Mathematical Challenges From Theoretical Computational Chemistry

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Mathematical Challenges from Theoretical/Computational Chemistry

Author : Committee on Mathematical Challenges from Computational Chemistry
Publisher : National Academies Press
ISBN 13 : 0309560640
Total Pages : 144 pages
Book Rating : 4.3/5 (95 download)

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Book Synopsis Mathematical Challenges from Theoretical/Computational Chemistry by : Committee on Mathematical Challenges from Computational Chemistry

Download or read book Mathematical Challenges from Theoretical/Computational Chemistry written by Committee on Mathematical Challenges from Computational Chemistry and published by National Academies Press. This book was released on 1995-04-12 with total page 144 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.

Mathematical Challenges from Theoretical/Computational Chemistry

Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 030917662X
Total Pages : 143 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Mathematical Challenges from Theoretical/Computational Chemistry by : National Research Council

Download or read book Mathematical Challenges from Theoretical/Computational Chemistry written by National Research Council and published by National Academies Press. This book was released on 1995-03-29 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.

Mathematical Challenges from Theoretical/computational Chemistry

Author : National Research Council (États-Unis). Committee on Mathematical Challenges from Computational Chemistry
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (773 download)

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Book Synopsis Mathematical Challenges from Theoretical/computational Chemistry by : National Research Council (États-Unis). Committee on Mathematical Challenges from Computational Chemistry

Download or read book Mathematical Challenges from Theoretical/computational Chemistry written by National Research Council (États-Unis). Committee on Mathematical Challenges from Computational Chemistry and published by . This book was released on 1995 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Mathematical Physics in Theoretical Chemistry

Author : S.M. Blinder
Publisher : Elsevier
ISBN 13 : 0128137010
Total Pages : 426 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Mathematical Physics in Theoretical Chemistry by : S.M. Blinder

Download or read book Mathematical Physics in Theoretical Chemistry written by S.M. Blinder and published by Elsevier. This book was released on 2018-11-26 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. - Brings together the most important aspects and recent advances in theoretical and computational chemistry - Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers - Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry

Mathematical Models and Methods for Ab Initio Quantum Chemistry

Author : M. Defranceschi
Publisher : Springer Science & Business Media
ISBN 13 : 3642572375
Total Pages : 247 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Mathematical Models and Methods for Ab Initio Quantum Chemistry by : M. Defranceschi

Download or read book Mathematical Models and Methods for Ab Initio Quantum Chemistry written by M. Defranceschi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.

Theoretical and Computational Chemistry

Author : Iwona Gulaczyk
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110678217
Total Pages : 270 pages
Book Rating : 4.1/5 (16 download)

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Book Synopsis Theoretical and Computational Chemistry by : Iwona Gulaczyk

Download or read book Theoretical and Computational Chemistry written by Iwona Gulaczyk and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-06-08 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.

Beyond the Molecular Frontier

Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 0309168392
Total Pages : 238 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Beyond the Molecular Frontier by : National Research Council

Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

Computational Organic Chemistry

Author : Steven M. Bachrach
Publisher : John Wiley & Sons
ISBN 13 : 1118291921
Total Pages : 653 pages
Book Rating : 4.1/5 (182 download)

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Book Synopsis Computational Organic Chemistry by : Steven M. Bachrach

Download or read book Computational Organic Chemistry written by Steven M. Bachrach and published by John Wiley & Sons. This book was released on 2014-04-07 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

Group Theory Applied to Chemistry

Author : Arnout Jozef Ceulemans
Publisher : Springer Science & Business Media
ISBN 13 : 940076863X
Total Pages : 276 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis Group Theory Applied to Chemistry by : Arnout Jozef Ceulemans

Download or read book Group Theory Applied to Chemistry written by Arnout Jozef Ceulemans and published by Springer Science & Business Media. This book was released on 2013-09-03 with total page 276 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemists are used to the operational definition of symmetry, which crystallographers introduced long before the advent of quantum mechanics. The ball-and-stick models of molecules naturally exhibit the symmetrical properties of macroscopic objects. However, the practitioner of quantum chemistry and molecular modeling is not concerned with balls and sticks, but with subatomic particles: nuclei and electrons. This textbook introduces the subtle metaphors which relate our macroscopic understanding of symmetry to the molecular world. It gradually explains how bodily rotations and reflections, which leave all inter-particle distances unaltered, affect the study of molecular phenomena that depend only on these internal distances. It helps readers to acquire the skills to make use of the mathematical tools of group theory for whatever chemical problems they are confronted with in the course of their own research.

Essentials of Computational Chemistry

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
ISBN 13 : 1118712277
Total Pages : 624 pages
Book Rating : 4.1/5 (187 download)

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Book Synopsis Essentials of Computational Chemistry by : Christopher J. Cramer

Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Chemistry Using the PC

Author : Donald W. Rogers
Publisher : John Wiley & Sons
ISBN 13 : 0471474916
Total Pages : 371 pages
Book Rating : 4.4/5 (714 download)

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Book Synopsis Computational Chemistry Using the PC by : Donald W. Rogers

Download or read book Computational Chemistry Using the PC written by Donald W. Rogers and published by John Wiley & Sons. This book was released on 2003-10-21 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.

Handbook of Computational Quantum Chemistry

Author : David B. Cook
Publisher : Courier Corporation
ISBN 13 : 0486443078
Total Pages : 852 pages
Book Rating : 4.4/5 (864 download)

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Book Synopsis Handbook of Computational Quantum Chemistry by : David B. Cook

Download or read book Handbook of Computational Quantum Chemistry written by David B. Cook and published by Courier Corporation. This book was released on 2005-08-02 with total page 852 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

Computational Chemistry

Author : David Young
Publisher : John Wiley & Sons
ISBN 13 : 0471458430
Total Pages : 408 pages
Book Rating : 4.4/5 (714 download)

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Book Synopsis Computational Chemistry by : David Young

Download or read book Computational Chemistry written by David Young and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Introduction to Computational Chemistry

Author : Frank Jensen
Publisher : John Wiley & Sons
ISBN 13 : 1118825950
Total Pages : 1056 pages
Book Rating : 4.1/5 (188 download)

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Book Synopsis Introduction to Computational Chemistry by : Frank Jensen

Download or read book Introduction to Computational Chemistry written by Frank Jensen and published by John Wiley & Sons. This book was released on 2016-12-14 with total page 1056 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Quantum Chemistry

Author : Joseph J W McDouall
Publisher : Royal Society of Chemistry
ISBN 13 : 1782625860
Total Pages : 252 pages
Book Rating : 4.7/5 (826 download)

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Book Synopsis Computational Quantum Chemistry by : Joseph J W McDouall

Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.

Mathematics and Computation

Author : Avi Wigderson
Publisher : Princeton University Press
ISBN 13 : 0691189137
Total Pages : 434 pages
Book Rating : 4.6/5 (911 download)

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Book Synopsis Mathematics and Computation by : Avi Wigderson

Download or read book Mathematics and Computation written by Avi Wigderson and published by Princeton University Press. This book was released on 2019-10-29 with total page 434 pages. Available in PDF, EPUB and Kindle. Book excerpt: From the winner of the Turing Award and the Abel Prize, an introduction to computational complexity theory, its connections and interactions with mathematics, and its central role in the natural and social sciences, technology, and philosophy Mathematics and Computation provides a broad, conceptual overview of computational complexity theory—the mathematical study of efficient computation. With important practical applications to computer science and industry, computational complexity theory has evolved into a highly interdisciplinary field, with strong links to most mathematical areas and to a growing number of scientific endeavors. Avi Wigderson takes a sweeping survey of complexity theory, emphasizing the field’s insights and challenges. He explains the ideas and motivations leading to key models, notions, and results. In particular, he looks at algorithms and complexity, computations and proofs, randomness and interaction, quantum and arithmetic computation, and cryptography and learning, all as parts of a cohesive whole with numerous cross-influences. Wigderson illustrates the immense breadth of the field, its beauty and richness, and its diverse and growing interactions with other areas of mathematics. He ends with a comprehensive look at the theory of computation, its methodology and aspirations, and the unique and fundamental ways in which it has shaped and will further shape science, technology, and society. For further reading, an extensive bibliography is provided for all topics covered. Mathematics and Computation is useful for undergraduate and graduate students in mathematics, computer science, and related fields, as well as researchers and teachers in these fields. Many parts require little background, and serve as an invitation to newcomers seeking an introduction to the theory of computation. Comprehensive coverage of computational complexity theory, and beyond High-level, intuitive exposition, which brings conceptual clarity to this central and dynamic scientific discipline Historical accounts of the evolution and motivations of central concepts and models A broad view of the theory of computation's influence on science, technology, and society Extensive bibliography

Theory and Applications of Computational Chemistry

Author : Clifford Dykstra
Publisher : Elsevier
ISBN 13 : 0080456243
Total Pages : 1336 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra

Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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