Relativistic Methods For Chemists
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Relativistic Methods For Chemists
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Author : Maria Barysz
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-04-15
Relativistic Methods For Chemists written by Maria Barysz and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-04-15 with Science categories.
“Relativistic Methods for Chemists”, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element’s chemistry. The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation. This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.
Relativistic Quantum Chemistry
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Author : Markus Reiher
language : en
Publisher: John Wiley & Sons
Release Date : 2009-02-17
Relativistic Quantum Chemistry written by Markus Reiher and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-02-17 with Science categories.
"Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists." --Book Jacket.
Computational Methods In Lanthanide And Actinide Chemistry
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Author : Michael Dolg
language : en
Publisher: John Wiley & Sons
Release Date : 2015-02-17
Computational Methods In Lanthanide And Actinide Chemistry written by Michael Dolg and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-02-17 with Science categories.
The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems. Topics covered include: Relativistic configuration interaction calculations for lanthanide and actinide anions Study of actinides by relativistic coupled cluster methods Relativistic all-electron approaches to the study of f- element chemistry Relativistic pseudopotentials and their applications Gaussian basis sets for lanthanide and actinide elements Applied computational actinide chemistry This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.
Mathematical Models And Methods For Ab Initio Quantum Chemistry
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Author : M. Defranceschi
language : en
Publisher: Springer Science & Business Media
Release Date : 2000-11-16
Mathematical Models And Methods For Ab Initio Quantum Chemistry written by M. Defranceschi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-11-16 with Science categories.
On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.
Handbook Of Relativistic Quantum Chemistry
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Author : Wenjian Liu
language : en
Publisher: Springer
Release Date : 2016-06-15
Handbook Of Relativistic Quantum Chemistry written by Wenjian Liu and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-06-15 with Science categories.
This handbook covers new methodological developments and applications of relativistic quantum chemistry. It also pays attention to the foundation of relativistic quantum mechanics and addresses a number of fundamental issues that have not been covered by any book. For instance, what is the appropriate relativistic many-electron Hamiltonian? How to do relativistic explicit/local correlation? How to formulate relativistic properties? How to combine double-group and time-reversal symmetries? How to do QED calculations for molecules? Just to name a few. This book aims to establish the big picture of relativistic molecular quantum mechanics, ranging from pedagogic introduction for uninitiated readers, advanced methodologies and efficient algorithms for experts, to possible future perspectives, such that the reader knows when/how to apply/develop the methodologies. This self-contained two-volume book can be regarded as a supplement to the three-volume "Handbook of Computational Chemistry", which contains no relativity at all. It is to be composed of 6 sections with different chapters (will be further expanded), each of which is to be written by the most active experts, who will be invited upon approval of this proposal.
Concepts And Methods In Modern Theoretical Chemistry
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Author : Swapan Kumar Ghosh
language : en
Publisher: CRC Press
Release Date : 2019-09-23
Concepts And Methods In Modern Theoretical Chemistry written by Swapan Kumar Ghosh and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-09-23 with categories.
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 initioquantum 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 DFT Quantum 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 reactions Nucleation, quantum Brownian motion, and the third law of thermodynamics Transport properties of binary mixtures 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 book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.
Relativistic Quantum Chemistry
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Author : Markus Reiher
language : en
Publisher: John Wiley & Sons
Release Date : 2009-05-13
Relativistic Quantum Chemistry written by Markus Reiher and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-05-13 with Science categories.
Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.
Exploring Chemistry With Electronic Structure Methods
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Author : James B. Foresman
language : en
Publisher:
Release Date : 1996
Exploring Chemistry With Electronic Structure Methods written by James B. Foresman and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Computers categories.
Advances In Methods And Applications Of Quantum Systems In Chemistry Physics And Biology
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Author : Ireneusz Grabowski
language : en
Publisher: Springer Nature
Release Date : 2024-06-01
Advances In Methods And Applications Of Quantum Systems In Chemistry Physics And Biology written by Ireneusz Grabowski and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-06-01 with Science categories.
This book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Toruń, Poland, in June 2022. The book reviews significant advances in concepts, methods, and applications of quantum systems in a broad variety of areas in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid state structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics, and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems. This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state of the art and novel trends in quantum chemistry, physics, and biology, and their applications.
Ab Initio Methods In Quantum Chemistry Volume 67 Part 1
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Author : K. P. Lawley
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-08
Ab Initio Methods In Quantum Chemistry Volume 67 Part 1 written by K. P. Lawley and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-08 with Science categories.
The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.