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

Tanmoy Chakraborty,Ramon Carbo-Dorca
Theoretical and Quantum Chemistry at the Dawn of the 21st Century Book PDF

Author : Tanmoy Chakraborty,Ramon Carbo-Dorca
Publisher : CRC Press
Page : 635 pages
File Size : 43,5 Mb
Release : 2018-06-19
Category : Science
ISBN : 9781351170949

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Theoretical and Quantum Chemistry at the Dawn of the 21st Century by Tanmoy Chakraborty,Ramon Carbo-Dorca Pdf

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.

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

Tanmoy Chakraborty,Ramon Carbo-Dorca
Theoretical and Quantum Chemistry at the Dawn of the 21st Century Book PDF

Author : Tanmoy Chakraborty,Ramon Carbo-Dorca
Publisher : CRC Press
Page : 720 pages
File Size : 50,8 Mb
Release : 2018-06-19
Category : Science
ISBN : 9781351170956

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Theoretical and Quantum Chemistry at the Dawn of the 21st Century by Tanmoy Chakraborty,Ramon Carbo-Dorca Pdf

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

Anonim
Advances in Quantum Chemistry Book PDF

Author : Anonim
Publisher : Elsevier
Page : 400 pages
File Size : 51,6 Mb
Release : 2023-09-28
Category : Science
ISBN : 9780443186646

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Advances in Quantum Chemistry by Anonim Pdf

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

Anonim
State of The Art of Molecular Electronic Structure Computations Correlation Methods Basis Sets and More Book PDF

Author : Anonim
Publisher : Academic Press
Page : 360 pages
File Size : 54,7 Mb
Release : 2019-09-07
Category : Science
ISBN : 9780128161753

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

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

Nanotechnology-Enhanced Solid Materials

Lionello Pogliani,Ann Rose Abraham,A. K. Haghi,Prabhat Ranjan
Nanotechnology Enhanced Solid Materials Book PDF

Author : Lionello Pogliani,Ann Rose Abraham,A. K. Haghi,Prabhat Ranjan
Publisher : CRC Press
Page : 324 pages
File Size : 54,5 Mb
Release : 2023-09-08
Category : Technology & Engineering
ISBN : 9781000775662

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Nanotechnology-Enhanced Solid Materials by Lionello Pogliani,Ann Rose Abraham,A. K. Haghi,Prabhat Ranjan Pdf

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.

Advances in the Theory of Atomic and Molecular Systems

Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson
Advances in the Theory of Atomic and Molecular Systems Book PDF

Author : Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 448 pages
File Size : 51,8 Mb
Release : 2009-09-30
Category : Science
ISBN : 9789048125968

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Advances in the Theory of Atomic and Molecular Systems by Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson Pdf

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.

Mathematics Applied to Engineering in Action

Nazmul Islam,Satya Bir Singh,Prabhat Ranjan,A. K. Haghi
Mathematics Applied to Engineering in Action Book PDF

Author : Nazmul Islam,Satya Bir Singh,Prabhat Ranjan,A. K. Haghi
Publisher : CRC Press
Page : 244 pages
File Size : 47,6 Mb
Release : 2021-03-21
Category : Technology & Engineering
ISBN : 9781000089837

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Mathematics Applied to Engineering in Action by Nazmul Islam,Satya Bir Singh,Prabhat Ranjan,A. K. Haghi Pdf

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.

Conceptual Density Functional Theory and Its Application in the Chemical Domain

Nazmul Islam,Savas Kaya
Conceptual Density Functional Theory and Its Application in the Chemical Domain Book PDF

Author : Nazmul Islam,Savas Kaya
Publisher : CRC Press
Page : 404 pages
File Size : 40,7 Mb
Release : 2018-06-13
Category : Mathematics
ISBN : 9781351360241

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Conceptual Density Functional Theory and Its Application in the Chemical Domain by Nazmul Islam,Savas Kaya Pdf

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.

Quantum Nanochemistry, Volume One

Mihai V. Putz
Quantum Nanochemistry Volume One Book PDF

Author : Mihai V. Putz
Publisher : CRC Press
Page : 651 pages
File Size : 54,5 Mb
Release : 2016-03-30
Category : Science
ISBN : 9781498729536

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Quantum Nanochemistry, Volume One by Mihai V. Putz Pdf

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.

Chemistry, Quantum Mechanics and Reductionism

H. Primas
Chemistry Quantum Mechanics and Reductionism Book PDF

Author : H. Primas
Publisher : Springer Science & Business Media
Page : 468 pages
File Size : 47,6 Mb
Release : 2013-11-11
Category : Science
ISBN : 9783662113141

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Chemistry, Quantum Mechanics and Reductionism by H. Primas Pdf

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.

Contemporary Quantum Chemistry

J. Goodisman
Contemporary Quantum Chemistry Book PDF

Author : J. Goodisman
Publisher : Springer Science & Business Media
Page : 380 pages
File Size : 47,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781468422689

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Contemporary Quantum Chemistry by J. Goodisman Pdf

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 Five

Mihai V. Putz
Quantum Nanochemistry Volume Five Book PDF

Author : Mihai V. Putz
Publisher : CRC Press
Page : 622 pages
File Size : 40,9 Mb
Release : 2016-04-27
Category : Medical
ISBN : 9781498729574

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Quantum Nanochemistry, Volume Five by Mihai V. Putz Pdf

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

Mihai V. Putz
Quantum Nanochemistry Volume Two Book PDF

Author : Mihai V. Putz
Publisher : CRC Press
Page : 548 pages
File Size : 54,6 Mb
Release : 2016-03-30
Category : Science
ISBN : 9781498729543

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Quantum Nanochemistry, Volume Two by Mihai V. Putz Pdf

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

Mihai V. Putz
Quantum Nanochemistry Volume Four Book PDF

Author : Mihai V. Putz
Publisher : CRC Press
Page : 686 pages
File Size : 41,9 Mb
Release : 2016-03-30
Category : Science
ISBN : 9781498729567

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Quantum Nanochemistry, Volume Four by Mihai V. Putz Pdf

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

Mihai V. Putz
Quantum Nanochemistry Volume Three Book PDF

Author : Mihai V. Putz
Publisher : CRC Press
Page : 579 pages
File Size : 41,5 Mb
Release : 2016-03-30
Category : Science
ISBN : 9781498729550

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Quantum Nanochemistry, Volume Three by Mihai V. Putz Pdf

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