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 chapter DFT 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.


DFT Based Studies on Bioactive Molecules

Bentham Science Publishers

Ambrish Kumar Srivastava

Neeraj Misra

DFT-Based Studies On Atomic Clusters explores the structures, properties, and applications of a variety of atomic clusters using density functional theory (DFT) methods to offer a simple and comprehensive explanation of the subject.
 
The book is organized into seven chapters. Chapter 1 introduces atomic clusters and provides a quick survey of density functional theory and its role in the study of atomic clusters. Chapter 2 discusses the optimization of atomic clusters using various algorithms. Chapters 3, 4, and 5 cover the applications of DFT methods on chemical interactions involving metal complexes and ions. Chapter 6 is devoted exclusively to molecular clusters for completeness. Chapter 7 concludes the book and provides a perspective on future directions on the subject. 
 
Theoretical and practical concepts of DFT methods of the book are systematically and concisely presented with the help of clear language. Several illustrations in the form of graphics and tables are included for the benefit of readers.
 
This reference is intended as a guide for advanced graduate and doctorate level scholars, postdoctoral researchers, and faculty members who are required to understand the application of density functional theory for explaining the properties of atomic clusters as part of foundational coursework or supplementary reading.

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Ambrish Kumar Srivastava

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DFT-Based Studies on Atomic Clusters

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