Ramasami P. (ed.) Chemical Sciences in the Focus. Volume 3: Theoretical and Computational Chemistry Aspects

Walter de Gruyter GmbH, 2021. — 210 p. — ISBN: 978-3-11-073974-9Based 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.
Includes peer-reviewed chapters in Organic Chemistry, Inorganic Chemistry, Physical Chemistry, Green and Applied Chemistry, Computational Chemistry.Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study
Effect of delocalization of nonbonding electron density on the stability of the M–C_carbene bond in main group metal-imidazol-2-ylidene complexes: a
computational and structural database study
Educational components in the supervision of chemistry postgraduate students: experiences and reflections
Chemometric exploratory data analysis for patients with diabetes type 2 and diabetic complications
Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane
Theoretical investigation of the stability, reactivity, and the interaction of methyl-substituted peridinium-based ionic liquids
Chemical computational approaches for optimization of effective surfactants in enhanced oil recovery
Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory
Identification of potential histone deacetylase inhibitory biflavonoids from Garcinia kola (Guttiferae) using in silico protein-ligand interaction
Thermodynamics of the micellization of quaternary based cationic surfactants in triethanolamine-water media: a conductometry study