Introduction to Computational Chemistry

Author: Frank Jensen

Publisher: John Wiley & Sons

ISBN: 1118825950

Category: Science

Page: 664

View: 5838

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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: 1123

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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: 2516

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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.

Molekülorbitale und Reaktionen organischer Verbindungen

Author: Ian Fleming

Publisher: John Wiley & Sons

ISBN: 3527330690

Category: Chemical bonds

Page: 399

View: 8996

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Der lang erwartete Nachfolger des Klassikers "Grenzorbitale und Reaktionen organischer Verbindungen". Die Molekülorbitalheorie wird einfach, ohne komplizierte mathematische Formeln und mit vielen illustrativen Beispielen erklärt.

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: 3192

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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.

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: 8996

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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: 416

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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.

Computational Chemistry

An Introduction to Numerical Analysis

Author: Anthony C. Norris

Publisher: John Wiley & Sons

ISBN: 9780471279495

Category: Science

Page: 454

View: 1274

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Quantum Chemistry

Author: Donald Allan McQuarrie

Publisher: University Science Books

ISBN: 9781891389504

Category: Science

Page: 690

View: 8244

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

An Introduction to Chemoinformatics

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

Publisher: Springer Science & Business Media

ISBN: 9781402062902

Category: Computers

Page: 255

View: 9709

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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.

Introduction to Computation and Modeling for Differential Equations

Author: Lennart Edsberg

Publisher: John Wiley & Sons

ISBN: 1119018463

Category: Mathematics

Page: 288

View: 7750

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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.

Elementary Quantum Chemistry

Author: Frank L. Pilar

Publisher: Courier Corporation

ISBN: 9780486414645

Category: Science

Page: 599

View: 3907

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Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.

Chemical Modelling

Applications And Theory

Author: Alan Hinchliffe

Publisher: Royal Society of Chemistry

ISBN: 9780854042487

Category: Reference

Page: 400

View: 6964

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Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Volume 5 covers literature published from June 2005 to May 2007.

Introduction to Relativistic Quantum Chemistry

Author: Kenneth G. Dyall,Knut Faegri Jr.

Publisher: Oxford University Press

ISBN: 9780198032304

Category: Science

Page: 544

View: 7877

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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.

Linear-Scaling Techniques in Computational Chemistry and Physics

Methods and Applications

Author: Robert Zaleśny,Manthos G. Papadopoulos,Paul G. Mezey,Jerzy Leszczynski

Publisher: Springer Science & Business Media

ISBN: 9789048128532

Category: Science

Page: 516

View: 9343

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"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.

Physikalische Chemie

Author: Peter W. Atkins,Julio de Paula,Michael Bär,Anna Schleitzer,Carsten Heinisch

Publisher: John Wiley & Sons

ISBN: 3527315462

Category: Science

Page: 1220

View: 9814

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