Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Author: Errol G. Lewars

Publisher: Springer

ISBN: 3319309161

Category: Science

Page: 728

View: 4411

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This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book. div“/div>

Kristallstrukturbestimmung

Author: Werner Massa

Publisher: Springer-Verlag

ISBN: 3658094125

Category: Science

Page: 243

View: 6494

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In anschaulicher Form – unterstützt durch zahlreiche Abbildungen – wird in diesem aktualisierten Lehrbuch in die Methode der Kristallstrukturbestimmung eingeführt. 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: 9491

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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.

Essentials of Computational Chemistry

Theories and Models

Author: Christopher J. Cramer

Publisher: John Wiley & Sons

ISBN: 1118712277

Category: Science

Page: 624

View: 2337

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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.

Theory and Application of Quantum Molecular Dynamics

Author: John Z. H. Zhang

Publisher: World Scientific

ISBN: 9789810233884

Category: Science

Page: 366

View: 9998

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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.

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: 4770

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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.

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: 7042

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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.

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: 9277

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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: 948

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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: 3555

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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.

Die Gruppentheoretische Methode in der Quantenmechanik

Author: Bartel Leendert van der Waerden

Publisher: Springer-Verlag

ISBN: 3662021870

Category: Mathematics

Page: 160

View: 2067

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Dieser Buchtitel ist Teil des Digitalisierungsprojekts Springer Book Archives mit Publikationen, die seit den Anfängen des Verlags von 1842 erschienen sind. Der Verlag stellt mit diesem Archiv Quellen für die historische wie auch die disziplingeschichtliche Forschung zur Verfügung, die jeweils im historischen Kontext betrachtet werden müssen. Dieser Titel erschien in der Zeit vor 1945 und wird daher in seiner zeittypischen politisch-ideologischen Ausrichtung vom Verlag nicht beworben.

Molecular Modelling for Beginners

Author: Alan Hinchliffe

Publisher: John Wiley & Sons

ISBN: 9780470843093

Category: Science

Page: 410

View: 5644

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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.

Chemie der hochenergetischen Materialien

Author: Thomas M. Klapötke

Publisher: Walter de Gruyter

ISBN: 3110214873

Category: Science

Page: 195

View: 313

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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: 819

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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 Quantum Mechanics

Author: Peter W. Atkins,Ronald S. Friedman

Publisher: Oxford University Press

ISBN: 0199541426

Category: Science

Page: 537

View: 6124

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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.

Auf der Suche nach Schrödingers Katze

Quantenphysik und Wirklichkeit

Author: John Gribbin

Publisher: Piper ebooks

ISBN: 3492956777

Category: Science

Page: 336

View: 4533

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Die Quantenphysik gilt als eine der größten Leistungen unserer Zeit – und als eine der erfolgreichsten. Klar und anschaulich führt John Gribbin in ihre Welt ein und erläutert von den Anfängen der Atomtheorie des 19. Jahrhunderts bis zur gegenwärtigen Forschung eine der aufregendsten Wissenschaften, ohne die weder Laser noch Computer denkbar wären.