Reviews Of Modern Quantum Chemistry A Celebration Of The Contributions Of Robert G Parr In 2 Vols

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Reviews Of Modern Quantum Chemistry: A Celebration Of The Contributions Of Robert G Parr (In 2 Vols)

Author : Sen Kali Das
Publisher : World Scientific
ISBN 13 : 9814489182
Total Pages : 1880 pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Reviews Of Modern Quantum Chemistry: A Celebration Of The Contributions Of Robert G Parr (In 2 Vols) by : Sen Kali Das

Download or read book Reviews Of Modern Quantum Chemistry: A Celebration Of The Contributions Of Robert G Parr (In 2 Vols) written by Sen Kali Das and published by World Scientific. This book was released on 2002-12-09 with total page 1880 pages. Available in PDF, EPUB and Kindle. Book excerpt: This important book collects together state-of-the-art reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry — synthesis, structure, reactivity and dynamics — is mainly on control. A variety of essential computational tools at the disposal of chemists have emerged from recent studies in quantum chemistry. The acceptance and application of these tools in the interfacial disciplines of the life and physical sciences continue to grow. The new era of modern quantum chemistry throws up promising potentialities for further research.Reviews of Modern Quantum Chemistry is a joint endeavor, in which renowned scientists from leading universities and research laboratories spanning 22 countries present 59 in-depth reviews. Along with a personal introduction written by Professor Walter Kohn, Nobel laureate (Chemistry, 1998), the articles celebrate the scientific contributions of Professor Robert G Parr on the occasion of his 80th birthday.List of Contributors: W Kohn, M Levy, R Pariser, B R Judd, E Lo, B N Plakhutin, A Savin, P Politzer, P Lane, J S Murray, A J Thakkar, S R Gadre, R F Nalewajski, K Jug, M Randic, G Del Re, U Kaldor, E Eliav, A Landau, M Ehara, M Ishida, K Toyota, H Nakatsuji, G Maroulis, A M Mebel, S Mahapatra, R Carbó-Dorca, Á Nagy, I A Howard, N H March, S-B Liu, R G Pearson, N Watanabe, S Ten-no, S Iwata, Y Udagawa, E Valderrama, X Fradera, I Silanes, J M Ugalde, R J Boyd, E V Ludeña, V V Karasiev, L Massa, T Tsuneda, K Hirao, J-M Tao, J P Perdew, O V Gritsenko, M Grüning, E J Baerends, F Aparicio, J Garza, A Cedillo, M Galván, R Vargas, E Engel, A Höck, R N Schmid, R M Dreizler, J Poater, M Solà, M Duran, J Robles, X Fradera, P K Chattaraj, A Poddar, B Maiti, A Cedillo, S Gutiérrez-Oliva, P Jaque, A Toro-Labbé, H Chermette, P Boulet, S Portmann, P Fuentealba, R Contreras, P Geerlings, F De Proft, R Balawender, D P Chong, A Vela, G Merino, F Kootstra, P L de Boeij, R van Leeuwen, J G Snijders, N T Maitra, K Burke, H Appel, E K U Gross, M K Harbola, H F Hameka, C A Daul, I Ciofini, A Bencini, S K Ghosh, A Tachibana, J M Cabrera-Trujillo, F Tenorio, O Mayorga, M Cases, V Kumar, Y Kawazoe, A M Köster, P Calaminici, Z Gómez, U Reveles, J A Alonso, L M Molina, M J López, F Dugue, A Mañanes, C A Fahlstrom, J A Nichols, D A Dixon, P A Derosa, A G Zacarias, J M Seminario, D G Kanhere, A Vichare, S A Blundell, Z-Y Lu, H-Y Liu, M Elstner, W-T Yang, J Muñoz, X Fradera, M Orozco, F J Luque, P Tarakeshwar, H M Lee, K S Kim, M Valiev, E J Bylaska, A Gramada, J H Weare, J Brickmann, M Keil, T E Exner, M Hoffmann & J Rychlewski.

Reviews of Modern Quantum Chemistry

Author : Robert G. Parr
Publisher : World Scientific
ISBN 13 : 9789812389992
Total Pages : 978 pages
Book Rating : 4.3/5 (899 download)

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Book Synopsis Reviews of Modern Quantum Chemistry by : Robert G. Parr

Download or read book Reviews of Modern Quantum Chemistry written by Robert G. Parr and published by World Scientific. This book was released on 2002-01-01 with total page 978 pages. Available in PDF, EPUB and Kindle. Book excerpt: This important book collects together state-of-the-art reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry - synthesis, structure, reactivity and dynamics - is mainly on control . A variety of essential computational tools at the disposal of chemists have emerged from recent studies in quantum chemistry. The acceptance and application of these tools in the interfacial disciplines of the life and physical sciences continue to grow. The new era of modern quantum chemistry throws up promising potentialities fo

Reviews of Modern Quantum Chemistry

Author :
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (642 download)

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Download or read book Reviews of Modern Quantum Chemistry written by and published by . This book was released on 2002 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Chemical Modelling

Author : Michael Springborg
Publisher : Royal Society of Chemistry
ISBN 13 : 184755881X
Total Pages : 574 pages
Book Rating : 4.8/5 (475 download)

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Book Synopsis Chemical Modelling by : Michael Springborg

Download or read book Chemical Modelling written by Michael Springborg and published by Royal Society of Chemistry. This book was released on 2009-06-30 with total page 574 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area. Volume 6 examines the literature published between June 2007 and May 2008

Advances in Quantum Chemistry

Author : John R. Sabin
Publisher : Elsevier
ISBN 13 : 0080467393
Total Pages : 332 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Advances in Quantum Chemistry by : John R. Sabin

Download or read book Advances in Quantum Chemistry written by John R. Sabin and published by Elsevier. This book was released on 2006-12-27 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Padé transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description. Publishes articles, invited reviews and proceedings of major international conferences and workshops Compiled by the leading international researchers in quantum and theoretical chemistry Highlights the important, interdisciplinary developments

Advances in Computational Methods in Sciences and Engineering 2005 (2 vols)

Author : Theodore Simos
Publisher : CRC Press
ISBN 13 : 1482288079
Total Pages : 1056 pages
Book Rating : 4.4/5 (822 download)

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Book Synopsis Advances in Computational Methods in Sciences and Engineering 2005 (2 vols) by : Theodore Simos

Download or read book Advances in Computational Methods in Sciences and Engineering 2005 (2 vols) written by Theodore Simos and published by CRC Press. This book was released on 2022-05-05 with total page 1056 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume brings together selected contributed papers presented at the International Conference of Computational Methods in Science and Engineering (ICCMSE 2005), held in Greece, 21 aEURO" 26 October 2005. The conference aims to bring together computational scientists from several disciplines in order to share methods and ideas. The ICCMSE is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. It would be perhaps more appropriate to define the ICCMSE as a conference on computational science and its applications to science and engineering. Topics of general interest are: Computational Mathematics, Theoretical Physics and Theoretical Chemistry. Computational Engineering and Mechanics, Computational Biology and Medicine, Computational Geosciences and Meteorology, Computational Economics and Finance, Scientific Computation. High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Numerical Algorithms, Modelling and Simulation of Complex System, Web-based Simulation and Computing, Grid-based Simulation and Computing, Fuzzy Logic, Hybrid Computational Methods, Data Mining, Information Retrieval and Virtual Reality, Reliable Computing, Image Processing, Computational Science and Education etc. More than 800 extended abstracts have been submitted for consideration for presentation in ICCMSE 2005. From these 500 have been selected after international peer review by at least two independent reviewers.

Perspectives in Electronic Structure Theory

Author : Roman F. Nalewajski
Publisher : Springer Science & Business Media
ISBN 13 : 3642201792
Total Pages : 727 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Perspectives in Electronic Structure Theory by : Roman F. Nalewajski

Download or read book Perspectives in Electronic Structure Theory written by Roman F. Nalewajski and published by Springer Science & Business Media. This book was released on 2012-03-26 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.

Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set

Author : Swapan Kumar Ghosh
Publisher : CRC Press
ISBN 13 : 1482260689
Total Pages : 856 pages
Book Rating : 4.4/5 (822 download)

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Book Synopsis Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set by : Swapan Kumar Ghosh

Download or read book Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set written by Swapan Kumar Ghosh and published by CRC Press. This book was released on 2020-06-16 with total page 856 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concepts and Methods in Modern Theoretical Chemistry, Two-Volume Set focuses on the structure and dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, the two books offer chapters written by experts in their fields. They enable readers to learn how concepts from ab initio quantum chemistry, density functio

Principles and Applications of Quantum Chemistry

Author : V.P. Gupta
Publisher : Academic Press
ISBN 13 : 0128035013
Total Pages : 478 pages
Book Rating : 4.1/5 (28 download)

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Download or read book Principles and Applications of Quantum Chemistry written by V.P. Gupta and published by Academic Press. This book was released on 2015-10-15 with total page 478 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Simplified mathematical content and derivations for reader understanding Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) Accessible level for students and researchers interested in the use of quantum chemistry tools

Multiscale Modeling in Nanophotonics

Author : Alexander Bagaturyants
Publisher : CRC Press
ISBN 13 : 1351614061
Total Pages : 274 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 274 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.

Frontiers of Quantum Chemistry

Author : Marek J. Wójcik
Publisher : Springer
ISBN 13 : 981105651X
Total Pages : 512 pages
Book Rating : 4.8/5 (11 download)

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Download or read book Frontiers of Quantum Chemistry written by Marek J. Wójcik and published by Springer. This book was released on 2017-11-06 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.

Condensed Matter Theories

Author :
Publisher :
ISBN 13 : 9814469378
Total Pages : pages
Book Rating : 4.8/5 (144 download)

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Download or read book Condensed Matter Theories written by and published by . This book was released on with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Condensed Matter Theories

Author : Virulh Sa-yakanit
Publisher : World Scientific
ISBN 13 : 9812836624
Total Pages : 499 pages
Book Rating : 4.8/5 (128 download)

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Download or read book Condensed Matter Theories written by Virulh Sa-yakanit and published by World Scientific. This book was released on 2009 with total page 499 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Thirty-First International Workshop on Condensed Matter Theories (CMT31) held in Bangkok focused on the many roles played by ab initio theory, modeling, and high-performance computing in condensed matter and materials science, providing a forum for the discussion of recent advances and exploration of new problems. Fifty-six invited papers were presented, of which 38 appear as chapters in this volume. Reports of recent results generated lively debate on two-dimensional electron systems, the metal-insulator transition, dilute magnetic semiconductors, effects of disorder, magnetoresistence phenomena, ferromagnetic stripes, quantum Hall systems, strongly correlated Fermi systems, superconductivity, dilute fermionic and bosonic gases, nanostructured materials, plasma instabilities, quantum fluid mixtures, and helium in reduced geometries.

Solved and Unsolved Problems of Structural Chemistry

Author : Milan Randic
Publisher : CRC Press
ISBN 13 : 1498711529
Total Pages : 472 pages
Book Rating : 4.4/5 (987 download)

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Book Synopsis Solved and Unsolved Problems of Structural Chemistry by : Milan Randic

Download or read book Solved and Unsolved Problems of Structural Chemistry written by Milan Randic and published by CRC Press. This book was released on 2016-04-21 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: Solved and Unsolved Problems of Structural Chemistry introduces new methods and approaches for solving problems related to molecular structure. It includes numerous subjects such as aromaticity—one of the central themes of chemistry—and topics from bioinformatics such as graphical and numerical characterization of DNA, proteins, and proteomes. It also outlines the construction of novel tools using techniques from discrete mathematics, particularly graph theory, which allowed problems to be solved that many had considered unsolvable. The book discusses a number of important problems in chemistry that have not been fully understood or fully appreciated, such as the notion of aromaticity and conjugated circuits, the generalized Hückel 4n + 2 Rule, and the nature of quantitative structure–property–activity relationships (QSARs), which have resulted in only partially solved problems and approximated solutions that are inadequate. It also describes advantages of mathematical descriptors in QSAR, including their use in screening combinatorial libraries to search for structures with high similarity to the target compounds. Selected problems that this book addresses include: Multiple regression analysis (MRA) Insufficient use of partial ordering in chemistry The role of Kekulé valence structures The problem of protein and DNA alignment Solved and Unsolved Problems of Structural Chemistry collects results that were once scattered in scientific literature into a thoughtful and compact volume. It sheds light on numerous problems in chemistry, including ones that appeared to have been solved but were actually only partially solved. Most importantly, it shows more complete solutions as well as methods and approaches that can lead to actualization of further solutions to problems in chemistry.

Metallic Systems

Author : Thomas C. Allison
Publisher : CRC Press
ISBN 13 : 1420060864
Total Pages : 432 pages
Book Rating : 4.4/5 (2 download)

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Download or read book Metallic Systems written by Thomas C. Allison and published by CRC Press. This book was released on 2011-05-09 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles, and catalytic processes. They may be in solid, liquid, or gaseous form. The interactions of other molecules with metal surfaces are of considerable importance. Each of these topics is addressed in M

Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory

Author :
Publisher : Academic Press
ISBN 13 : 0124115594
Total Pages : 311 pages
Book Rating : 4.1/5 (241 download)

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Download or read book Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory written by and published by Academic Press. This book was released on 2013-11-19 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry 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. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine

Quantum Medicinal Chemistry

Author : Paolo Carloni
Publisher : John Wiley & Sons
ISBN 13 : 3527605304
Total Pages : 294 pages
Book Rating : 4.5/5 (276 download)

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Download or read book Quantum Medicinal Chemistry written by Paolo Carloni and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances. Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools. For anyone striving to stay ahead in this rapidly evolving field.