Pratim Kumar Chattaraj – författare

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

Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics.This book covers a wide range of subjects, including discussions on the following topics: Time-dependent DFTQuantum fluid dynamics (QFD)Photodynamic control, nonlinear dynamics, and quantum hydrodynamics Molecules in a laser field, charge carrier mobility, and excitation energy transfer Mechanisms of chemical reactionsNucleation, quantum Brownian motion, and the third law of thermodynamics Transport properties of binary mixturesAlthough most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.

Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity.This book covers a wide range of subjects, including discussions on the following topics: DFT, particularly the functional and conceptual aspectsExcited states, molecular electrostatic potentials, and intermolecular interactionsGeneral theoretical aspects and application to moleculesClusters and solids, electronic stress, and electron affinity differenceThe information theory and the virial theoremNew periodic tablesThe role of the ionization potential Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This comprehensive book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 different countries, Chemical Reactivity Theory: A Density Functional View represents the true collaborative spirit and excitement of purpose engendered by the study and use of DFT. This work instructs readers on how concepts from DFT can be used to describe, understand, and predict chemical reactivity. Prior knowledge is not required as early chapters, written by the field’s original pioneers, cover basic ground-state DFT and its extensions to time-dependent systems, excited states, and spin-polarized molecules. While the text is accessible to senior undergraduate or beginning graduate students, experienced researchers are certain to find interesting new insights in the perspectives presented by these seasoned experts. This remarkable one-of-a-kind resource—Provides authoritative accounts on aspects of the theory of chemical reactivityDescribes various global reactivity descriptors, such as electronegativity, hardness, and electrophilicityIntroduces and analyzes the usefulness of local reactivity descriptors such as Fukui, shape, and electron localization functionsOffers an in-depth analysis of how chemical reactivity changes during different physicochemical processes or in the presence of external perturbationsThe book covers a gamut of related topics such as methods for determining atoms-in-molecules, population analysis, electrostatic potential, molecular quantum similarity, aromaticity, and biological activity. It also discusses the role of reactivity concepts in industrial and other practical applications. Whether you are searching for new products or new research projects, this is the ultimate guide for understanding chemical reactivity.

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 understandIncludes extensive study questions after each chapterProvides a systematic presentation of the existing literature on this increasingly trending topicPresents the latest developments in the field, offering readers state-of-art knowledgeThis 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.

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 understandIncludes extensive study questions after each chapterProvides a systematic presentation of the existing literature on this increasingly trending topicPresents the latest developments in the field, offering readers state-of-art knowledgeThis 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.

An insightful analysis of confined chemical systems for theoretical and experimental scientists  Chemical Reactivity in Confined Systems: Theory and Applications presents a theoretical basis for the molecular phenomena observed in confined spaces. The book highlights state-of-the-art theoretical and computational approaches, with a focus on obtaining physically relevant clarification of the subject to enable the reader to build an appreciation of underlying chemical principles. The book includes real-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation. Chapters include discussions on recent developments related to several host-guest systems, including cucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes, and carbon nanotubes. Readers will learn how to carry out new calculations to understand the physicochemical behavior of confined quantum systems.  Topics covered include:  A thorough introduction to global reactivity descriptors, including electronegativity, hardness, and electrophilicity An exploration of the Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory A practical discussion of spin dependent reactivity and temperature dependent reactivity Concise treatments of population analysis, reaction force, electron localization functions, and the solvent effect on reactivity Perfect for academic researchers and graduate students in theoretical and computational chemistry and confined chemical systems, Chemical Reactivity in Confined Systems: Theory and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.

The application of quantum mechanics to many-particle systems has been an active area of research in recent years as researchers have looked for ways to tackle difficult problems in this area. The quantum trajectory method provides an efficient computational technique for solving both stationary and time-evolving states, encompassing a large area of quantum mechanics. Quantum Trajectories brings the expertise of an international panel of experts who focus on the epistemological significance of quantum mechanics through the quantum theory of motion.Emphasizing a classical interpretation of quantum mechanics as developed by de Bröglie and Bohm, this volume: Introduces the concept of the quantum theory of motionExplains the connection with conventional quantum mechanicsPresents various numerical techniques generated from the Bohmian approachDescribes the epistemological significance of quantum trajectoriesProvides an authoritative account of the foundations of quantum mechanics vis-à-vis that of the Bohmian mechanicsThe popularity of using the quantum trajectory as a computational tool has exploded over the last decade, finally bringing this methodology to the level of practical applications. Many of the experts in the field who have either developed the methodology or have improved upon it have contributed chapters to this volume, making it a state-of-the-art expression of the field as it exists today and providing insight into the future of this technology.

Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic propertiesElectron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 different countries, Chemical Reactivity Theory: A Density Functional View represents the true collaborative spirit and excitement of purpose engendered by the study and use of DFT. This work instructs readers on how concepts from DFT can be used to describe, understand, and predict chemical reactivity. Prior knowledge is not required as early chapters, written by the field’s original pioneers, cover basic ground-state DFT and its extensions to time-dependent systems, excited states, and spin-polarized molecules. While the text is accessible to senior undergraduate or beginning graduate students, experienced researchers are certain to find interesting new insights in the perspectives presented by these seasoned experts. This remarkable one-of-a-kind resource—Provides authoritative accounts on aspects of the theory of chemical reactivityDescribes various global reactivity descriptors, such as electronegativity, hardness, and electrophilicityIntroduces and analyzes the usefulness of local reactivity descriptors such as Fukui, shape, and electron localization functionsOffers an in-depth analysis of how chemical reactivity changes during different physicochemical processes or in the presence of external perturbationsThe book covers a gamut of related topics such as methods for determining atoms-in-molecules, population analysis, electrostatic potential, molecular quantum similarity, aromaticity, and biological activity. It also discusses the role of reactivity concepts in industrial and other practical applications. Whether you are searching for new products or new research projects, this is the ultimate guide for understanding chemical reactivity.

Metal clusters, an intermediate state between molecules and the extended solid, show peculiar bonding and reactivity patterns. Their significance is critical to many areas, including air pollution, interstellar matter, clay minerals, photography, catalysis, quantum dots, and virus crystals. In Aromaticity and Metal Clusters, dozens of international experts explore not only the basic aspects of aromaticity, but also the structures, properties, reactivity, stability, and other consequences of the aromaticity of a variety of metal clusters.Although the concept of aromaticity has been known for nearly two centuries, there is no way to measure it experimentally and no theoretical formula to calculate it. In order to gain insight into its exact nature, the authors of this volume examine various indirect characteristics such as geometrical, electronic, magnetic, thermodynamic, and reactivity considerations.The book begins by discussing the evolution of aromaticity from benzene to atomic clusters. Next, more specialized chapters focus on areas of significant interest. Topics discussed include: Computational studies on molecules with unusual aromaticityElectronic shells and magnetism in small metal clustersA density functional investigation on the structures, energetics, and properties of sodium clusters through electrostatic guidelines and molecular tailoringThe correlation between electron delocalization and ring currents in all metallic aromatic compoundsPhenomenological shell model and aromaticity in metal clustersRationalizing the aromaticity indexes used to describe the aromatic behavior of metal clusters5f orbital successive aromatic and antiaromatic zones in triangular uranium cluster chemistryThis collection of diverse contributions, composed of the work of scientists worldwide, is destined to not only answer puzzling questions about the nature of aromaticity, but also to provoke further inquiry in the minds of researchers.

The application of quantum mechanics to many-particle systems has been an active area of research in recent years as researchers have looked for ways to tackle difficult problems in this area. The quantum trajectory method provides an efficient computational technique for solving both stationary and time-evolving states, encompassing a large area of quantum mechanics. Quantum Trajectories brings the expertise of an international panel of experts who focus on the epistemological significance of quantum mechanics through the quantum theory of motion.Emphasizing a classical interpretation of quantum mechanics as developed by de Bröglie and Bohm, this volume: Introduces the concept of the quantum theory of motionExplains the connection with conventional quantum mechanicsPresents various numerical techniques generated from the Bohmian approachDescribes the epistemological significance of quantum trajectoriesProvides an authoritative account of the foundations of quantum mechanics vis-à-vis that of the Bohmian mechanicsThe popularity of using the quantum trajectory as a computational tool has exploded over the last decade, finally bringing this methodology to the level of practical applications. Many of the experts in the field who have either developed the methodology or have improved upon it have contributed chapters to this volume, making it a state-of-the-art expression of the field as it exists today and providing insight into the future of this technology.

Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity.This book covers a wide range of subjects, including discussions on the following topics: DFT, particularly the functional and conceptual aspectsExcited states, molecular electrostatic potentials, and intermolecular interactionsGeneral theoretical aspects and application to moleculesClusters and solids, electronic stress, and electron affinity differenceThe information theory and the virial theoremNew periodic tablesThe role of the ionization potential Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This comprehensive book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.

Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics.This book covers a wide range of subjects, including discussions on the following topics: Time-dependent DFTQuantum fluid dynamics (QFD)Photodynamic control, nonlinear dynamics, and quantum hydrodynamics Molecules in a laser field, charge carrier mobility, and excitation energy transfer Mechanisms of chemical reactionsNucleation, quantum Brownian motion, and the third law of thermodynamics Transport properties of binary mixturesAlthough most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.