Simple Theorems Proofs And Derivations In Quantum Chemistry

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Simple Theorems, Proofs, and Derivations in Quantum Chemistry

Author : Istvan Mayer
Publisher : Springer Science & Business Media
ISBN 13 : 1475765193
Total Pages : 341 pages
Book Rating : 4.4/5 (757 download)

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Book Synopsis Simple Theorems, Proofs, and Derivations in Quantum Chemistry by : Istvan Mayer

Download or read book Simple Theorems, Proofs, and Derivations in Quantum Chemistry written by Istvan Mayer and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since 1983 I have been delivering lectures at Budapest University that are mainly attended by chemistry students who have already studied quantum chem istry in the amount required by the (undergraduate) chemistry curriculum of the University, and wish to acquire deeper insight in the field, possibly in prepara tion of a master's or Ph.D. thesis in theoretical chemistry. In such a situation, I have the freedom to discuss, in detail, a limited number of topics which I feel are important for one reason or another. The exact coverage may vary from year to year, but I usually concentrate on the general principles and theorems and other basic theoretical results which I foresee will retain their importance despite the rapid development of quantum chemistry. I commonly organize my lectures by treating the subject from the begin ning, without referring explicitly to any actual previous knowledge in quantum chemistry-only some familiarity with its goals, approaches and, to a lesser ex tent, techniques is supposed. I concentrate on the formulae and their derivation, assuming the audience essentially understands the reasons for deriving these results. This book is basically derived from the material of my lectures. The spe cial feature, distinguishing it from most other textbooks, is that all results are explicitly proved or derived, and the derivations are presented completely, step by step. True understanding of a theoretical result can be achieved only if one has gone through its derivation.

Ideas of Quantum Chemistry

Author : Lucjan Piela
Publisher : Elsevier
ISBN 13 : 0444642471
Total Pages : 798 pages
Book Rating : 4.4/5 (446 download)

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Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela

Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2020-01-11 with total page 798 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry, Volume One: From Quantum Physics to Chemistry shows how quantum mechanics is applied to molecular sciences to provide a theoretical foundation. Organized into digestible sections and written in an accessible style, it answers questions, highlighting the most important conclusions and essential mathematical formulae. Beginning with an introduction to the magic of quantum mechanics, the book goes on to review such key topics as the Schrödinger Equation, exact solutions, and fundamental approximate methods. The crucial concept of molecular shape is then discussed, followed by the motion of nuclei and the orbital model of electronic structure. This updated volume covers the latest developments in the field and can be used either on its own as a detailed introduction to quantum chemistry or in combination with Volume Two to give a complete overview of the field. - Provides fully updated coverage on an extensive range of both foundational and complex topics - Uses an innovative structure to emphasize relationships between topics and help readers tailor their own path through the book - Includes new sections on Time-Energy Uncertainty and Virial Theorem

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 2023-09-20 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

Multiconfigurational Quantum Chemistry

Author : Björn O. Roos
Publisher : John Wiley & Sons
ISBN 13 : 0470633468
Total Pages : 240 pages
Book Rating : 4.4/5 (76 download)

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Book Synopsis Multiconfigurational Quantum Chemistry by : Björn O. Roos

Download or read book Multiconfigurational Quantum Chemistry written by Björn O. Roos and published by John Wiley & Sons. This book was released on 2016-08-08 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.

Advanced Structural Inorganic Chemistry

Author : Wai-Kee Li
Publisher : OUP Oxford
ISBN 13 : 0191527149
Total Pages : 848 pages
Book Rating : 4.1/5 (915 download)

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Book Synopsis Advanced Structural Inorganic Chemistry by : Wai-Kee Li

Download or read book Advanced Structural Inorganic Chemistry written by Wai-Kee Li and published by OUP Oxford. This book was released on 2008-03-27 with total page 848 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a revised and updated English edition of a textbook that has grown out of several years of teaching. The term "inorganic" is used in a broad sense as the book covers the structural chemistry of representative elements (including carbon) in the periodic table, organometallics, coordination polymers, host-guest systems and supramolecular assemblies. Part I of the book reviews the basic bonding theories, including a chapter on computational chemistry. Part II introduces point groups and space groups and their chemical applications. Part III comprises a succinct account of the structural chemistry of the elements in the periodic table. It presents structure and bonding, generalizations of structural trends, crystallographic data, as well as highlights from the recent literature.

Problems in Structural Inorganic Chemistry

Author : Wai-Kee Li
Publisher :
ISBN 13 : 0198823908
Total Pages : 470 pages
Book Rating : 4.1/5 (988 download)

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Book Synopsis Problems in Structural Inorganic Chemistry by : Wai-Kee Li

Download or read book Problems in Structural Inorganic Chemistry written by Wai-Kee Li and published by . This book was released on 2019 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook offers over 400 problems and solutions in structural inorganic chemistry for senior undergraduates and beginning graduates. It is an updated companion text to Advanced Structural Inorganic Chemistry by the same authors. The new edition adds over 100 new problems and three new chapters on metal compounds and bioinorganic chemistry.

Advances in Quantum Chemical Topology Beyond QTAIM

Author : Juan I. Rodriguez
Publisher : Elsevier
ISBN 13 : 0323908926
Total Pages : 570 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Advances in Quantum Chemical Topology Beyond QTAIM by : Juan I. Rodriguez

Download or read book Advances in Quantum Chemical Topology Beyond QTAIM written by Juan I. Rodriguez and published by Elsevier. This book was released on 2022-12-06 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. - Provides a contemporary review of the extensions and application of QTAIM methods - Compiles all extensions of QTAIM in one place for easy reference - Includes a chapter with an Introduction to Quantum Chemistry - Presents complex information at a level accessible to those engaged in theoretical/computational chemistry

Theoretical and Computational Chemistry

Author : Juan Andrés Bort
Publisher : Publicacions de la Universitat Jaume I
ISBN 13 : 8480216158
Total Pages : 456 pages
Book Rating : 4.4/5 (82 download)

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Book Synopsis Theoretical and Computational Chemistry by : Juan Andrés Bort

Download or read book Theoretical and Computational Chemistry written by Juan Andrés Bort and published by Publicacions de la Universitat Jaume I. This book was released on 2007-07 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: Con esta obra se pretenden unificar los fundamentos, métodos y técnicas de la química teórica y computacional. Además, cabe comentar que la presente edición no sólo va dirigida a estudiantes de doctorado (a fin de proporcionarles un nivel adecuado para sus estudios), sino que la materia se trata de manera suficientemente detallada para que lectores no tan expertos puedan acceder a ella sin ninguna dificultad

Annual Reports in Computational Chemistry

Author :
Publisher : Elsevier
ISBN 13 : 044463682X
Total Pages : 438 pages
Book Rating : 4.4/5 (446 download)

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Book Synopsis Annual Reports in Computational Chemistry by :

Download or read book Annual Reports in Computational Chemistry written by and published by Elsevier. This book was released on 2015-11-29 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Quantum chemistry - Molecular mechanics - Force fields - Chemical education and applications in academic and industrial settings

Equilibrium Molecular Structures

Author : Jean Demaison
Publisher : CRC Press
ISBN 13 : 1439811350
Total Pages : 302 pages
Book Rating : 4.4/5 (398 download)

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Book Synopsis Equilibrium Molecular Structures by : Jean Demaison

Download or read book Equilibrium Molecular Structures written by Jean Demaison and published by CRC Press. This book was released on 2016-04-19 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these

Computational Chemistry and Molecular Modeling

Author : K. I. Ramachandran
Publisher : Springer Science & Business Media
ISBN 13 : 3540773045
Total Pages : 405 pages
Book Rating : 4.5/5 (47 download)

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Book Synopsis Computational Chemistry and Molecular Modeling by : K. I. Ramachandran

Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-05-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Quantum Crystallography

Author : Chérif Matta
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110565714
Total Pages : 265 pages
Book Rating : 4.1/5 (15 download)

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Book Synopsis Quantum Crystallography by : Chérif Matta

Download or read book Quantum Crystallography written by Chérif Matta and published by Walter de Gruyter GmbH & Co KG. This book was released on 2023-09-05 with total page 265 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum crystallography (QCr) is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. Written by leading experts in the field, this book describes original quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers quantum N-representability, Clinton equations, kernel energy method (KEM), and quantum theory of atoms in molecules (QTAIM) methods and their applications in crystallographic studies. Readers will be interested in the Foreword written by Nobel Laureate Ada Yonath and the Epilogue by noted science philosopher Olimpia Lombardi.

Applied Biopolymer Technology and Bioplastics

Author : Neha Kanwar Rawat
Publisher : CRC Press
ISBN 13 : 1000067432
Total Pages : 293 pages
Book Rating : 4.0/5 ( download)

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Book Synopsis Applied Biopolymer Technology and Bioplastics by : Neha Kanwar Rawat

Download or read book Applied Biopolymer Technology and Bioplastics written by Neha Kanwar Rawat and published by CRC Press. This book was released on 2021-03-29 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: With growing concern for the environment and the rising price of crude oil, there is increasing demand for non-petroleum-based polymers from renewable resources. Recognizing emerging developments in biopolymer systems research, this book brings together a number of key biopolymer and bioplastic topics in one place. The book highlights the importance and impact of eco-friendly green biopolymers and bioplastics, both environmentally and economically. It provides important insight into the diversity of polymers obtained directly from, or derived from, renewable resources. This volume, Applied Biopolymer Technology and Bioplastics: Sustainable Development by Green Engineering Materials, will be valuable for a broad audience of engineers and scientists, especially those designing with biopolymers and biodegradable plastics, or evaluating the options for switching from traditional plastics to biopolymers. The content of this book will prove useful for students, researchers, and professionals working in the field of green technology.

Hybrid Methods of Molecular Modeling

Author : Andrei L. Tchougréeff
Publisher : Springer Science & Business Media
ISBN 13 : 1402081898
Total Pages : 360 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Hybrid Methods of Molecular Modeling by : Andrei L. Tchougréeff

Download or read book Hybrid Methods of Molecular Modeling written by Andrei L. Tchougréeff and published by Springer Science & Business Media. This book was released on 2008-08-01 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The book presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code.

Bond Orders and Energy Components

Author : István Mayer
Publisher : CRC Press
ISBN 13 : 1315357208
Total Pages : 204 pages
Book Rating : 4.3/5 (153 download)

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Book Synopsis Bond Orders and Energy Components by : István Mayer

Download or read book Bond Orders and Energy Components written by István Mayer and published by CRC Press. This book was released on 2016-10-14 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt: While modern computational methods can provide us with the wave function of a molecule in numerical form, most computer programs lack the sophisticated tools needed to extract chemical concepts from these wave functions. Saving researchers vast time and potential confusion, this volume collects and organizes those validated tools currently scattered throughout the literature and details their application. It provides immediate access for those needing to calculate such critical factors as bond order and valence indices, and atomic and diatomic contributions to molecular energy. Supporting material is available for download from the authors' continually updated website.

Mathematics for Quantum Chemistry

Author : Jay Martin Anderson
Publisher : Courier Corporation
ISBN 13 : 0486151484
Total Pages : 177 pages
Book Rating : 4.4/5 (861 download)

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Book Synopsis Mathematics for Quantum Chemistry by : Jay Martin Anderson

Download or read book Mathematics for Quantum Chemistry written by Jay Martin Anderson and published by Courier Corporation. This book was released on 2012-12-13 with total page 177 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

Multiscale Modeling in Nanophotonics

Author : Alexander Bagaturyants
Publisher : CRC Press
ISBN 13 : 1351614053
Total Pages : 354 pages
Book Rating : 4.3/5 (516 download)

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Book Synopsis Multiscale Modeling in Nanophotonics by : Alexander Bagaturyants

Download or read book Multiscale Modeling in Nanophotonics written by Alexander Bagaturyants and published by CRC Press. This book was released on 2017-11-22 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: The idea of theoretically predicting the useful properties of various materials using multiscale simulations has become popular in recent years. Of special interest are nanostructured, organic functional materials, which have a hierarchical structure and are considered materials of the future because of their flexibility and versatility. Their functional properties are inherited from the molecule that lies at the heart of the hierarchical structure. On the other hand, the properties of this functional molecule, in particular its absorption and emission spectra, strongly depend on its interactions with its molecular environment. Therefore, the multiscale simulations used to predict the properties of organic functional materials should be atomistic, that is, they should be based on classical and/or quantum methods that explicitly take into account the molecular structure and intermolecular interactions at the atomic level. This book, written by well-known specialists in theoretical chemistry, focuses on the basics of classical mechanics, quantum chemistry methods used for molecular disordered materials, classical methods of molecular simulations of disordered materials, vibronic interactions, and applications (presented as multiscale strategies for atomistic simulations of photonic materials). It has been edited by Professor Mikhail Alfimov, a renowned Russian scientist, a full member of the Russian Academy of Sciences, Russia, and the founder, first director, and now research supervisor of the Photochemistry Center of the Russian Academy of Science, Russia. Professor Alfimov’s main research interests are in the field of photochemistry and photophysics of molecular and supramolecular systems. The book is a great reference for advanced undergraduate- and graduate-level students of nanotechnology and molecular science and researchers in nano- and molecular science, nanotechnology, chemistry, and physical chemistry, especially those with an interest in functional materials.