Computational Chemistry

Author: Errol G. Lewars
Publisher: Springer Science & Business Media
ISBN: 9789048138609
Release Date: 2010-11-10
Genre: Science

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

Author: Errol Lewars
Publisher: Springer Science & Business Media
ISBN: 1402074220
Release Date: 2003-03-31
Genre: Science

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: 9783835190931
Release Date: 2008-08-20
Genre: Science

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 Molek ldynamik

Author: Michael Griebel
Publisher: Springer-Verlag
ISBN: 9783642187797
Release Date: 2013-03-07
Genre: Mathematics

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.

Lehrbuch der Mathematischen Physik

Author: Walter Thirring
Publisher: Springer-Verlag
ISBN: 9783709166468
Release Date: 2013-03-07
Genre: Science

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.

Theory and Application of Quantum Molecular Dynamics

Author: John Z. H. Zhang
Publisher: World Scientific
ISBN: 9810233884
Release Date: 1999
Genre: Science

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.

Quantenmechanik f r Fortgeschrittene

Author: Franz Schwabl
Publisher: Springer-Verlag
ISBN: 9783662096307
Release Date: 2013-07-29
Genre: Science

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.

Problems in Structural Inorganic Chemistry

Author: Wai-Kee Li
Publisher: OUP Oxford
ISBN: 9780191633058
Release Date: 2012-10-11
Genre: Science

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.

Handbook of Research on Medicinal Chemistry

Author: Debarshi Kar Mahapatra
Publisher: Taylor & Francis
ISBN: 9781351800235
Release Date: 2017-11-20
Genre: Medical

This valuable new book, Handbook of Research on Medicinal Chemistry: Innovations and Methodologies, presents some of the latest advancements in the various fields of combinatorial chemistry, drug discovery, biochemical aspects, pharmacology of medicinal agents, current practical problems, and nutraceuticals. The editors keep the drug molecule as the central component of the volume and aim to explain the associated features essential to exhibiting pharmacological activity. With a unique combination of chapters in biology, clinical aspects, biochemistry, synthetic chemistry, medicine and technology, the volume provides broad exposure to the essential aspect of pharmaceuticals. The volume many important aspects of medicinal chemistry, including techniques in drug discovery pharmacological aspects of natural products chemical mediators: druggable targets advances in medicinal chemistry The field of medicinal chemistry is growing at an unprecedented pace, and this volume takes an interdisciplinary approach, covering a range of new research and new practices in the field. The volume takes into account the latest therapeutic guidelines put forward by the World Health Organization and the U.S Food and Drug Administration.. Topics include: drug design drug discovery natural products and supplements and nutraceuticals pharmaceutical approaches to sexual dysfunction drug resistance parasites new natural compounds and identification of new targets stereochemistry aspects in medicinal chemistry common drug interactions in daily practices Handbook of Research on Medicinal Chemistry: Innovations and Methodologies will be a valuable addition to the bookshelves of pharmaceutical scientists and faculty as well as for industry professionals.

Chemie der hochenergetischen Materialien

Author: Thomas M. Klapötke
Publisher: Walter de Gruyter
ISBN: 9783110214871
Release Date: 2009-06-23
Genre: Science

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.

Computational Chemistry and Molecular Modeling

Author: K. I. Ramachandran
Publisher: Springer Science & Business Media
ISBN: 9783540773023
Release Date: 2008-06-13
Genre: Science

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.