Böcker av Ambrish Kumar Srivastava

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 super atomic clusters including super alkalis and super halogens. 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 super atomic 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.

This brief introduces the reader to the topic of superhalogens, a special class of atomic clusters that can potentially mimic the behavior of halogen atoms. It provides an introduction to the history of superhalogens, their conceptualization, and experimental confirmation and discusses in detail their properties and various applications. Some of the applications analyzed in the text include their potential use in the design of superacids, electrolytes for Li-ion batteries, and organic superconductors as well as their use in ionic liquids. The latest developments in the field are also presented. This brief is of great interest to graduates and researchers working at the interface of chemistry, physics, and materials science.

This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise and complete coverage of DFT on biologically active molecules, a basic guide to DFT for beginners followed by its computational application using a powerful Gaussian program. Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader. The book also features an exclusive chapter on the quantum theory of atoms in molecules and is supplemented by an appendix on the Gaussian output for methane.Key Features: - basic introduction of density functional theory- practical introduction to Gaussian program- interpretation of input and output files- explanation of calculated parameters- examples of several bioactive molecules (syenthetic and natural)- correlation between theory and experiments- exploration of the hydrogen bonds- appendix covering Gaussian outputs for methane- beginner friendly text- references at the end of each chapterDFT Based Studies on Bioactive Molecules is a suitable handbook for academics, students and researchers who are learning the basic biophysics and computational chemistry of bioactive molecules with reference to DFT models.