92882837 997 $aUNINA