Author : Ambrish Kumar Srivastava
Publisher : Frontiers Media SA
Page : 99 pages
File Size : 25,13 MB
Release : 2022-12-07
Category : Science
ISBN : 2832508936
Author : Ambrish Kumar Srivastava
Publisher : Bentham Science Publishers
Page : 128 pages
File Size : 39,66 MB
Release : 2024-09-03
Category : Science
ISBN : 9815274058
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.
Author : Pratim Kumar Chattaraj
Publisher : CRC Press
Page : 283 pages
File Size : 22,56 MB
Release : 2024-04-15
Category : Science
ISBN : 1003838448
Superhalogens and Superalkalis is a comprehensive volume designed as the go-to resource on the exciting and evolving topics of these special classes of atomic clusters and the acid salt that results from their interactions. The book details how these substances possess not only unusual structures but also unique properties which can be exploited for various applications. Superhalogens’ strong oxidizing capacity, resulting from their high-electron affinity, leads to their applications in the design of superacids, organic superconductors, and ionic liquids. The low ionization energy of superalkalis enables them to act as strong reducing agents, making them useful in the design of superbases and alkalides. Illustrated throughout, this timely book provides an overview of the research and development on these and other aspects of superhalogen and superalkalis. Key features: Offers a basic introduction of superatoms that is accessible for readers to understand Includes extensive study questions after each chapter Provides a systematic presentation of the existing literature on this increasingly trending topic Presents the latest developments in the field, offering readers state-of-art knowledge This book is a key reference guide for graduate students, postdocs, upper-level undergraduate students, academic professionals, and researchers who are interested in this fascinating topic.
Author : Pratim Kumar Chattaraj
Publisher : Elsevier
Page : 446 pages
File Size : 34,52 MB
Release : 2022-10-06
Category : Science
ISBN : 0128231017
Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications reviews the latest computational tools and approaches available for accurately assessing the properties of a cluster, while also highlighting how such clusters can be adapted and utilized for the development of novel materials and applications. Sections provide an introduction to the computational methods used to obtain global minima for clusters and effectively analyze bonds, outline experimental approaches to produce clusters, discuss specific applications, and explore cluster reactivity and usage across a number of fields.Drawing on the knowledge of its expert editors and contributors, this book provides a detailed guide to ascertaining the stability, bonding and properties of atomic clusters. Atomic clusters, which exhibit unusual properties, offer huge potential as building blocks for new materials and novel applications, but understanding their properties, stability and bonding is essential in order to accurately understand, characterize and manipulate them for further use. Searching for the most stable geometry of a given cluster is difficult and becomes even more so for clusters of medium and large sizes, where the number of possible isomers sharply increase, hence this book provides a unique and comprehensive approach to the topic and available techniques and applications. - Introduces readers to the vast structural and bonding diversity that clusters show and reflects on their potential for novel application and material development - Highlights the latest computational methods and theoretical tools available for identification of the most stable isomers and accurate analysis of bonding in the clusters - Focuses on clusters which violate the rules established in traditional chemistry and exhibit unusual structure, bonding and reactivity
Author : Klaus Sattler
Publisher : CRC Press
Page : 318 pages
File Size : 22,96 MB
Release : 1996
Category : Technology & Engineering
ISBN : 9780878497478
It is now some 15 years since atomic clusters were first produced and investigated in laboratories. Since then, knowledge concerning clusters has enjoyed rapid and sustained growth, and cluster research has become a new branch of science.
Author : Isao Shimamura
Publisher : Springer Science & Business Media
Page : 578 pages
File Size : 44,53 MB
Release : 2013-11-11
Category : Science
ISBN : 1461323576
Scattering phenomena play an important role in modern physics. Many significant discoveries have been made through collision experiments. Amongst diverse kinds of collision systems, this book sheds light on the collision of an electron with a molecule. The electron-molecule collision provides a basic scattering problem. It is scattering by a nonspherical, multicentered composite particle with its centers having degrees of freedom of motion. The molecule can even disintegrate, Le., dissociate or ionize into fragments, some or all of which may also be molecules. Although it is a difficult problem, the recent theoretical, experimental, and computational progress has been so significant as to warrant publication of a book that specializes in this field. The progress owes partly to technical develop ments in measurements and computations. No less important has been the great and continuing stimulus from such fields of application as astrophysics, the physics of the earth's upper atmosphere, laser physics, radiation physics, the physics of gas discharges, magnetohydrodynamic power generation, and so on. This book aims at introducing the reader to the problem of electron molecule collisions, elucidating the physics behind the phenomena, and review ing, to some extent, up-to-date important results. This book should be appropri ate for graduate reading in physics and chemistry. We also believe that investi gators in atomic and molecular physics will benefit much from this book.
Author : Ambrish Kumar Srivastava
Publisher : Bentham Science Publishers
Page : 216 pages
File Size : 29,72 MB
Release : 2021-08-13
Category : Science
ISBN : 9814998370
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.
Author : K. Fukui
Publisher : Springer Science & Business Media
Page : 290 pages
File Size : 40,22 MB
Release : 2012-12-06
Category : Science
ISBN : 9400990278
Proceedings of the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, October 29-November 3, 1979
Author : Richard J. Puddephatt
Publisher : Elsevier
Page : 670 pages
File Size : 31,40 MB
Release : 1995
Category : Organometallic chemistry
ISBN : 9780080423166
Author : Martin T. Dove
Publisher : Cambridge University Press
Page : 288 pages
File Size : 42,27 MB
Release : 1993-10-21
Category : Science
ISBN : 0521392934
The vibrations of atoms inside crystals - lattice dynamics - is basic to many fields of study in the solid-state and mineral sciences. This book provides a self-contained text that introduces the subject from a basic level and then takes the reader through applications of the theory.
