Introduction to Computational Physical Chemistry

Filename: introduction-to-computational-physical-chemistry.pdf
ISBN: 1938787900
Release Date: 2017-06-16
Number of pages: 520
Author: Joshua Schrier
Publisher: University Science Books

Download and read online Introduction to Computational Physical Chemistry in PDF and EPUB 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.

Introduction to Computational Chemistry

Filename: introduction-to-computational-chemistry.pdf
ISBN: 9781118825952
Release Date: 2016-12-14
Number of pages: 664
Author: Frank Jensen
Publisher: John Wiley & Sons

Download and read online Introduction to Computational Chemistry in PDF and EPUB 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

Computational Methods in Physics Chemistry and Biology

Filename: computational-methods-in-physics-chemistry-and-biology.pdf
ISBN: 047149562X
Release Date: 2001-11-28
Number of pages: 201
Author: Paul Harrison
Publisher: John Wiley & Sons

Download and read online Computational Methods in Physics Chemistry and Biology in PDF and EPUB 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

Modern Computational Physical Chemistry

Filename: modern-computational-physical-chemistry.pdf
ISBN: 9155459404
Release Date: 2004
Number of pages: 80
Author: Jorge Llano

Download and read online Modern Computational Physical Chemistry in PDF and EPUB

Physical Chemistry

Filename: physical-chemistry.pdf
ISBN: 9780199689095
Release Date: 2014-04
Number of pages: 128
Author: Peter Atkins
Publisher: Oxford University Press

Download and read online Physical Chemistry in PDF and EPUB 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.

Physical Chemistry A Very Short Introduction

Filename: physical-chemistry-a-very-short-introduction.pdf
ISBN: 9780191003110
Release Date: 2014-04-24
Number of pages: 144
Author: Peter Atkins
Publisher: OUP Oxford

Download and read online Physical Chemistry A Very Short Introduction in PDF and EPUB With the development of a variety of exciting new areas of research involving computational chemistry, nano- and smart materials, and applications of the recently discovered graphene, there can be no doubt that physical chemistry is a vitally important field. It is also perceived as the most daunting branch of chemistry, being necessarily grounded in physics and mathematics and drawing as it does on quantum mechanics, thermodynamics, and statistical thermodynamics. With his typical clarity and hardly a formula in sight, Peter Atkins' Very Short Introduction explores the contributions physical chemistry has made to all branches of chemistry. Providing an insight into its central concepts Atkins reveals the cultural contributions physical chemistry has made to our understanding of the natural world. ABOUT THE SERIES: The Very Short Introductions series from Oxford University Press contains hundreds of titles in almost every subject area. These pocket-sized books are the perfect way to get ahead in a new subject quickly. Our expert authors combine facts, analysis, perspective, new ideas, and enthusiasm to make interesting and challenging topics highly readable.

Computational Chemistry

Filename: computational-chemistry.pdf
ISBN: 9783319309163
Release Date: 2016-09-20
Number of pages: 728
Author: Errol G. Lewars
Publisher: Springer

Download and read online Computational Chemistry in PDF and EPUB 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>

Essentials of Computational Chemistry

Filename: essentials-of-computational-chemistry.pdf
ISBN: 9781118712276
Release Date: 2013-04-29
Number of pages: 624
Author: Christopher J. Cramer
Publisher: John Wiley & Sons

Download and read online Essentials of Computational Chemistry in PDF and EPUB 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.

Physical Chemistry

Filename: physical-chemistry.pdf
ISBN: 9781439810774
Release Date: 2011-12-06
Number of pages: 519
Author: William M. Davis
Publisher: CRC Press

Download and read online Physical Chemistry in PDF and EPUB 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

Introduction to Computational Methods in Many Body Physics

Filename: introduction-to-computational-methods-in-many-body-physics.pdf
ISBN: UCSD:31822035224823
Release Date: 2006
Number of pages: 400
Author: Michael Bonitz
Publisher: Rinton PressInc

Download and read online Introduction to Computational Methods in Many Body Physics in PDF and EPUB 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).

Quantum Computational Chemistry

Filename: quantum-computational-chemistry.pdf
ISBN: 9789811059339
Release Date: 2017-09-22
Number of pages: 290
Author: Taku Onishi
Publisher: Springer

Download and read online Quantum Computational Chemistry in PDF and EPUB This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.

Introduction to computational physics

Filename: introduction-to-computational-physics.pdf
ISBN: 0201513870
Release Date: 1991-02
Number of pages: 283
Author: Marvin L. De Jong
Publisher: Addison-Wesley Longman

Download and read online Introduction to computational physics in PDF and EPUB

An Introduction to Computational Fluid Dynamics

Filename: an-introduction-to-computational-fluid-dynamics.pdf
ISBN: 0131274988
Release Date: 2007
Number of pages: 503
Author: Henk Kaarle Versteeg
Publisher: Pearson Education

Download and read online An Introduction to Computational Fluid Dynamics in PDF and EPUB This book presents the fundamentals of computational fluid dynamics for the novice. It provides a thorough yet user-friendly introduction to the governing equations and boundary conditions of viscous fluid flows and its modelling.

Introduction to Computational Materials Science

Filename: introduction-to-computational-materials-science.pdf
ISBN: 9780521845878
Release Date: 2013-03-28
Number of pages: 414
Author: Richard LeSar
Publisher: Cambridge University Press

Download and read online Introduction to Computational Materials Science in PDF and EPUB Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavior. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modeling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.

Theory and Applications of Computational Chemistry

Filename: theory-and-applications-of-computational-chemistry.pdf
ISBN: 9780080456249
Release Date: 2011-10-13
Number of pages: 1336
Author: Clifford Dykstra
Publisher: Elsevier

Download and read online Theory and Applications of Computational Chemistry in PDF and EPUB 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