Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Author: Errol G. Lewars

Publisher: Springer Science & Business Media

ISBN: 9048138604

Category: Science

Page: 664

View: 3066

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This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Author: Errol Lewars

Publisher: Springer Science & Business Media

ISBN: 9781402074226

Category: Science

Page: 471

View: 3988

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This work provides an overview of computational chemistry, explaining the basic underlying theory at a meaningful level that is not beyond beginners. The large number of references should make this book useful not only to undergraduates but also to graduate students and researchers.

Numerische Simulation in der Moleküldynamik

Numerik, Algorithmen, Parallelisierung, Anwendungen

Author: Michael Griebel,Stephan Knapek,Gerhard Zumbusch,Attila Caglar

Publisher: Springer-Verlag

ISBN: 364218779X

Category: Mathematics

Page: 480

View: 1966

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Das Buch behandelt Methoden des wissenschaftlichen Rechnens in der Moleküldynamik, einem Bereich, der in vielen Anwendungen der Chemie, der Biowissenschaften, der Materialwissenschaften, insbesondere der Nanotechnologie, sowie der Astrophysik eine wichtige Rolle spielt. Es führt in die wichtigsten Simulationstechniken zur numerischen Behandlung der Newtonschen Bewegungsgleichungen ein. Der Schwerpunkt liegt hierbei auf der schnellen Auswertung kurz- und langreichweitiger Kräfte mittels Linked Cell-, P$/\3$M-, Baum- und Multipol-Verfahren, sowie deren paralleler Implementierung und Lastbalancierung auf Rechensystemen mit verteiltem Speicher. Die einzelnen Kapitel beinhalten darüberhinaus detailierte Hinweise, um die Verfahren Schritt für Schritt in ein Programmpaket umzusetzen. In zahlreichen farbigen Abbildungen werden Simulationsergebnisse für eine Reihe von Anwendungen präsentiert.

Quantenmechanik

Author: Claude Cohen-Tannoudji,Bernard Diu,Franck Laloë

Publisher: Walter de Gruyter

ISBN: 9783110193244

Category: Science

Page: 739

View: 9893

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Die Übersetzung des bekannten französischen Lehrbuchs führt Studierende der Physik in die Quantenmechanik ein. Es erscheint nun bereits in dritter Auflage. Jedes Kapitel besteht aus zwei Teilen. Im ersten Teil werden die grundlegenden Postulate und Begriffe vorgestellt, im zweiten wird anhand zahlreicher Anwendungen der Umgang mit dem quantenmechanischen Grundwissen vermittelt. Das Werk ist Lehr- und Übungsbuch zugleich und auch in der Berufspraxis als Nachschlagewerk einsetzbar. Übersetzung des bekannten und zeitlosen Werkes des Nobelpreisträgers Cohen-Tannoudji und seiner Co-Autoren. Einzigartiges Konzept der zweigeteilten Kapitel mit den grundlegenden Begriffen im ersten Teil sowie Aufgaben und physikalischen Anwendungen im zweiten Teil.

Functional Materials

For Energy, Sustainable Development and Biomedical Sciences

Author: Mario Leclerc,Robert Gauvin

Publisher: Walter de Gruyter GmbH & Co KG

ISBN: 3110388197

Category: Technology & Engineering

Page: 493

View: 5427

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"Functional Materials textbook is not simply a review of the vast body of literature of the recent years, as it holds the focus upon various aspects of application. Moreover, it selects only a few topics in favor of a solid and thorough treatment of the relevant aspects. This book comes in a good time, when a large body of academic literature has been accumulated and is waiting for a critical inspection in the light of the real demands of application." Professor Gerhard Wegner, Max-Planck Institute for Polymer Research, Mainz, Germany The chapters cover three important fields in the development of functional materials: energy, environment, and biomedical applications. These topics are explained and discussed from both an experimental and a theoretical perspective. Functional organic and inorganic materials are at the center of most technological breakthroughs. Therefore, the understanding of material properties is fundamental to the development of novel functionalities and applications.

Handbook of Fluoropolymer Science and Technology

Author: Dennis W. Smith,Scott T. Iacono,Suresh S. Iyer

Publisher: John Wiley & Sons

ISBN: 1118850084

Category: Science

Page: 672

View: 6312

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Fluoropolymers continue to enable new materials and technologies as a result of their remarkable properties. This book reviews fluoropolymer platforms of established commercial interest, as well as recently discovered methods for the preparation and processing of new fluorinated materials. It covers the research and development of fluoropolymer synthesis, characterization, and processing. Emphasis is placed on emerging technologies in optics, space exploration, fuel cells, microelectronics, gas separation membranes, biomedical instrumentation, and much more. In addition, the book covers the current environmental concerns associated with fluoropolymers, as well as relevant regulations and potential growth opportunities. Concepts, studies, and new discoveries are taken from leading international laboratories, including academia, government, and industrial institutions.

Structural Analysis using Computational Chemistry

Author: Norma Aurea Rangel-Vázquez

Publisher: River Publishers

ISBN: 8793379951

Category: Science

Page: 184

View: 2062

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Computational chemistry is a science that allows researchers to study, characterize and predict the structure and stability of chemical systems. In other words: studying energy differences between different states to explain spectroscopic properties and reaction mechanisms at the atomic level. This field is gaining in relevance and strength due to field applications from chemical engineering, electrical engineering, electronics, biomedicine, biology, materials science, to name but a few. Structural Analysis using Computational Chemistry arises from the need to present the progress of computational chemistry in various application areas. Technical topics discussed in the book include: Quantum mechanics and structural molecular study (AM1)Application of quantum models in molecular analysisMolecular analysis of insulin through controlled adsorption in hydrogels based on chitosanAnalysis and molecular characterization of organic materials for application in solar cellsDetermination of thermodynamic properties of ionic liquids through molecular simulation

Problems in Structural Inorganic Chemistry

Author: Wai-Kee Li,Yu-San Cheung,Kendrew Kin Wah Mak,Thomas Chung Wai Mak

Publisher: OUP Oxford

ISBN: 0191633054

Category: Science

Page: 328

View: 3694

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This book consists of over 300 problems (and their solutions) in structural inorganic chemistry at the senior undergraduate and beginning graduate level. The topics covered comprise Atomic and Molecular Electronic States, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, and Crystal Structure. The central theme running through these topics is symmetry, molecular or crystalline. The problems collected in this volume originate in examination papers and take-home assignments that have been part of the teaching of the book's two senior authors' at The Chinese University of Hong Kong over the past four decades. The authors' courses include Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, X-Ray Crystallography, etc. The problems have been tested by generations of students taking these courses.

Essentials of Computational Chemistry

Theories and Models

Author: Christopher J. Cramer

Publisher: John Wiley & Sons

ISBN: 1118712277

Category: Science

Page: 624

View: 320

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Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Molecular Quantum Mechanics

Author: Peter W. Atkins,Ronald S. Friedman

Publisher: Oxford University Press

ISBN: 0199541426

Category: Science

Page: 537

View: 5458

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This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.

Computational Chemistry and Molecular Modeling

Principles and Applications

Author: K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori

Publisher: Springer Science & Business Media

ISBN: 3540773029

Category: Science

Page: 398

View: 7065

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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.

Theory and Applications of Computational Chemistry

The First Forty Years

Author: Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria

Publisher: Elsevier

ISBN: 0080456243

Category: Science

Page: 1336

View: 8414

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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

Quantenmechanik für Fortgeschrittene

QM II

Author: Franz Schwabl

Publisher: Springer-Verlag

ISBN: 3662096307

Category: Science

Page: 419

View: 3307

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Aufbauend auf der Quantenmechanik desselben Autors werden hier fortgeschrittene Themen behandelt: I Vielteilchensysteme, II Relativistische Wellengleichungen, III Relativistische Felder. Die in gewohnter Weise stringente mathematische Darstellung wird durch die Angabe aller Zwischenschritte, durch zahlreiche Anwendungsbeispiele im Text und Übungen ergänzt. Der Text legt insbesondere durch Darstellung der relativistischen Wellengleichungen und ihrer Symmetrieeigenschaften sowie der quantenfeldtheoretischen Grundlagen das Fundament für das weitere Studium von Festkörperphysik, Kern- und Elementarteilchenphysik.

Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz,Donald B. Boyd

Publisher: John Wiley & Sons

ISBN: 0470126086

Category: Science

Page: 300

View: 864

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This volume in the series brings together reknowned experts in the field to present the reader with an account of the latest developments in quantum mechanics, molecular dynamics, and the teaching of computational chemistry. There are so many developments in the field of computational chemistry that it is difficult to keep track of them. The series was established to review the high volume of developments in the field. Rather than create a traditional article, each author approaches a topic to enable the reader to understand and solve problems and locate key references quickly. Each article has tutorial value. An updated compendium of software for molecular modeling appears as an appendix as in previous volumes. To the editors' knowledge, this is the most complete listing of sources of software for computational chemistry anywhere.

Elemente der Syntheseplanung

Author: R.W. Hoffmann

Publisher: Spektrum Akademischer Verlag

ISBN: 9783827417251

Category: Science

Page: 206

View: 4188

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Bei der Syntheseplanung ist es wie beim Gebrauchtwagenkauf: Man kann folgenschwere Fehler machen, und jeder Fall ist anders! Und dennoch gibt es Tipps, woran man denken sollte und was man beachten muss! Dieses Buch führt in die elementaren Überlegungen ein, die man bei der Planung einer Synthese anstellen sollte. Diese Überlegungen illustriert R.W. Hoffmann mit zahlreichen Beispielen aus publizierten Synthesen. Bei jedem Beispiel gibt er die Originalliteraturstelle an, bei der Interessierte Details und weitere Erklärungen nachlesen können.

Theory and Application of Quantum Molecular Dynamics

Author: John Z. H. Zhang

Publisher: World Scientific

ISBN: 9789810233884

Category: Science

Page: 366

View: 1960

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This book gives an updated and detailed presentation of modern quantum-mechanical treatments and practical computational methods for dynamical processes of small molecular systems. The main emphasis is on the recent development of successful theories and computational methods for the reactive scattering process. Specific applications are given in detail for a number of benchmark chemical reaction systems in the gas phase and gas surface. Differing from traditional physics books focusing on abstract collision theory for elastic collisions, the book has been written in a fashion in which the development of general reactive or rearrangement scattering theory is accompanied by practical applications for realistic reaction systems.

Molecular Modelling for Beginners

Author: Alan Hinchliffe

Publisher: John Wiley & Sons

ISBN: 0470030054

Category: Science

Page: 428

View: 5466

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Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. Provides a comprehensive introduction to this evolving and developing field Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. Includes many real chemical applications combined with worked problems and solutions provided in each chapter Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.