Theoretical and computational chemistry aspects / edited by Ponnadurai Ramasami.

Format:

Book

Contributor:

Ramasami, Ponnadurai, editor.

Series:

Chemical sciences in the focus ; Volume 3.

Chemical Sciences in the Focus ; Volume 3

Language:

English

Subjects (All):

Chemistry, Physical and theoretical.

Computational chemistry.

Physical Description:

1 online resource (212 pages)

Place of Publication:

Berlin ; Boston : Walter de Gruyter GmbH, [2021]

Summary:

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.

Contents:

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&lt

sub&gt

carbene&lt

/sub&gt

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.

Notes:

Description based on print version record.

ISBN:

9781523147809

1523147806

9783110739763

3110739763

OCLC:

1276855538