Exploring Aspects Of Computational Chemistry Exercises

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Exploring Aspects Of Computational Chemistry

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Author : Jean-Marie André
language : en
Publisher: Presses universitaires de Namur
Release Date : 1997

Exploring Aspects Of Computational Chemistry written by Jean-Marie André and has been published by Presses universitaires de Namur this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Science categories.

Pris ensemble, les deux volumes offrent une introduction théorique et pratique à la chimie quantique statistique. Ce livre s'adresse à un public spécialisé : étudiants de licence, doctorants, chercheurs...

Exploring Aspects Of Computational Chemistry Exercises

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Author :
language : en
Publisher:
Release Date : 1997

Exploring Aspects Of Computational Chemistry Exercises written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with categories.

Quantum Chemistry

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Author : Tamás Veszprémi
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Quantum Chemistry written by Tamás Veszprémi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.

Problems And Problem Solving In Chemistry Education

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Author : Georgios Tsaparlis
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021

Problems And Problem Solving In Chemistry Education written by Georgios Tsaparlis and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021 with Education categories.

Problem solving is central to the teaching and learning of chemistry at secondary, tertiary and post-tertiary levels of education, opening to students and professional chemists alike a whole new world for analysing data, looking for patterns and making deductions. As an important higher-order thinking skill, problem solving also constitutes a major research field in science education. Relevant education research is an ongoing process, with recent developments occurring not only in the area of quantitative/computational problems, but also in qualitative problem solving. The following situations are considered, some general, others with a focus on specific areas of chemistry: quantitative problems, qualitative reasoning, metacognition and resource activation, deconstructing the problem-solving process, an overview of the working memory hypothesis, reasoning with the electron-pushing formalism, scaffolding organic synthesis skills, spectroscopy for structural characterization in organic chemistry, enzyme kinetics, problem solving in the academic chemistry laboratory, chemistry problem-solving in context, team-based/active learning, technology for molecular representations, IR spectra simulation, and computational quantum chemistry tools. The book concludes with methodological and epistemological issues in problem solving research and other perspectives in problem solving in chemistry. With a foreword by George Bodner.

Ideas Of Quantum Chemistry

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Author : Lucjan Piela
language : en
Publisher: Elsevier
Release Date : 2013-11-21

Ideas Of Quantum Chemistry written by Lucjan Piela and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-21 with Science categories.

Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestible sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. An appendix on the Internet supplements this book. - Presents the widest range of quantum chemical problems covered in one book - Unique structure allows material to be tailored to the specific needs of the reader - Informal language facilitates the understanding of difficult topics

Exploring Chemistry With Electronic Structure Methods

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Author : James B. Foresman
language : en
Publisher:
Release Date : 1996

Exploring Chemistry With Electronic Structure Methods written by James B. Foresman and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Computers categories.

Computational Chemistry

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Author : David Young
language : en
Publisher: John Wiley & Sons
Release Date : 2004-04-07

Computational Chemistry written by David Young and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04-07 with Science categories.

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.

New Horizons In Computational Chemistry Software

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Author : Michael Filatov
language : en
Publisher: Springer Nature
Release Date : 2022-06-28

New Horizons In Computational Chemistry Software written by Michael Filatov and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-06-28 with Science categories.

This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.

Computational Chemistry

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Author : Errol G. Lewars
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-08

Computational Chemistry written by Errol G. Lewars and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-05-08 with Science categories.

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. 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 Hückel 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.

Theory And Applications Of Computational Chemistry

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Author : Clifford Dykstra
language : en
Publisher: Elsevier
Release Date : 2011-10-13

Theory And Applications Of Computational Chemistry written by Clifford Dykstra and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-13 with Science categories.

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