Theoretical And Quantum Chemistry At The Dawn Of The 21st Century

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Theoretical and Quantum Chemistry at the Dawn of the 21st Century

Author : Tanmoy Chakraborty
Publisher : CRC Press
ISBN 13 : 1351170953
Total Pages : 720 pages
Book Rating : 4.3/5 (511 download)

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Book Synopsis Theoretical and Quantum Chemistry at the Dawn of the 21st Century by : Tanmoy Chakraborty

Download or read book Theoretical and Quantum Chemistry at the Dawn of the 21st Century written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2018-06-19 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

Advances in Quantum Chemistry

Author :
Publisher : Elsevier
ISBN 13 : 0443186642
Total Pages : 400 pages
Book Rating : 4.4/5 (431 download)

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Book Synopsis Advances in Quantum Chemistry by :

Download or read book Advances in Quantum Chemistry written by and published by Elsevier. This book was released on 2023-09-28 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the forefront of Electronic structure theory. Chapters in the updated release include Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model, Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over Slater orbitals, Hartree-Fock-Roothaan Theory of Molecular Compton Profiles Via Position Space Method, Analysis of Research Trend on the Molecular Integrals Over Slater Type Orbitals, An efficient approximation for accelerating convergence of numerical power series, Results for the 1D-Schroedinger equation, The aims and objectives of algebraic molecular orbital theory, and much more. Includes new theoretical methods Provides state-of-the art electron correlation, methods and effects Covers the challenge of excited electronic states

State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More

Author :
Publisher : Academic Press
ISBN 13 : 0128161752
Total Pages : 360 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More by :

Download or read book State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More written by and published by Academic Press. This book was released on 2019-09-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Advances in the Theory of Atomic and Molecular Systems

Author : Piotr Piecuch
Publisher : Springer Science & Business Media
ISBN 13 : 9048125960
Total Pages : 448 pages
Book Rating : 4.0/5 (481 download)

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Book Synopsis Advances in the Theory of Atomic and Molecular Systems by : Piotr Piecuch

Download or read book Advances in the Theory of Atomic and Molecular Systems written by Piotr Piecuch and published by Springer Science & Business Media. This book was released on 2009-09-30 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

Nanotechnology-Enhanced Solid Materials

Author : Lionello Pogliani
Publisher : CRC Press
ISBN 13 : 1000775666
Total Pages : 324 pages
Book Rating : 4.0/5 (7 download)

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Book Synopsis Nanotechnology-Enhanced Solid Materials by : Lionello Pogliani

Download or read book Nanotechnology-Enhanced Solid Materials written by Lionello Pogliani and published by CRC Press. This book was released on 2023-09-08 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: This new volume highlights the emergence and rapid development of nanotechnology-enhanced solid materials and the ways they have impacted almost every aspect of nanoengineering. The chapters explore the role of nanomaterials in industries in diverse applications, such as for insulation and reinforcement of composite materials. The book focuses on the design, synthesis, and properties of solid materials, presenting updated, practical, and systematic knowledge on the modification of nanomaterials. The topics include photovoltaic applications of solid carbons, mesoporous silica nanomaterials, smart biopolymer composites and polymer solids, graphene oxide as an emerging solid-based nanocomposite material, steady-state creep deformation, and more.

Mathematics Applied to Engineering in Action

Author : Nazmul Islam
Publisher : CRC Press
ISBN 13 : 1000089835
Total Pages : 222 pages
Book Rating : 4.0/5 ( download)

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Book Synopsis Mathematics Applied to Engineering in Action by : Nazmul Islam

Download or read book Mathematics Applied to Engineering in Action written by Nazmul Islam and published by CRC Press. This book was released on 2021-03-22 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematics Applied to Engineering in Action: Advanced Theories, Methods, and Models focuses on material relevant to solving the kinds of mathematical problems regularly confronted by engineers. This new volume explains how an engineer should properly define the physical and mathematical problem statements, choose the computational approach, and solve the problem by a proven reliable approach. It presents the theoretical background necessary for solving problems, including definitions, rules, formulas, and theorems on the particular theme. The book aims to apply advanced mathematics using real-world problems to illustrate mathematical ideas. This approach emphasizes the relevance of mathematics to engineering problems, helps to motivate the reader, and gives examples of mathematical concepts in a context familiar to the research students. The volume is intended for professors and instructors, scientific researchers, students, and industry professionals. It will help readers to choose the most appropriate mathematical modeling method to solve engineering problems.

Chemistry, Quantum Mechanics and Reductionism

Author : H. Primas
Publisher : Springer Science & Business Media
ISBN 13 : 3662113147
Total Pages : 468 pages
Book Rating : 4.6/5 (621 download)

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Book Synopsis Chemistry, Quantum Mechanics and Reductionism by : H. Primas

Download or read book Chemistry, Quantum Mechanics and Reductionism written by H. Primas and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to provide a deeper insight into the modern theories of molecular matter. It incorporates the most important developments which have taken place during the last decades and reflects the modern trend to abstraction. At the present state of the art we have acquired a fairly good knowledge of "how to. compute" small molecules us ing the methods of quantum chemistry. Yet, in spite of many statements to the contrary and many superficial discussions, the theoretical basis of chemistry and biology is not safely in our hands. It is all but impossible to summarize the modern developments of the theory of matter in nontechnical language. But I hope that I can give some feeling for the problems, the intellectual excitements and the wor ries of some theoreticians. I know very well that such an enterprise is a dangerous adventure and that one says that a clever scientist should take care of his reputation by barricading himself behind the safe wall of his speciality. This volume is not meant to be a textbook; in many respects it has complementary goals. For good and bad reasons, most textbooks ignore the historical and philosophical aspects and go ahead on the basis of crude simplifications; many even lie like the devil and do not shrink from naive indoctrination. Some sections of this book can be read as commentaries on our standard texts, they are intended to stir the waters with controversy.

Conceptual Density Functional Theory and Its Application in the Chemical Domain

Author : Nazmul Islam
Publisher : CRC Press
ISBN 13 : 1351360248
Total Pages : 404 pages
Book Rating : 4.3/5 (513 download)

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Book Synopsis Conceptual Density Functional Theory and Its Application in the Chemical Domain by : Nazmul Islam

Download or read book Conceptual Density Functional Theory and Its Application in the Chemical Domain written by Nazmul Islam and published by CRC Press. This book was released on 2018-06-13 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

Contemporary Quantum Chemistry

Author : J. Goodisman
Publisher : Springer Science & Business Media
ISBN 13 : 1468422685
Total Pages : 380 pages
Book Rating : 4.4/5 (684 download)

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Book Synopsis Contemporary Quantum Chemistry by : J. Goodisman

Download or read book Contemporary Quantum Chemistry written by J. Goodisman and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: Some knowledge of the principles of quantum mechanics and how they are applied to theoretical chemistry, it is generally agreed, should be part of the education of all chemists. This instruction in quantum chemistry is either added to the more traditional topics of physical chemistry or given separately; at Syracuse University it forms the third semester of the physical chemistry sequence. While a wide variety of textbooks and monographs on the subject of quantum chemistry exists, the author of the present text found that none of them was satisfactory for his purposes, i. e. , none fit his ideas of what subjects should be discussed and in what way. This book is presented with the hope that others with similar experiences will agree with him and endorse his conclusions. The undergraduate student to whom our attentions are directed is a chemistry major, but probably will not go on to graduate school in physical chemistry. He may take several more chemistry courses as an undergraduate and then seek a position in industry, or perhaps he will do graduate work in organic or inorganic chemistry. (Of course, one never stops hoping that, as a result of this first course, he will decide to learn more quantum chem istry.

Quantum Nanochemistry, Volume One

Author : Mihai V. Putz
Publisher : CRC Press
ISBN 13 : 1498729533
Total Pages : 651 pages
Book Rating : 4.4/5 (987 download)

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Book Synopsis Quantum Nanochemistry, Volume One by : Mihai V. Putz

Download or read book Quantum Nanochemistry, Volume One written by Mihai V. Putz and published by CRC Press. This book was released on 2016-03-30 with total page 651 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 1 of the 5-volume Quantum Nanochemistry set presents an overall perspective of nuclear, atomic, molecular, and solids structures, and the observability and quantum properties as based on the quantum principles in their various levels of applications, from Planck, Bohr, Einstein, Schrödinger, Hartree-Fock, up to Feynman Path Integral approaches. The volume presents in a balanced manner the fundamental and advanced concepts, principles, and models as well as their first and novel combinations and applications in modeling complex natural or designed phenomena.

Quantum Chemistry

Author : David B. Cook
Publisher : Imperial College Press
ISBN 13 : 1848162650
Total Pages : 276 pages
Book Rating : 4.8/5 (481 download)

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Book Synopsis Quantum Chemistry by : David B. Cook

Download or read book Quantum Chemistry written by David B. Cook and published by Imperial College Press. This book was released on 2008 with total page 276 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a presentation of a qualitative theory of chemical bonding stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to ?rationalize? the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, physical and inorganic chemistry.

Quantum Nanochemistry, Volume Five

Author : Mihai V. Putz
Publisher : CRC Press
ISBN 13 : 1498729576
Total Pages : 622 pages
Book Rating : 4.4/5 (987 download)

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Book Synopsis Quantum Nanochemistry, Volume Five by : Mihai V. Putz

Download or read book Quantum Nanochemistry, Volume Five written by Mihai V. Putz and published by CRC Press. This book was released on 2016-04-27 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 5 of the 5-volume Quantum Nanochemistry focuses on modeling and predicting of the enzyme kinetics and quantitative structure-activity relationships. It reveals the quantum implications to bio-organic and bio-inorganic systems, to enzyme kinetics, and to pharmacophore binding sites of chemical-biological interaction of molecules through cell membranes in targeting specific bindings modeled by celebrated QSARs (Quantitative Structure-Activity Relationships) here reshaped as Qu-SAR (Quantum Structure-Activity Relationships).

Quantum Nanochemistry, Volume Two

Author : Mihai V. Putz
Publisher : CRC Press
ISBN 13 : 1498729541
Total Pages : 548 pages
Book Rating : 4.4/5 (987 download)

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Book Synopsis Quantum Nanochemistry, Volume Two by : Mihai V. Putz

Download or read book Quantum Nanochemistry, Volume Two written by Mihai V. Putz and published by CRC Press. This book was released on 2016-03-30 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 2 of the 5-volume Quantum Nanochemistry presents in a balanced manner the fundamental and advanced concepts, principles, and models as well as their first and novel combinations and applications in quantum (physical) and chemical theory of atomic structure. It exposes the atom’s perspective of quantum structures, spanning its diverse analytical predictions by historical and in-depth quantum analysis of the atomic periodicities of the atomic radii, ionization potential, electron affinity, electronegativity, and chemical hardness, along with the recently consecrated electrophilicity and chemical action—as the main global reactivity indices are assessed when next judging the chemical reactivity through their associate principles.

Quantum Nanochemistry, Volume Four

Author : Mihai V. Putz
Publisher : CRC Press
ISBN 13 : 1498729568
Total Pages : 686 pages
Book Rating : 4.4/5 (987 download)

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Book Synopsis Quantum Nanochemistry, Volume Four by : Mihai V. Putz

Download or read book Quantum Nanochemistry, Volume Four written by Mihai V. Putz and published by CRC Press. This book was released on 2016-03-30 with total page 686 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 4 of the 5-volume Quantum Nanochemistry covers quantum (physical) chemical theory of solids and orderability and addresses the electronic order problems in the solid state viewed as a huge molecule in special quantum states, including also the bondonic treatment of the graphene nano-ribbons, along basic crystallographic principles, from geometrical-, to chemical- to physical- (x-ray) crystallography with featured examples, and energetic correlating symmetry discussion on orderability in nanochemical compounds.

Quantum Nanochemistry, Volume Three

Author : Mihai V. Putz
Publisher : CRC Press
ISBN 13 : 149872955X
Total Pages : 579 pages
Book Rating : 4.4/5 (987 download)

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Book Synopsis Quantum Nanochemistry, Volume Three by : Mihai V. Putz

Download or read book Quantum Nanochemistry, Volume Three written by Mihai V. Putz and published by CRC Press. This book was released on 2016-03-30 with total page 579 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 3 of the 5-volume Quantum Nanochemistry presents the chemical reactivity throughout the molecular structure in general and chemical bonding in particular by introducing the bondons as the quantum bosonic particles of the chemical field, localization, from Huckel to Density Functional expositions, especially in relation to how chemical princi

Advances in the Theory of Quantum Systems in Chemistry and Physics

Author : Philip E. Hoggan
Publisher : Springer Science & Business Media
ISBN 13 : 9400720769
Total Pages : 630 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis Advances in the Theory of Quantum Systems in Chemistry and Physics by : Philip E. Hoggan

Download or read book Advances in the Theory of Quantum Systems in Chemistry and Physics written by Philip E. Hoggan and published by Springer Science & Business Media. This book was released on 2011-11-16 with total page 630 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010. This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections: I. Fundamental Theory; II. Model Atoms; III. Atoms and Molecules with Exponential-Type Orbitals; IV. Density-Oriented Methods; V. Dynamics and Quantum Monte-Carlo Methodology; VI. Structure and Reactivity; VII. Complex Systems, Solids, Biophysics. Advances in the Theory of Quantum Systems in Chemistry and Physics is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010.

Neither Physics nor Chemistry

Author : Kostas Gavroglu
Publisher : MIT Press
ISBN 13 : 0262016184
Total Pages : 367 pages
Book Rating : 4.2/5 (62 download)

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Book Synopsis Neither Physics nor Chemistry by : Kostas Gavroglu

Download or read book Neither Physics nor Chemistry written by Kostas Gavroglu and published by MIT Press. This book was released on 2011-10-07 with total page 367 pages. Available in PDF, EPUB and Kindle. Book excerpt: The evolution of a discipline at the intersection of physics, chemistry, and mathematics. Quantum chemistry—a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics—emerged as a field of study in the 1920s. It was referred to by such terms as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics until the community agreed on the designation of quantum chemistry. In Neither Physics Nor Chemistry, Kostas Gavroglu and Ana Simões examine the evolution of quantum chemistry into an autonomous discipline, tracing its development from the publication of early papers in the 1920s to the dramatic changes brought about by the use of computers in the 1970s. The authors focus on the culture that emerged from the creative synthesis of the various traditions of chemistry, physics, and mathematics. They examine the concepts, practices, languages, and institutions of this new culture as well as the people who established it, from such pioneers as Walter Heitler and Fritz London, Linus Pauling, and Robert Sanderson Mulliken, to later figures including Charles Alfred Coulson, Raymond Daudel, and Per-Olov Löwdin. Throughout, the authors emphasize six themes: epistemic aspects and the dilemmas caused by multiple approaches; social issues, including academic politics, the impact of textbooks, and the forging of alliances; the contingencies that arose at every stage of the developments in quantum chemistry; the changes in the field when computers were available to perform the extraordinarily cumbersome calculations required; issues in the philosophy of science; and different styles of reasoning.