Modern Techniques In Computational Chemistry Motecc 91
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Modern Techniques In Computational Chemistry Motecc 91
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Author : E. Clementi
language : en
Publisher: Springer Science & Business Media
Release Date : 1991-07-31
Modern Techniques In Computational Chemistry Motecc 91 written by E. Clementi 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 1991-07-31 with Science categories.
Exploring Aspects Of Computational Chemistry
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Author : Jean-Marie André
language : en
Publisher: Presses universitaires de Namur
Release Date : 1997
Exploring Aspects Of Computational Chemistry written by Jean-Marie André and has been published by Presses universitaires de Namur this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Science categories.
Pris ensemble, les deux volumes offrent une introduction théorique et pratique à la chimie quantique statistique. Ce livre s'adresse à un public spécialisé : étudiants de licence, doctorants, chercheurs...
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
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
Global And Accurate Vibration Hamiltonians From High Resolution Molecular Spectroscopy
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Author : Michel Herman
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-09
Global And Accurate Vibration Hamiltonians From High Resolution Molecular Spectroscopy written by Michel Herman 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 2009-09-09 with Science categories.
The latest in a series providing chemical physicists with a forum for critical, authoritative evaluations of advances in every area of the discipline, this stand-alone volume focuses on using high resolution molecular spectroscopy to arrive at global and accurate Vibration Hamiltonians.
Molecular Modelling And Drug Design
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Author : Vintner
language : en
Publisher: CRC Press
Release Date : 1994-05-03
Molecular Modelling And Drug Design written by Vintner and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-05-03 with Medical categories.
This book provides a myriad of fresh ideas and energetic approaches to the newer aspects of everyday drug modelling. With contributions from some of the best young talents of today, Molecular Modelling and Drug Design encourages a break from old traditions and probes the unexplored avenues of the modelling tool. The contributors' views act as a gauge to future trends in computer-aided drug design-an area that continues to expand and play an ever more significant role in drug discovery.
Computational Chemistry Reviews Of Current Trends Vol 5
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Author : Ermanno Gianinetti
language : en
Publisher: World Scientific
Release Date : 2000-10-09
Computational Chemistry Reviews Of Current Trends Vol 5 written by Ermanno Gianinetti and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-10-09 with Science categories.
This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets of solutions of nonlinear CC equations. The correspondence between multiple solutions to the CCSD, CCSDT, and full CI equations is established, and the applications of the new approach in modeling molecular systems are discussed. The second chapter reviews the computational theory for the time-dependent calculations of a solution to the Schrödinger equation for two electrons and focuses on the development of propagators to the solution.The next chapter features a discussion on a new self-consistent field for molecular interactions (SCF-MI) scheme for modifying Roothaan equations in order to avoid basis set superposition errors (BSSE). This method is especially suitable for computations of intermolecular interactions. Details of the theory, along with examples of applications to nucleic acid base pair complexes, are given. This chapter is well complemented by the following chapter, which reports the current status of computational studies of aromatic stacking and hydrogen bonding interactions among nucleic acid bases. The next chapter reveals the possibility of calculating the kinetics of chemical reactions in biological systems from the first principles. The last chapter reviews the results of rigorous ab initio studies of the series of derivatives of methane, silane, and germane. The presented molecular and vibrational parameters complement experimental data for these systems. In addition, the theoretical approach allows the prediction of the effects of halogeno-substitutions on their structures and properties.
Solid State Physics
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Author : Giuseppe Grosso
language : en
Publisher: Elsevier
Release Date : 2000-02-14
Solid State Physics written by Giuseppe Grosso and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-02-14 with Science categories.
Although there are many books published in solid state physics, there is a wide gap between the active field of research and the conceptstraditionally taught in solid state courses. This book fills that gap. The style is tutorial, simple, and completely self-contained. Solid State Physicsexplains to readers the newest advances in the area of condensed matter physics with rigorous, but lucid mathematics. Examples are an integral part of the text, and they are carefully designed to apply the fundamental principles illustrated in the text to currently active topics of research. - Bridges the gap between fundamental principles and active fields of reserch, including explanations of all the latest advances - Provides an in-depth treatment of current research topics - Examples are integral to the text and apply fundamental principles to current topics of research - Both authors have many years of experience of teaching at a variety of levels--undergraduate, post-graduate, tutorial workshops and seminars
Advances In Quantum Chemistry
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Author :
language : en
Publisher: Academic Press
Release Date : 1997-03-20
Advances In Quantum Chemistry written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-03-20 with Science categories.
Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a 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, this quality serial provides a single vehicle for following progress in this interdisciplinary area. "Volume 28 collects papers written in honor of Geerd H.F. Diercksen. Diercksen is a pioneer in the field of quantum mechanics whose research includes studies of the structure and stability of hydrogen-bonded and Van der Waals dimers and small clusters, thevibrational and rotational spectra of diatomic and triatomic molecules, on static electric properties in solutions and of molecules absorbed on surfaces. His results are essential in molecular and atomic physics, in astrophysics, and in biochemistry.
Reviews In Computational Chemistry Volume 6
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-22
Reviews In Computational Chemistry Volume 6 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.
Volume 6 of the successful series 'Reviews in Computational Chemistry' contains articles of interest to pharmaceutical chemists, biological chemists, chemical engineers, inorganic and organometallic chemists, synthetic organic chemists, polymer chemists, and theoretical chemists. The series is designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise.