Theoretical and computational chemistry aspects / / edited by Ponnadurai Ramasami

• Pubblicazione: Berlin ; ; Boston : , : Walter de Gruyter GmbH, , [2021]; ©2021
• Descrizione fisica: 1 online resource (212 pages)
• Disciplina: 541
• Soggetto topico: Chemistry, Physical and theoretical; Computational chemistry
• Persona (resp. second.): RamasamiPonnadurai
• Nota di contenuto: Intro -- 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.
• Titolo autorizzato: Theoretical and computational chemistry aspects
• ISBN: 1-5231-4780-6; 3-11-073976-3
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910554270603321
• Lo trovi qui: Univ. Federico II
• Serie: Chemical sciences in the focus ; ; Volume 3.