Introduction To Computational Physical Chemistry

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Introduction To Computational Physical Chemistry

Author : Joshua Schrier
ISBN : 1938787900
Genre : Science
File Size : 60.88 MB
Format : PDF
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This book will revolutionize the way physical chemistry is taught by bridging the gap between the traditional "solve a bunch of equations for a very simple model" approach and the computational methods that are used to solve research problems. While some recent textbooks include exercises using pre-packaged Hartree-Fock/DFT calculations, this is largely limited to giving students a proverbial black box. The DIY (do-it-yourself) approach taken in this book helps student gain understanding by building their own simulations from scratch. The reader of this book should come away with the ability to apply and adapt these techniques in computational chemistry to his or her own research problems, and have an enhanced ability to critically evaluate other computational results. This book is mainly intended to be used in conjunction with an existing physical chemistry text, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses.
Category: Science

Introduction To Computational Chemistry

Author : Frank Jensen
ISBN : 9781118825990
Genre : Science
File Size : 88.9 MB
Format : PDF, Docs
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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
Category: Science

Computational Chemistry

Author : Errol G. Lewars
ISBN : 9789048138623
Genre : Science
File Size : 43.99 MB
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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.
Category: Science

Computational Methods In Physics Chemistry And Biology

Author : Paul Harrison
ISBN : 0471495638
Genre : Science
File Size : 83.57 MB
Format : PDF, Kindle
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Providing an accessible introduction to a range of modern computational techniques, this book is perfect for anyone with only a limited knowledge of physics. It leads readers through a series of examples, problems, and practical-based tasks covering the basics to more complex ideas and techniques. The focus is placed on the dynamic area of modern physics, helping readers understand the power and uses of computational physics. * Leads the reader from a basic introduction to more sophisticated techniques * Provides the skill-building exercises necessary to tackle more complex problems * Applies essential techniques to a wide range of key problems
Category: Science

Essentials Of Computational Chemistry

Author : Christopher J. Cramer
ISBN : 9781118712276
Genre : Science
File Size : 87.13 MB
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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.
Category: Science

Computational Chemistry

Author : Errol Lewars
ISBN : 1402074220
Genre : Science
File Size : 79.58 MB
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Table of contents
Category: Science

Introduction To Computational Methods In Many Body Physics

Author : Michael Bonitz
ISBN : UCSD:31822035224823
Genre : Science
File Size : 76.65 MB
Format : PDF
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This book is a multi-purpose and user-friendly textbook covering both fundamentals (in thermodynamics and statistical mechanics) and numerous applications. The emphasis is on simple derivations of simple results which can be compared with experimental data. The first half of the book covers basic thermodynamics, statistical ensembles, Boltzmann and quantum statistics; and the second half covers magnetism, electrostatic interactions (solutions and plasmas), non-equilibrium statistical mechanics, polymers, superfluidity, renormalization theory, and other specialized topics. This book, while serving well as a reference book for research scientists, is especially suitable as a textbook for a one-year statistical mechanics course for undergraduate students in physics, chemistry, engineering, biology, and material sciences. Alternatively, the first 5 chapters of the book can be used as the textbook for an undergraduate one-semester combined thermodynamics/statistical mechanics course (or statistical thermodynamics).
Category: Science

Physical Chemistry

Author : Peter Atkins
ISBN : 9780199689095
Genre : Science
File Size : 37.2 MB
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In this essential guide for students of chemistry, Peter Atkins' Very Short Introduction explains the principles and phenomena of physical chemistry. Using few formulas, Atkins shows how physical chemistry draws its ideas from physics, quantum mechanics, and mathematics, and how it has contributed to our understanding of the natural world.
Category: Science

Computational Chemistry

Author : Anthony Charles Norris
ISBN : 0471279498
Genre : Analyse numérique
File Size : 29.14 MB
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Category: Analyse numérique

Computational Quantum Chemistry

Author : Charles M. Quinn
ISBN : 0080488536
Genre : Science
File Size : 89.26 MB
Format : PDF
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Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations. This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.
Category: Science

Computational Chemistry

Author : David Young
ISBN : 9780471458432
Genre : Science
File Size : 61.59 MB
Format : PDF, Docs
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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.
Category: Science

Physical Chemistry

Author : Robert G. Mortimer
ISBN : 0080878598
Genre : Science
File Size : 74.35 MB
Format : PDF, ePub
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In this third edition, core applications have been added along with more recent developments in the theories of chemical reaction kinetics and molecular quantum mechanics, as well as in the experimental study of extremely rapid chemical reactions. * Fully revised concise edition covering recent developments in the field * Supports student learning with step by step explanation of fundamental principles, an appropriate level of math rigor, and pedagogical tools to aid comprehension * Encourages readers to apply theory in practical situations
Category: Science

Theory And Applications Of Computational Chemistry

Author : Clifford Dykstra
ISBN : 9780080456249
Genre : Science
File Size : 51.85 MB
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Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field
Category: Science

Physical Chemistry

Author : William M. Davis
ISBN : 9781439897898
Genre : Science
File Size : 29.1 MB
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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
Category: Science

Physical Chemistry For The Chemical And Biological Sciences

Author : Raymond Chang
ISBN : 1891389068
Genre : Science
File Size : 58.64 MB
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Hailed by advance reviewers as "a kinder, gentler P. Chem. text," this book meets the needs of an introductory course on physical chemistry, and is an ideal choice for courses geared toward pre-medical and life sciences students. Physical Chemistry for the Chemical and Biological Sciences offers a wealth of applications to biological problems, numerous worked examples and around 1000 chapter-end problems.
Category: Science

Computational Physics

Author : J. M. Thijssen
ISBN : 0521575885
Genre : Computers
File Size : 79.34 MB
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This book describes computational methods used in theoretical physics with emphasis on condensed matter applications.
Category: Computers

Computational Methods In Quantum Chemistry

Author : Ahmed A. Hasanein
ISBN : 981022611X
Genre : Science
File Size : 24.85 MB
Format : PDF
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An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation
Category: Science

Molecular Modelling For Beginners

Author : Alan Hinchliffe
ISBN : 0470843101
Genre : Science
File Size : 69.32 MB
Format : PDF, Kindle
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Eletric Charges and Their Properties. The Forces Between Molecules. Balls on Springs. Molecular Mechanics. The Molecular Potential Energy Surface. A Molecular Mechanics Calculation. Quick Guide to Statical Thermodynamics. Molecular Dynamics. Monte Carlo. Introduction to Quantum Modelling. Quantum Gases. One-Electron Atoms. The Orbital Model. Simple Molecules. The HF-LCAO Model. HF-LCAO Examples. Semi-Empirical Models. Electron Correlation. Destiny Functional Theory and the Kohn-Sham LCAO Equations. Miscellany.
Category: Science