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

Author : Tanmoy Chakraborty
Publisher : CRC Press
ISBN 13 : 1351170945
Total Pages : 635 pages
Book Rating : 4.49/5 ( download)

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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 635 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.

Author : Tanmoy Chakraborty
Publisher : CRC Press
ISBN 13 : 1351170953
Total Pages : 720 pages
Book Rating : 4.56/5 ( download)

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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.

Author :
Publisher : Elsevier
ISBN 13 : 0443186642
Total Pages : 400 pages
Book Rating : 4.46/5 ( download)

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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

Author :
Publisher : Academic Press
ISBN 13 : 0128161752
Total Pages : 360 pages
Book Rating : 4.53/5 ( download)

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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

Author : Piotr Piecuch
Publisher : Springer Science & Business Media
ISBN 13 : 9048125960
Total Pages : 448 pages
Book Rating : 4.68/5 ( download)

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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.

Author : Lionello Pogliani
Publisher : CRC Press
ISBN 13 : 1000775666
Total Pages : 324 pages
Book Rating : 4.62/5 ( download)

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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.

Author : Nazmul Islam
Publisher : CRC Press
ISBN 13 : 1000089835
Total Pages : 244 pages
Book Rating : 4.37/5 ( download)

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Download or read book Mathematics Applied to Engineering in Action written by Nazmul Islam and published by CRC Press. This book was released on 2021-03-21 with total page 244 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.

Author : P.L. Christiansen
Publisher : Springer
ISBN 13 : 3540466290
Total Pages : 460 pages
Book Rating : 4.91/5 ( download)

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Download or read book Nonlinear Science at the Dawn of the 21st Century written by P.L. Christiansen and published by Springer. This book was released on 2008-01-11 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonlinear science is by now a well established field of research at the interface of many traditional disciplines and draws on the theoretical concepts developed in physics and mathematics. The present volume gathers the contributions of leading scientists to give the state of the art in many areas strongly influenced by nonlinear research, such as superconduction, optics, lattice dynamics, biology and biomolecular dynamics. While this volume is primarily intended for researchers working in the field care, has been taken that it will also be of benefit to graduate students or nonexpert scientist wishing to familiarize themselves with the current status of research.

Author : H. Primas
Publisher : Springer Science & Business Media
ISBN 13 : 3662113147
Total Pages : 468 pages
Book Rating : 4.41/5 ( download)

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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.

Author : Nazmul Islam
Publisher : CRC Press
ISBN 13 : 1351360248
Total Pages : 404 pages
Book Rating : 4.41/5 ( download)

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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.