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Author: K.D. Sen Publisher: Springer ISBN: 3319099825 Category : Science Languages : en Pages : 260
Book Description
The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.
Author: K.D. Sen Publisher: Springer ISBN: 3319099825 Category : Science Languages : en Pages : 260
Book Description
The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.
Author: Publisher: Academic Press ISBN: 0128161752 Category : Science Languages : en Pages : 362
Book Description
State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology - Features detailed reviews written by leading international researchers
Author: Publisher: Academic Press ISBN: 0128028688 Category : Science Languages : en Pages : 399
Book Description
This volume presents a series of articles concerning current important topics in quantum chemistry. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology - Features detailed reviews written by leading international researchers
Author: Pratim Kumar Chattaraj Publisher: John Wiley & Sons ISBN: 1119684021 Category : Science Languages : en Pages : 451
Book Description
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.
Author: Jiang Wu Publisher: Springer Science & Business Media ISBN: 1461481309 Category : Technology & Engineering Languages : en Pages : 383
Book Description
A quantum dot molecule (QDM) is composed of two or more closely spaced quantum dots or “artificial atoms.” In recent years, QDMs have received much attention as an emerging new artificial quantum system. The interesting and unique coupling and energy transfer processes between the “artificial atoms” could substantially extend the range of possible applications of quantum nanostructures. This book reviews recent advances in the exciting and rapidly growing field of QDMs via contributions from some of the most prominent researchers in this scientific community. The book explores many interesting topics such as the epitaxial growth of QDMs, spectroscopic characterization, and QDM transistors, and bridges between the fundamental physics of novel materials and device applications for future information technology. Both theoretical and experimental approaches are considered. Quantum Dot Molecules can be recommended for electrical engineering and materials science department courses on the science and design of advanced and future electronic and optoelectronic devices.
Author: David A. Dixon Publisher: Elsevier ISBN: 0323850707 Category : Science Languages : en Pages : 286
Book Description
Annual Reports in Computational Chemistry, Volume 17 provides timely and critical reviews on important topics in computational chemistry. Topics covered in the series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Includes timely discussions on quantum chemistry and molecular mechanics - Covers force fields, chemical education, and more - Presents the latest in chemical education and applications in both academic and industrial settings
Author: Ameenah Al-Ahmadi Publisher: BoD – Books on Demand ISBN: 9535106481 Category : Science Languages : en Pages : 482
Book Description
The book "Fingerprints in the optical and transport properties of quantum dots" provides novel and efficient methods for the calculation and investigating of the optical and transport properties of quantum dot systems. This book is divided into two sections. In section 1 includes ten chapters where novel optical properties are discussed. In section 2 involve eight chapters that investigate and model the most important effects of transport and electronics properties of quantum dot systems This is a collaborative book sharing and providing fundamental research such as the one conducted in Physics, Chemistry, Material Science, with a base text that could serve as a reference in research by presenting up-to-date research work on the field of quantum dot systems.
Author: Pratim Kumar Chattaraj Publisher: Elsevier ISBN: 0128231017 Category : Science Languages : en Pages : 446
Book Description
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: Monika Musial Publisher: Elsevier ISBN: 0443185956 Category : Science Languages : en Pages : 438
Book Description
Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more. - Updates on the latest developments and performance of SAPT - Presents key theory and applications of high precision calculations for few electron systems - Includes discussions on the development and applications of the DFT approach
Author: K.D. Sen
Author: K.D. Sen
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Author: Pratim Kumar Chattaraj
Author: Jiang Wu
Author: Heribert Reis
Author: David A. Dixon
Author: Ameenah Al-Ahmadi
Author: Pratim Kumar Chattaraj
Author: Monika Musial