Introduction to Computational Chemistry

Author: Frank Jensen

Publisher: John Wiley & Sons

ISBN: 1118825950

Category: Science

Page: 664

View: 8585

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Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3

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: 1799

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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.

Essentials of Computational Chemistry

Theories and Models

Author: Christopher J. Cramer

Publisher: John Wiley & Sons

ISBN: 1118712277

Category: Science

Page: 624

View: 8533

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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.

Algorithmen - Eine Einführung

Author: Thomas H. Cormen,Charles E. Leiserson,Ronald Rivest,Clifford Stein

Publisher: Walter de Gruyter GmbH & Co KG

ISBN: 3110522012

Category: Computers

Page: 1339

View: 9643

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Der "Cormen" bietet eine umfassende und vielseitige Einführung in das moderne Studium von Algorithmen. Es stellt viele Algorithmen Schritt für Schritt vor, behandelt sie detailliert und macht deren Entwurf und deren Analyse allen Leserschichten zugänglich. Sorgfältige Erklärungen zur notwendigen Mathematik helfen, die Analyse der Algorithmen zu verstehen. Den Autoren ist es dabei geglückt, Erklärungen elementar zu halten, ohne auf Tiefe oder mathematische Exaktheit zu verzichten. Jedes der weitgehend eigenständig gestalteten Kapitel stellt einen Algorithmus, eine Entwurfstechnik, ein Anwendungsgebiet oder ein verwandtes Thema vor. Algorithmen werden beschrieben und in Pseudocode entworfen, der für jeden lesbar sein sollte, der schon selbst ein wenig programmiert hat. Zahlreiche Abbildungen verdeutlichen, wie die Algorithmen arbeiten. Ebenfalls angesprochen werden Belange der Implementierung und andere technische Fragen, wobei, da Effizienz als Entwurfskriterium betont wird, die Ausführungen eine sorgfältige Analyse der Laufzeiten der Programme mit ein schließen. Über 1000 Übungen und Problemstellungen und ein umfangreiches Quellen- und Literaturverzeichnis komplettieren das Lehrbuch, dass durch das ganze Studium, aber auch noch danach als mathematisches Nachschlagewerk oder als technisches Handbuch nützlich ist. Für die dritte Auflage wurde das gesamte Buch aktualisiert. Die Änderungen sind vielfältig und umfassen insbesondere neue Kapitel, überarbeiteten Pseudocode, didaktische Verbesserungen und einen lebhafteren Schreibstil. So wurden etwa - neue Kapitel zu van-Emde-Boas-Bäume und mehrfädigen (engl.: multithreaded) Algorithmen aufgenommen, - das Kapitel zu Rekursionsgleichungen überarbeitet, sodass es nunmehr die Teile-und-Beherrsche-Methode besser abdeckt, - die Betrachtungen zu dynamischer Programmierung und Greedy-Algorithmen überarbeitet; Memoisation und der Begriff des Teilproblem-Graphen als eine Möglichkeit, die Laufzeit eines auf dynamischer Programmierung beruhender Algorithmus zu verstehen, werden eingeführt. - 100 neue Übungsaufgaben und 28 neue Problemstellungen ergänzt. Umfangreiches Dozentenmaterial (auf englisch) ist über die Website des US-Verlags verfügbar.

Kristallmodelle

Symmetriemodelle der 32 Kristallklassen zum Selbstbau

Author: Rüdiger Borchardt,Siegfried Turowski

Publisher: Walter de Gruyter GmbH & Co KG

ISBN: 3486844989

Category: Science

Page: 44

View: 1775

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32 Modellbaubögen ermöglichen, Kristalle sämtlicher Klassen selbst zusammenzubauen. Eine kurze Einführung, eine übersichtliche Tabelle der 32 Kristallklassen sowie ein Lernkartensystem komplettieren das Heft. "Kristallmodelle" ist im Set mit weiteren Titeln zum Sonderpreis erhältlich (s. S. 28f.)

Computational Chemistry

A Practical Guide for Applying Techniques to Real World Problems

Author: David Young

Publisher: John Wiley & Sons

ISBN: 0471458430

Category: Science

Page: 408

View: 3659

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A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.

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: 774

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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.

Quantum Chemistry

Author: Donald Allan McQuarrie

Publisher: University Science Books

ISBN: 9781891389504

Category: Science

Page: 690

View: 4924

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One of the best-selling Quantum Chemistry textbooks in the US.

Computational Chemistry

An Introduction to Numerical Analysis

Author: Anthony C. Norris

Publisher: John Wiley & Sons

ISBN: 9780471279495

Category: Science

Page: 454

View: 6082

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Introduction to Computation and Modeling for Differential Equations

Author: Lennart Edsberg

Publisher: John Wiley & Sons

ISBN: 1119018463

Category: Mathematics

Page: 288

View: 9656

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Uses mathematical, numerical, and programming tools to solve differential equations for physical phenomena and engineering problems Introduction to Computation and Modeling for Differential Equations, Second Edition features the essential principles and applications of problem solving across disciplines such as engineering, physics, and chemistry. The Second Edition integrates the science of solving differential equations with mathematical, numerical, and programming tools, specifically with methods involving ordinary differential equations; numerical methods for initial value problems (IVPs); numerical methods for boundary value problems (BVPs); partial differential equations (PDEs); numerical methods for parabolic, elliptic, and hyperbolic PDEs; mathematical modeling with differential equations; numerical solutions; and finite difference and finite element methods. The author features a unique “Five-M” approach: Modeling, Mathematics, Methods, MATLAB®, and Multiphysics, which facilitates a thorough understanding of how models are created and preprocessed mathematically with scaling, classification, and approximation and also demonstrates how a problem is solved numerically using the appropriate mathematical methods. With numerous real-world examples to aid in the visualization of the solutions, Introduction to Computation and Modeling for Differential Equations, Second Edition includes: New sections on topics including variational formulation, the finite element method, examples of discretization, ansatz methods such as Galerkin’s method for BVPs, parabolic and elliptic PDEs, and finite volume methods Numerous practical examples with applications in mechanics, fluid dynamics, solid mechanics, chemical engineering, heat conduction, electromagnetic field theory, and control theory, some of which are solved with computer programs MATLAB and COMSOL Multiphysics® Additional exercises that introduce new methods, projects, and problems to further illustrate possible applications A related website with select solutions to the exercises, as well as the MATLAB data sets for ordinary differential equations (ODEs) and PDEs Introduction to Computation and Modeling for Differential Equations, Second Edition is a useful textbook for upper-undergraduate and graduate-level courses in scientific computing, differential equations, ordinary differential equations, partial differential equations, and numerical methods. The book is also an excellent self-study guide for mathematics, science, computer science, physics, and engineering students, as well as an excellent reference for practitioners and consultants who use differential equations and numerical methods in everyday situations.

An Introduction to Chemoinformatics

Author: Andrew R. Leach,V.J. Gillet

Publisher: Springer Science & Business Media

ISBN: 9781402062902

Category: Computers

Page: 255

View: 446

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Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation. This text aims to provide an introduction to the major techniques of chemoinformatics.


An Introduction to Medicinal Chemistry

Author: Graham L. Patrick

Publisher: Oxford University Press, USA

ISBN: N.A

Category: Medical

Page: 620

View: 5725

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NEW TO THIS EDITION Updated throughout with the latest descoveries Five new chapters covering * the molecular structure of receptors and the mechanisms of signal transduction *combinatorial synthesis * the role of computers in drug design * adrenergics * drug discovery and drug development

Introduction to Relativistic Quantum Chemistry

Author: Kenneth G. Dyall,Knut Faegri Jr.

Publisher: Oxford University Press

ISBN: 9780198032304

Category: Science

Page: 544

View: 4472

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This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.

Physical Chemistry

A Modern Introduction, Second Edition

Author: William M. Davis

Publisher: CRC Press

ISBN: 143981077X

Category: Science

Page: 519

View: 1919

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Designed for a two-semester introductory course sequence in physical chemistry, Physical Chemistry: A Modern Introduction, Second Edition offers a streamlined introduction to the subject. Focusing on core concepts, the text stresses fundamental issues and includes basic examples rather than the myriad of applications often presented in other, more encyclopedic books. Physical chemistry need not appear as a large assortment of different, disconnected, and sometimes intimidating topics. Instead, students should see that physical chemistry provides a coherent framework for chemical knowledge, from the molecular to the macroscopic level. The book offers: Novel organization to foster student understanding, giving students the strongest sophistication in the least amount of time and preparing them to tackle more challenging topics Strong problem-solving emphasis, with numerous end-of-chapter practice exercises, over two dozen in-text worked examples, and a number of clearly identified spreadsheet exercises A quick review in calculus, via an appendix providing the necessary mathematical background for the study of physical chemistry Powerful streamlined development of group theory and advanced topics in quantum mechanics, via appendices covering molecular symmetry and special quantum mechanical approaches

A Practical Introduction to the Simulation of Molecular Systems

Author: Martin J. Field

Publisher: Cambridge University Press

ISBN: 1139465813

Category: Science

Page: N.A

View: 3851

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Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.

Introduction to Chemical Engineering Computing

Author: Bruce A. Finlayson

Publisher: John Wiley & Sons

ISBN: 1118888375

Category: Technology & Engineering

Page: 402

View: 2157

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Step-by-step instructions enable chemical engineers to masterkey software programs and solve complex problems Today, both students and professionals in chemical engineeringmust solve increasingly complex problems dealing with refineries,fuel cells, microreactors, and pharmaceutical plants, to name afew. With this book as their guide, readers learn to solve theseproblems using their computers and Excel, MATLAB, Aspen Plus, andCOMSOL Multiphysics. Moreover, they learn how to check theirsolutions and validate their results to make sure they have solvedthe problems correctly. Now in its Second Edition, Introduction to ChemicalEngineering Computing is based on the author’s firsthandteaching experience. As a result, the emphasis is on problemsolving. Simple introductions help readers become conversant witheach program and then tackle a broad range of problems in chemicalengineering, including: Equations of state Chemical reaction equilibria Mass balances with recycle streams Thermodynamics and simulation of mass transfer equipment Process simulation Fluid flow in two and three dimensions All the chapters contain clear instructions, figures, andexamples to guide readers through all the programs and types ofchemical engineering problems. Problems at the end of each chapter,ranging from simple to difficult, allow readers to gradually buildtheir skills, whether they solve the problems themselves or inteams. In addition, the book’s accompanying website lists thecore principles learned from each problem, both from a chemicalengineering and a computational perspective. Covering a broad range of disciplines and problems withinchemical engineering, Introduction to Chemical EngineeringComputing is recommended for both undergraduate and graduatestudents as well as practicing engineers who want to know how tochoose the right computer software program and tackle almost anychemical engineering problem.