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: 9838

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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: 4458

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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.

Kristallstrukturbestimmung

Author: Werner Massa

Publisher: Springer-Verlag

ISBN: 3835190938

Category: Science

Page: 266

View: 2926

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In anschaulicher Form - unterstützt durch zahlreiche Abbildungen - führt dieses Lehrbuch in die Kristallstrukturbestimmung ein. Die kristallographischen Grundlagen und einzelne praktische Schritte der modernen Kristallstrukturbestimmung werden verständlich und nachvollziehbar erklärt.

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: 9392

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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.

Theory and Application of Quantum Molecular Dynamics

Author: John Z. H. Zhang

Publisher: World Scientific

ISBN: 9789810233884

Category: Science

Page: 366

View: 8757

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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.

Essentials of Computational Chemistry

Theories and Models

Author: Christopher J. Cramer

Publisher: John Wiley & Sons

ISBN: 1118712277

Category: Science

Page: 624

View: 6959

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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.

Lehrbuch der Mathematischen Physik

Band 3: Quantenmechanik von Atomen und Molekülen

Author: Walter Thirring

Publisher: Springer-Verlag

ISBN: 3709166462

Category: Science

Page: 293

View: 2011

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In der Quantentheorie werden Observable durch Operatoren im Hilbert-Raum dargestellt. Der dafür geeignete mathematische Rahmen sind die Cx - Algebren, welche Matrizen und komplexe Funktionen verallgemeinern. Allerdings benötigt man in der Physik auch unbeschränkte Operatoren, deren Problematik eigens untersucht werden muß. Dementsprechend werden zunächst mathematische Fragen studiert und dann die Methoden auf atomare Systeme angewandt. Obgleich man außer dem Wasserstoffatom kaum explizit lösbare Probleme findet, lassen sich nicht nur allgemeine qualitative Fragen, etwa bezüglich des Energiespektrums und Streuverhaltens, beantworten, sondern auch quantitativ kann man auch für kompliziertere Systeme für meßbare Größen Schranken teils befriedigender Genauigkeit finden. Inhaltsverzeichnis: Einleitung: Die Struktur der Quantentheorie; Größenordnungen atomarer Systeme.- Die mathematische Formulierung der Quantenmechanik: Lineare Räume; Algebren; Darstellungen im Hilbertraum; Einparametrige Gruppen; Unbeschränkte Operatoren und quadratische Formen.- Quantendynamik: Das Weyl-System; Der Drehimpuls; Die Zeitentwicklung; Der Limes t ; Störungstheorie; Stationäre Streutheorie.- Atomare Systeme: Das Wasserstoffatom; Das H-Atom in äußeren Feldern; Heliumartige Atome; Streuung am einfachen Atom; Komplexe Atome; Kernbewegung und einfache Moleküle.

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: 5861

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Functional organic materials are increasingly important in cutting-edge applications such as energy production, storage and conversion, biomedicine and sustainable development. Top-notch specialists have created a unique and timely overview for undergraduate (final year) and graduate students with a background in chemistry but should also be useful for physicists and engineers.

Quantenmechanik für Fortgeschrittene

QM II

Author: Franz Schwabl

Publisher: Springer-Verlag

ISBN: 3662096307

Category: Science

Page: 419

View: 7933

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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.

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: 689

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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.

Molecular Modelling for Beginners

Author: Alan Hinchliffe

Publisher: John Wiley & Sons

ISBN: 0470030054

Category: Science

Page: 428

View: 3133

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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.

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: 3720

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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.

Structural Analysis using Computational Chemistry

Author: Norma Aurea Rangel-Vázquez

Publisher: River Publishers

ISBN: 8793379951

Category: Science

Page: 184

View: 3578

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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: 2767

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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.

Chemie der hochenergetischen Materialien

Author: Thomas M. Klapötke

Publisher: Walter de Gruyter

ISBN: 3110214873

Category: Science

Page: 195

View: 458

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This reference work treats the basic chemistry of high energy materials and offers an overview of current research. Both civilian and military uses of high-energy compounds are presented.

QUANTUM MECHANICS IN PHYSICS AND CHEMISTRY WITH APPLICATIONS TO BIOLOGY

Author: RABI MAJUMDAR

Publisher: PHI Learning Pvt. Ltd.

ISBN: 8120348826

Category: Science

Page: 428

View: 3073

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This book provides a comprehensive treatment of the principles and applications of quantum mechanics with equal emphasis on concept building and problem solving. The book follows an integrated approach to expose the students to applications of quantum mechanics in both physics and chemistry streams. A chapter is devoted to biological applications as well, to evince the interest of the students pursuing courses in Biotechnology and Bioinformatics. Such unique organization of the book makes it suitable for both Quantum Mechanics and Quantum Chemistry courses, where the common areas like molecular structure and spectroscopy are emphasized. The book, in its second edition, continues to serve as an ideal textbook for the first-year postgraduate students of both physics and chemistry as well as for senior undergraduate students pursuing honours courses in these disciplines. It has been thoroughly revised and enlarged with the introduction of a new chapter on “Quantum Statistics and Planck's Law of Black-Body Radiation”, some important sections in various chapters and more worked-out examples. The book helps students learn difficult concepts of quantum mechanics with simpler mathematics and intuitive language, but without sacrificing rigour. It has informal classroom type approach suitable for self-learning. Key Features • Gives about 200 worked-out examples and chapter-end problems with hints and answers related to different areas of modern science including biology. • Highlights important technological developments based on Quantum Mechanics, such as electron microscope, scanning tunnelling microscope, lasers, Raman spectroscopy and Nuclear Magnetic Resonance (NMR). • Provides adequate number of illustrations. • Includes detailed mathematical derivations separately in Appendices for a more rigorous approach.

Molecular Modelling

Principles and Applications

Author: Andrew R. Leach

Publisher: Addison Wesley Publishing Company

ISBN: 9780582239333

Category: Chemical models

Page: 595

View: 8607

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This book provides a broad, practical introduction to the major techniques employed in molecular modelling and computational chemistry. It leads the reader through the relevant chemical and physical principles to an in-depth understanding of the methods.