Trends In Applied Theoretical Chemistry
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Trends In Applied Theoretical Chemistry
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Author : L.A. Montero
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Trends In Applied Theoretical Chemistry written by L.A. Montero and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
The present volume gathers a series of selected and updated contributions presented at the International Symposium on Applied Theoretical Chemistry held in Havana, Cuba, July 2-6, 1990. This Symposium was intended to illustrate current applications of Theoretical Chemistry in different fields of Physical Chemistry. Theoretical Chemistry has become a powerful tool of investigation in all areas of Chemistry, Biochemistry, and Physical Chemistry. The plenary lectures given in the Symposium were classified into four topics: Atom-Surface Interactions, Chemical Reaction Mechanisms, Molecular Structure and Properties, and Molecular Spectroscopy. We retain the same division in this volume. Over 60 scientists from Cuba, Finland, France, Germany, Great-Britain, Hungary, Italy, Spain, Sweden, USA, USSR, and Venezuela participated in the Conference. Twenty plenary lectures were given by distinguished members of the international scientific community. Furthermore, a large number of posters were presented by younger experts in various fields of Theoretical Chemistry. This International Symposium was organized by the Faculty of Chemistry of the University of Havana and the Cuban Chemical Society. It was an opportunity to bring together in Havana several outstanding scientists from various countries of the world. Havana is worldwide renown for its wonderful climate, the hospitality of its inhabitants, and the proximity of beautiful touring resorts.
Reviews In Computational Chemistry Volume 9
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-22
Reviews In Computational Chemistry Volume 9 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-22 with Science categories.
An "Computational Chemistry" führt heute in den meisten Disziplinen chemischer Forschung kaum noch ein Weg vorbei. Die Bände 8 und 9 der erfolgreichen Reihe 'Reviews in Computational Chemistry' helfen Ihnen durch ihr gewohnt verständliches, mathematisch nicht überladenes Konzept, den Überblick über Methoden und Programmen zu behalten - gerade dann, wenn Sie sich nicht täglich mit Quantenchemie und Großrechnern beschäftigen! Schritt für Schritt werden Hintergründe und Theorie von Molecular Modeling, CAMD, Quantenchemie, Molekülmechanik und -dynamik sowie Struktur-Aktivitäts-Beziehungen (QSAR) erklärt, Anwendungsgebiete, Vor- und Nachteile diskutiert. Der Interessent findet aktuellste Literaturangaben. - Nicht nur für Bibliotheken geeignet!
Structure And Dynamics Of Non Rigid Molecular Systems
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Author : Y.G. Smeyers
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Structure And Dynamics Of Non Rigid Molecular Systems written by Y.G. Smeyers and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
This volume contains a selection of scientific papers related to the structure and dynamics of non-rigid molecules. This frontline topic was born a few decades ago, when Longuet-Higgins proposed his famous theory of Molecular Symmetry Groups (Mol. Phys. 6, (1962) 457). Unfortunately, since this early paper, very few publications have been devoted to the study of non-rigid molecules. Let us mention some books which dedicate some chapters to them: Induced Representations in Crystals and Molecules, by S. L. Altmann, Academic Publishers, 1977; Molecular Symmetry and Spectroscopy, by P. R. Bunker, Academic Publishers, 1979; and finally Large Amplitude Motion in Molecules, Vols. I and II, by several authors, Springer Verlag, 1979. More recently an International Symposium on Non-Rigid Molecules was held in Paris, France, from 1-7 July 1982, the proceedings of which were published in the volume entitled Symmetries and Properties of Non-Rigid Molecules. A Comprehensive Survey, edited by J. Maruani et al., Elsevier, 1983. Finally, we should mention the very specialized work The Permutational Approach to Dynamic Stereochemistry, by J. Brocas et al., McGraw-Hill, 1983. The purpose of this book is to fill in this information on the structure and dynamics of non-rigid systems. To this aim, we have gathered a collection of recent papers written by the most qualified specialists in the world, covering a large field from van der Waals molecules to inorganic complexes and organic polyrotor molecules, as well as considering statistical and dynamic aspects.
Reviews In Computational Chemistry Volume 17
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2003-05-08
Reviews In Computational Chemistry Volume 17 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-05-08 with Science categories.
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Research Methodology In Chemical Sciences
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Author : Tanmoy Chakraborty
language : en
Publisher: CRC Press
Release Date : 2017-03-03
Research Methodology In Chemical Sciences written by Tanmoy Chakraborty and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-03 with Science categories.
Recent Methodology in Chemical Sciences provides an eclectic survey of contemporary problems in experimental, theoretical, and applied chemistry. This book covers recent trends in research with the different domain of the chemical sciences. The chapters, written by knowledgeable researchers, provide different insights to the modern-day research in the domain of spectroscopy, plasma modification, and theoretical and computational analysis of chemical problems. It covers descriptions of experimental techniques, discussions on theoretical modeling, and much more.
Strategies And Applications In Quantum Chemistry
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Author : Y. Ellinger
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Strategies And Applications In Quantum Chemistry written by Y. Ellinger and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.
Theory And Applications Of Computational Chemistry
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Author : Clifford Dykstra
language : en
Publisher: Elsevier
Release Date : 2011-10-13
Theory And Applications Of Computational Chemistry written by Clifford Dykstra and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-13 with Science categories.
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Polyoxometalates From Platonic Solids To Anti Retroviral Activity
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Author : M.T. Pope
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Polyoxometalates From Platonic Solids To Anti Retroviral Activity written by M.T. Pope and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
MICHAEL T. POPE AND ACHIM MULLER Department of Chemistry, Georgetown University, Washington, DC 20057-2222, U.S.A.; Department of Chemistry, University of Bielefeld, D-4BOO Bielefeld 1, F.R.G. Polyoxometalates, from their discovery and early development in the final decades of the 19th century to their current significance in disciplines as diverse as chemistry, mathematics, and medicine, continue to display surprisingly novel structures, unexpected reactivities and applications, and to attract increasing attention worldwide. Most of the contributors to the present volume participated in the workshop held at the Center for Interdisciplinary Research at the University of Bielefeld, July 15-17, 1992. The choice of topics illustrates some of the variety of directions and fields in which polyoxometalates can play an important role. Although many of the leading polyoxometalate research groups are represented here, we regret that time constraints, financial limitations, and in some cases difficulties of communication did not allow us to include significant and imp- tant work from other groups outside Europe and North America. In the following we briefly review the current status of the field of po- oxometalates.
Synthetic Chemistry Of Stable Nitroxides
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Author : L. B. Volodarsky
language : en
Publisher: CRC Press
Release Date : 2017-11-22
Synthetic Chemistry Of Stable Nitroxides written by L. B. Volodarsky and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-11-22 with Science categories.
This important book is devoted to covering the synthetic aspects of nitroxide chemistry. The problems of application and physicochemical properties of nitroxides are considered in the context of the choice of necessary radical structures, convenient precursors, and strategy of the synthesis. The book offers comparisons of the concrete classes of nitroxides to help reveal the structural peculiarities and synthetic abilities of compounds of different classes. It also summarizes data on the magneto-structural correlation for the metal complexes with 3-imidazoline nitroxides and considers the ways in which the molecular design of 2- and 3-dimensional heterospin compounds is capable of magnetic phase transfer in a ferromagnetic state. The book will be a significant reference for chemists, biochemists, spectroscopists, and other users of nitroxides, spin labels, probes, and paramagnetic ligands.
Concepts And Methods In Modern Theoretical Chemistry
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Author : Swapan Kumar Ghosh
language : en
Publisher: CRC Press
Release Date : 2016-04-19
Concepts And Methods In Modern Theoretical Chemistry written by Swapan Kumar Ghosh and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how co