Relativistic Methods For Chemists

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Relativistic Methods for Chemists

Maria Barysz,Yasuyuki Ishikawa
Relativistic Methods for Chemists Book PDF

Author : Maria Barysz,Yasuyuki Ishikawa
Publisher : Springer Science & Business Media
Page : 622 pages
File Size : 49,9 Mb
Release : 2010-04-15
Category : Science
ISBN : 9781402099755

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Relativistic Methods for Chemists by Maria Barysz,Yasuyuki Ishikawa Pdf

“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 Effects in Chemistry, Theory and Techniques and Relativistic Effects in Chemistry

Krishnan Balasubramanian
Relativistic Effects in Chemistry Theory and Techniques and Relativistic Effects in Chemistry Book PDF

Author : Krishnan Balasubramanian
Publisher : Wiley-Interscience
Page : 326 pages
File Size : 54,8 Mb
Release : 1997-04-21
Category : Science
ISBN : UOM:39015041093108

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Relativistic Effects in Chemistry, Theory and Techniques and Relativistic Effects in Chemistry by Krishnan Balasubramanian Pdf

E = mc2 and the Periodic Table . . . RELATIVISTIC EFFECTS IN CHEMISTRY This century's most famous equation, Einstein's special theory of relativity, transformed our comprehension of the nature of time and matter. Today, making use of the theory in a relativistic analysis of heavy molecules, that is, computing the properties and nature of electrons, is the work of chemists intent on exploring the mysteries of minute particles. The first work of its kind, Relativistic Effects in Chemistry details the computational and analytical methods used in studying the relativistic effects in chemical bonding as well as the spectroscopic properties of molecules containing very heavy atoms. The first of two independent volumes, Part A: Theory and Techniques describes the basic techniques of relativistic quantum chemistry. Its systematic five-part format begins with a detailed exposition of Einstein's special theory of relativity, the significance of relativity in chemistry, and the nature of relativistic effects, especially with molecules containing both main group atoms and transition metal atoms. Chapter 3 discusses the fundamentals of relativistic quantum mechanics starting from the Klein-Gordon equation through such advanced constructs as the Breit-Pauli and Dirac multielectron Hamiltonian. Modern computational techniques, of importance with problems involving very heavy molecules, are outlined in Chapter 4. These include the relativistic effective core potentials, ab initio CASSCF, CI, and RCI techniques. Chapter 5 describes relativistic symmetry using the double group symmetry of molecules and the classification of relativistic electronic states and is of special importance to chemists or spectroscopists interested in computing or analyzing electronic states of molecules containing very heavy atoms. An exceptional introduction to one of chemistry's foremost analytical techniques, Relativistic Effects in Chemistry is also evidence of the still unending reverberations of Einstein's revolutionary theory.

Introduction to Relativistic Quantum Chemistry

Kenneth G. Dyall,Knut Faegri Jr.
Introduction to Relativistic Quantum Chemistry Book PDF

Author : Kenneth G. Dyall,Knut Faegri Jr.
Publisher : Oxford University Press
Page : 544 pages
File Size : 54,5 Mb
Release : 2007-04-19
Category : Science
ISBN : 9780190286378

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Introduction to Relativistic Quantum Chemistry by Kenneth G. Dyall,Knut Faegri Jr. Pdf

This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.

Relativistic Quantum Chemistry

Markus Reiher,Alexander Wolf
Relativistic Quantum Chemistry Book PDF

Author : Markus Reiher,Alexander Wolf
Publisher : John Wiley & Sons
Page : 773 pages
File Size : 45,9 Mb
Release : 2015-01-12
Category : Science
ISBN : 9783527334155

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Relativistic Quantum Chemistry by Markus Reiher,Alexander Wolf Pdf

Einstein proposed his theory of special relativity in 1905. For a long time it was believed that this theory has no significant impact on chemistry. This view changed in the 1970s when it was realized that (nonrelativistic) Schrodinger quantum mechanics yields results on molecular properties that depart significantly from experimental results. Especially when heavy elements are involved, these quantitative deviations can be so large that qualitative chemical reasoning and understanding is affected. For this to grasp the appropriate many-electron theory has rapidly evolved. Nowadays relativistic approaches are routinely implemented and applied in standard quantum chemical software packages. As it is essential for chemists and physicists to understand relativistic effects in molecules, the first edition of "Relativistic Quantum Chemistry - The fundamental Theory of Molecular Science" had set out to provide a concise, comprehensive, and complete presentation of this theory. This second edition expands on some of the latest developments in this fascinating field. The text retains its clear and consistent style, allowing for a readily accessible overview of the complex topic. It is also self-contained, building on the fundamental equations and providing the mathematical background necessary. While some parts of the text have been restructured for the sake of clarity a significant amount of new content has also been added. This includes, for example, an in-depth discussion of the Brown-Ravenhall disease, of spin in current-density functional theory, and of exact two-component methods and its local variants. A strength of the first edition of this textbook was its list of almost 1000 references to the original research literature, which has made it a valuable reference also for experts in the field. In the second edition, more than 100 additional key references have been added - most of them considering the recent developments in the field. Thus, the book is a must-have for everyone entering the field, as well as for experienced researchers searching for a consistent review.

Relativistic Effects in Chemistry, Theory and Techniques and Relativistic Effects in Chemistry

Krishnan Balasubramanian
Relativistic Effects in Chemistry Theory and Techniques and Relativistic Effects in Chemistry Book PDF

Author : Krishnan Balasubramanian
Publisher : Wiley-Interscience
Page : 301 pages
File Size : 55,7 Mb
Release : 1997-04-21
Category : Science
ISBN : 047130400X

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Relativistic Effects in Chemistry, Theory and Techniques and Relativistic Effects in Chemistry by Krishnan Balasubramanian Pdf

E = mc2 and the Periodic Table . . . RELATIVISTIC EFFECTS IN CHEMISTRY This century's most famous equation, Einstein's special theory of relativity, transformed our comprehension of the nature of time and matter. Today, making use of the theory in a relativistic analysis of heavy molecules, that is, computing the properties and nature of electrons, is the work of chemists intent on exploring the mysteries of minute particles. The first work of its kind, Relativistic Effects in Chemistry details the computational and analytical methods used in studying the relativistic effects in chemical bonding as well as the spectroscopic properties of molecules containing very heavy atoms. The first of two independent volumes, Part A: Theory and Techniques describes the basic techniques of relativistic quantum chemistry. Its systematic five-part format begins with a detailed exposition of Einstein's special theory of relativity, the significance of relativity in chemistry, and the nature of relativistic effects, especially with molecules containing both main group atoms and transition metal atoms. Chapter 3 discusses the fundamentals of relativistic quantum mechanics starting from the Klein-Gordon equation through such advanced constructs as the Breit-Pauli and Dirac multielectron Hamiltonian. Modern computational techniques, of importance with problems involving very heavy molecules, are outlined in Chapter 4. These include the relativistic effective core potentials, ab initio CASSCF, CI, and RCI techniques. Chapter 5 describes relativistic symmetry using the double group symmetry of molecules and the classification of relativistic electronic states and is of special importance to chemists or spectroscopists interested in computing or analyzing electronic states of molecules containing very heavy atoms. An exceptional introduction to one of chemistry's foremost analytical techniques, Relativistic Effects in Chemistry is also evidence of the still unending reverberations of Einstein's revolutionary theory.

Recent Advances in Relativistic Molecular Theory

Kimihiko Hirao,Yasuyuki Ishikawa
Recent Advances in Relativistic Molecular Theory Book PDF

Author : Kimihiko Hirao,Yasuyuki Ishikawa
Publisher : World Scientific
Page : 343 pages
File Size : 51,6 Mb
Release : 2004
Category : Science
ISBN : 9789812387097

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Recent Advances in Relativistic Molecular Theory by Kimihiko Hirao,Yasuyuki Ishikawa Pdf

Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schr”dinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20?25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory.

Methods in Computational Chemistry

Stephen Wilson
Methods in Computational Chemistry Book PDF

Author : Stephen Wilson
Publisher : Springer Science & Business Media
Page : 302 pages
File Size : 50,9 Mb
Release : 2013-11-11
Category : Science
ISBN : 9781461307112

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Methods in Computational Chemistry by Stephen Wilson Pdf

Thisvolume isdevotedtomethodsfor thestudyoftheeffectsofrelativity on theelectronicstructure ofatomsand molecules. The accurate descrip tionofrelativisticeffectsinheavyatomshaslongbeenrecognizedasoneof the central problems ofatomic physics. Contemporary relativistic atomic structure calculations can be performed almost routinely. Recent years have seen agrowinginterestin thestudyoftheeffects ofrelativityon the structureofmolecules. Even for molecularsystemscontainingatoms from thesecondrowoftheperiodictable theenergyassociatedwith relativistic effects is often larger than that arising from electron correlation. For moleculescontainingheavieratoms relativistic effects become increasingly important, andforsystemscontainingveryheavyatomsrelativityisknown todominatemanychemicalproperties. In this volum, one of the pioneers of relativistic atomic structure calculations, Ian P. Grant, providesadetailedsurveyofthecomputational techniquesemployedincontemporarystudiesoftheeffectsofrelativityon atomicstructure. Thisisanareaofresearchinwhichcalculationscanoften lead to a particularly impressive degreeofagreement between theoryand experiment. Furthermore, theseatomicstudies haveprovided manyofthe foundations of a fully relativistic quantum chemistry. However, the spherical symmetry ofatoms allows significantsimplificationsto bemade in their quantum mechanical treatment, simplifications which are not possibleinstudiesofmolecules. Inparticular, as is wellknown from non relativistictheoriesofmolecularelectronicstructure, itisalmostobligatory to invoke the algebraic approximation in molecular work and use finite basis set expansions. The problem of describing relativistic effects in molecules is addressed in Chapter2 by Stephen Wilson. This chapter is devotedtoab initiorelativisticmolecularstructurecalculationsinwhichall electrons are explicitly considered. The problem of induding relativistic effects in molecular studies is also addressed in Chapters3 and 4. In Chapter 3, Odd Gropen describes the use of relativistic effective core ix x Preface potentials in calculations on molecular systems involving heavy atoms. This approach can lead to more tractable algorithms than the methods described in Chapter2 and thus significantly extends the range of applications. The use of semiempirical methods has yielded a wealth of informationabouttheinfluenceofrelativityonthechemistryoftheheavier elements. Thisimportantarea is reviewed inChapter4 by Pekka Pyykk6. Finally, inChapter5, Harry M."

Relativistic Quantum Chemistry

Markus Reiher,Alexander Wolf
Relativistic Quantum Chemistry Book PDF

Author : Markus Reiher,Alexander Wolf
Publisher : John Wiley & Sons
Page : 780 pages
File Size : 52,7 Mb
Release : 2009-02-17
Category : Science
ISBN : 9783527312924

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Relativistic Quantum Chemistry by Markus Reiher,Alexander Wolf Pdf

"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.

Relativistic Electronic Structure Theory

Anonim
Relativistic Electronic Structure Theory Book PDF

Author : Anonim
Publisher : Elsevier
Page : 804 pages
File Size : 42,7 Mb
Release : 2004-03-05
Category : Science
ISBN : 0080540473

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Relativistic Electronic Structure Theory by Anonim Pdf

The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory - Many leaders from the field of theoretical chemistry have contributed to the TCC series - Will no doubt become a standard text for scientists in this field.

Handbook of Relativistic Quantum Chemistry

Wenjian Liu
Handbook of Relativistic Quantum Chemistry Book PDF

Author : Wenjian Liu
Publisher : Springer
Page : 0 pages
File Size : 41,6 Mb
Release : 2016-06-15
Category : Science
ISBN : 364240765X

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Handbook of Relativistic Quantum Chemistry by Wenjian Liu Pdf

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.

Theoretical Chemistry and Physics of Heavy and Superheavy Elements

U. Kaldor,Stephen Wilson
Theoretical Chemistry and Physics of Heavy and Superheavy Elements Book PDF

Author : U. Kaldor,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 580 pages
File Size : 51,6 Mb
Release : 2013-06-29
Category : Science
ISBN : 9789401701051

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Theoretical Chemistry and Physics of Heavy and Superheavy Elements by U. Kaldor,Stephen Wilson Pdf

Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the behaviour of their fundamental components, electrons and nudeL For heavy atoms and molecules containing them, the electrons can move at speeds which represent a substantial fraction of the speed of light, and thus relativity must be taken into account. Relativistic quantum mechanics therefore provides the basic formalism for calculating the properties of heavy-atom systems. The purpose of this book is to provide a detailed description of the application of relativistic quantum mechanics to the many-body prob lem in the theoretical chemistry and physics of heavy and superheavy elements. Recent years have witnessed a continued and growing interest in relativistic quantum chemical methods and the associated computa tional algorithms which facilitate their application. This interest is fu elled by the need to develop robust, yet efficient theoretical approaches, together with efficient algorithms, which can be applied to atoms in the lower part of the Periodic Table and, more particularly, molecules and molecular entities containing such atoms. Such relativistic theories and computational algorithms are an essential ingredient for the description of heavy element chemistry, becoming even more important in the case of superheavy elements. They are destined to become an indispensable tool in the quantum chemist's armoury. Indeed, since relativity influences the structure of every atom in the Periodic Table, relativistic molecular structure methods may replace in many applications the non-relativistic techniques widely used in contemporary research.

Relativistic Quantum Theory of Atoms and Molecules

Ian P Grant
Relativistic Quantum Theory of Atoms and Molecules Book PDF

Author : Ian P Grant
Publisher : Springer Science & Business Media
Page : 800 pages
File Size : 54,7 Mb
Release : 2007-04-15
Category : Science
ISBN : 9780387350691

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Relativistic Quantum Theory of Atoms and Molecules by Ian P Grant Pdf

This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.

Relativistic Effects in Atoms, Molecules, and Solids

G.L. Malli
Relativistic Effects in Atoms Molecules and Solids Book PDF

Author : G.L. Malli
Publisher : Springer Science & Business Media
Page : 539 pages
File Size : 40,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461335962

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Relativistic Effects in Atoms, Molecules, and Solids by G.L. Malli Pdf

The NATO Advanced Study Institute (ASI) on "Relativistic Effects in Atoms, Molecules and Solids" cosponsored by Simon Fraser University (SFU) and Natural Sciences and Engineering Research Council of Canada (NSERC) was held at the University of British Columbia (UBC) , Van couver, Canada from August 10th until August 21st, 1981. A total of 77 lecturers and students with diverse backgrounds in Chemistry, Physics, Mathematics and various interdisciplinary subjects attended the ASI. In the proposal submitted to NATO for financial support for this ASI, it was suggested that recent impressive experimental developments coupled with the availability of sophisticated computer technology for detailed investigation of the relativistic structure of atoms, molecules and solids would provide an excellent testing ground for the validity and accuracy of the theoretical treatment of the rela tivistic many-electron systems involving medium and heavy atoms. Such systems are also of interest to the current energy crisis because of their usage for photovoltaic devices, nuclear fuels (UF6), fusion lasers (Xe*2)' catalysts for solar energy conversion, etc.

Relativistic Theory of Atoms and Molecules II

Pekka Pyykkö
Relativistic Theory of Atoms and Molecules II Book PDF

Author : Pekka Pyykkö
Publisher : Springer Science & Business Media
Page : 486 pages
File Size : 50,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642514883

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Relativistic Theory of Atoms and Molecules II by Pekka Pyykkö Pdf

Relativistic effects are of major importance for understan- ding the properties of heavier atoms and molecules. This book is still the only comprehensive bibliography on related calculations. The material is organized by subject into ta- bles containing a concise characterization. Together with Volume I (Lecture Notes in Chemistry Vol. 41, ISBN 3-540-17167-3) the literature until 1992 is now covered and 6577 references, with titles, are given in the two books. The book will provide aconvenient reference for theoretical chemists and atomic and molecular physicists interested in the properties of heavier elements. Contents: Introduction - One-particle problems - Quantum electrodynamical effects - Multielectron atoms: methods - Multielectron atoms: results - Symmetry - Molecular calcula- tions - Solid-state theory - Relativistic effects and heavy- element chemistry - Corrections to Volume I - Some comments on notations and terminology - List of acronyms and symbols - Bibliography.

Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology

Alexander V. Glushkov,Olga Yu. Khetselius,Jean Maruani,Erkki Brändas
Advances in Methods and Applications of Quantum Systems in Chemistry Physics and Biology Book PDF

Author : Alexander V. Glushkov,Olga Yu. Khetselius,Jean Maruani,Erkki Brändas
Publisher : Springer Nature
Page : 358 pages
File Size : 48,8 Mb
Release : 2021-06-29
Category : Science
ISBN : 9783030683146

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Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology by Alexander V. Glushkov,Olga Yu. Khetselius,Jean Maruani,Erkki Brändas Pdf

This book reviews the most significant advances in concepts, methods, and applications of quantum systems in a broad variety of problems in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid 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. The book contains peer-reviewed contributions written by leading experts in the fields and based on the presentations given at the Twenty-Fourth International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Odessa, Ukraine, in August 2019. 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, biology, and their applications.