Computational Studies

From Molecules to Materials

Ambrish Kumar Srivastava

• Publisher: CRC Press
• Year: 2024
• Print ISBN: 9781032528540
• eBook ISBN: 9781040099827
• Topic: Physical Sciences
• Subtopic: Materials Science

The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase.

Features:

• Includes first principle methods, density functional theory, as well as molecular dynamics simulations.
• Explores quantum chemical studies on several molecules.
• Gives readers an overview of the power of computation.
• Discusses superatomic clusters, superalkalis, and superhalogens.
• Covers themes from molecules, clusters, materials, as well as biophysical systems.

This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.

Table of contents

• Cover
• Half Title
• Series
• Title
• Copyright
• Dedication
• Contents
• Preface
• About the Editor
• List of Contributors
• Chapter 1 DFT-Based Studies on Thermodynamic, Electronic, Optical, and Spectroscopic Aspects of Liquid Crystals: An Overview
• Chapter 2 Spectroscopic Signatures of Some Organic Compounds: Theory Meets Experiment
• Chapter 3 Exploring the Properties of Vincosamide-N-Oxide, a Biologically Active Natural Compound by Density Functional Theory
• Chapter 4 Drugs, Drug–Biomolecule Interactions, and Drugs Delivery Systems: Quantum Chemical Approaches
• Chapter 5 Graphene-Based Nanomaterials (GBNs) and Their Biomedical Applications
• Chapter 6 Concept and Applications of Biomolecular Simulations
• Chapter 7 Soft Computing Technique towards the Geometry Optimization of Atomic Clusters
• Chapter 8 17 Atoms Magnesium Nanoclusters for Purification of Air-Forming Gases
• Chapter 9 Effect of Confinement in Bonding and Catalysis
• Chapter 10 Computational Studies on the NLO Properties of Molecules and Clusters Containing Excess Electrons
• Chapter 11 Organic Semiconducting Materials in Electronic Devices
• Chapter 12 Hydrogen Storage Efficiency of Isomeric Cu(I)-Triazine Complexes: In Quest of New Hydrogen Storage Material
• Chapter 13 Quantum Chemical Study on Pure and Silicon-Doped Activated Carbon Sheets
• Chapter 14 Quantum Computing in Materials: A Perspective
• Index