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- Herausgeber: Bentham Science Publishers
- Kategorie: Wissenschaft und neue Technologien
- Sprache: Englisch
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.
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Seitenzahl: 252
Veröffentlichungsjahr: 2021
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FOREWORD
Density functional theory (DFT) based methods use the description of the electronic density of an atom or molecule to calculate a host of important properties, many of which are not easily obtained via experimental methods. Some attributes that may be accessed in this manner include molecular geometry, vibrational frequencies, dipole moments and higher-order moments, thermochemical properties, and so forth.
It gives me great pleasure in writing the foreword of this book. It is an outcome of a rigorous amount of effort, which has been devoted to conceptualizing, planning, and finally writing the book. The book contains all the ingredients required to understand, practice, and perform the DFT based studies. The first chapter of the book introduces the concept of DFT and the second chapter deals with its application to explore molecular systems using the popular Gaussian program. The subsequent chapters of the book discuss the results obtained by DFT calculations of various biologically important molecules. The last chapter exclusively focuses on the quantum theory of atoms in molecules, used for the study of various inter- and intra-molecular interactions. The book is also complemented with a sample output of the Gaussian as an appendix, which can be used to extract and interpret the results of DFT based calculations.
Despite the availability of high-performance computing and the emergence of new theoretical approaches, understanding of structure↔function correlation in molecular and macromolecular systems remains an elusive goal. I am confident that this book shall be of immense value for students, young researchers, scientists, teachers, and all those interested in exploiting DFT methods for molecular systems, particularly biologically active compounds. This book will help to learn and master the technique of applying the DFT based methods and the Gaussian program for analyzing various properties of biologically active molecules.
With best wishes,
PREFACE
The very idea of writing a book on density functional theory (DFT) based studies on molecular systems arose from the volume of work carried out by us over a while. We have always felt the need for a concise literature on the theory and practice of DFT followed by a proper compilation of the research work using the well-known suite of programs, such as, the Gaussian. The sole perspective of initiating this project was to make available a good pool of literature, which can presumably be of immense help to the young researchers and experimentalists among others, who are planning to work or have been already working in this rapidly growing and exciting field of research.
The book has been organized into seven chapters and written from the beginners’ perspective in such a way that anyone interested to work on molecular systems using the DFT based methods and the Gaussian program, can get an exhaustive and a very apropos idea of “how to employ the DFT on molecules” to explore the various properties of the systems under study. The chapters of the book have been methodically presented so that before starting to work on any molecular system, it is assumed that the reader gets well acquainted with the basics of DFT. After becoming friendly with the fundamentals of DFT, the reader is exposed to the applications of DFT on molecular systems with the focus on the Gaussian and its usage in a much applied way. Thereafter, many interesting themes have been covered in the form of the subsequent chapters of the book, namely, DFT studies on synthetic compounds, unusual amino acids, and natural products followed by a chapter on a comprehensive account on the way theory is used to complement the experiment. Considering the role of interactions in biologically active molecules, an exclusive chapter on the quantum theory of atoms in molecule (QTAIM) has been included. To supplement the second chapter and make the content more digestive, an appendix has also been added.
All in all, we tried every effort to present a concise and at the same time, complete picture of DFT and its role, action, and applications on some biologically active molecules. We believe that this book will serve its purpose and all the readers, irrespective of their field and level of experience would benefit in some way or the other.
We wish you a happy DFT.
The Essence of Density Functional Theory
Ambrish Kumar Srivastava1,*Abstract
This chapter outlines the basic principles of the density functional theory (DFT). The introduction of electron density to develop the Kohn-Sham approach has been systematically presented. The various approximations such as LDA, GGA, and hybrid functional for the exchange-correlation energy have been discussed. A separate discussion on the basis sets has also been included. The advantages and shortcomings of DFT based techniques are also revealed. The formulation of time-dependent DFT has been presented in a concise manner. This chapter is intended to provide an overview of the theoretical background of the methods adopted in the succeeding chapters.
