Theoretical and computational chemistry aspects

Based on "The Virtual Conference on Chemistry and its Applications (VCCA-2020) - Research and Innovations in Chemical Sciences: Paving the Way Forward" held in August 2020 and organized by the Computational Chemistry Group of the University of Mauritius. The chapters reflect a wide range o...

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Bibliographic Details
Other Authors Ramasami, Ponnadurai (Editor)
Format Electronic eBook
LanguageEnglish
Published Berlin ; Boston : De Gruyter, [2021]
SeriesChemical sciences in the focus ; v. 3.
Subjects
Chemistry, Physical and theoretical.
Computational chemistry.
elektronické knihy
electronic books
Online AccessFull text
ISBN9783110739763
3110739763
9783110739800
3110739801
9783110739749
Physical Description1 online resource

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520 |a Based on "The Virtual Conference on Chemistry and its Applications (VCCA-2020) - Research and Innovations in Chemical Sciences: Paving the Way Forward" held in August 2020 and organized by the Computational Chemistry Group of the University of Mauritius. The chapters reflect a wide range of fundamental and applied research in the chemical sciences and interdisciplinary subjects. 
505 0 0 |t 1 Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study --  |t 2 Effect of delocalization of nonbonding electron density on the stability of the M-Ccarbene bond in main group metalimidazol- 2-ylidene complexes: a computational and structural database study --  |t 3 Educational components in the supervision of chemistry postgraduate students: experiences and reflections --  |t 4 Chemometric exploratory data analysis for patients with diabetes type 2 and diabetic complications --  |t 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 --  |t 6 Theoretical investigation of the stability, reactivity, and the interaction of methylsubstituted peridinium-based ionic liquids --  |t 7 Chemical computational approaches for optimization of effective surfactants in enhanced oil recovery --  |t 8 Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory --  |t 9 Identification of potential histone deacetylase inhibitory biflavonoids from Garcinia kola (Guttiferae) using in silico protein-ligand interaction --  |t 10 Thermodynamics of the micellization of quaternary based cationic surfactants in triethanolamine-water media: a conductometry study 
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650 0 |a Computational chemistry. 
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