Quantum chemistry requires ever higher computational performance, with more and more sophisticated and dedicated Python scripts being required to solve challenging problems. Although resources for basic use of Python are widely (and often freely)...Loe edasi...
(Ilmumisaeg: 17-Apr-2025, Hardback, Kirjastus: John Wiley & Sons Inc, ISBN-13: 9781119472599)
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A comprehensive review of molecular symmetry topics, presenting their practical applications in the context of computational quantum chemistry This book explores the various symmetries that appear in calculations of molecular electronic...Loe edasi...
Computational Quantum Chemistry is an extremely useful tool for teaching and research alike. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of diff...Loe edasi...
(Ilmumisaeg: 05-Jun-2024, Hardback, Kirjastus: Springer International Publishing AG, ISBN-13: 9783031514425)
This is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry. Notable updates include a review of references up to...Loe edasi...
Computational Quantum Chemistry: Theory and Programming is a practical guide aimed at helping readers make the transition from being users of computational chemistry to developers of computational chemistry methods. After introducing quantum c...Loe edasi...
Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry b...Loe edasi...
This book systematically discusses the computional methods of organometallic catalysis. It not only provides a theoretical overview of organometallic catalysis, but also describes the computional studies for the mechanism of transition-metal-assisted...Loe edasi...
Computational Quantum Chemistry is an extremely useful tool for teaching and research alike. It stipulates information in an accessible manner for scientific investigators, researchers and entrepreneurs. The book supplies an overview of the field an...Loe edasi...
An In-Depth View of Hardware Issues, Programming Practices, and Implementation of Key Methods Exploring the challenges of parallel programming from the perspective of quantum chemists, Parallel Computing in Quantum Chemistry thoroughly co...Loe edasi...
Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those resu...Loe edasi...
(Ilmumisaeg: 17-May-2016, Hardback, Kirjastus: Springer International Publishing AG, ISBN-13: 9783319302904)
This book explains how the partial differential equations (pdes) in electroanalytical chemistry can be solved numerically. It guides the reader through the topic in a very didactic way, by first introducing and discussing the basic equations along wi...Loe edasi...
Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld
Sari: Challenges and Advances in Computational Chemistry and Physics
(Ilmumisaeg: 28-Oct-2015, Hardback, Kirjastus: Springer International Publishing AG, ISBN-13: 9783319216256)
This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detai...Loe edasi...
Sari: Theoretical and Computational Chemistry Series
(Ilmumisaeg: 03-Jun-2013, Hardback, Kirjastus: Royal Society of Chemistry, ISBN-13: 9781849736084)
Metabolomics is an emerging field and this is the first book to present chromatographic techniques in metabolomics in a fundamental way. Sample preparation and quality control are crucial aspects which are described in detail. Uniquely, guidelin...Loe edasi...
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The second edition of this popular textbook has been revised to improve explanations and to add topics which were not featured in the first edition. It also contains extended, updated examples and references. The questions (the hallmark of a genuine...Loe edasi...
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 Molecula...Loe edasi...
It is an indisputable fact that computational physics form part of the essential landscape of physical science and physical education. When writing such a book, one is faced with numerous decisions, e. g. : Which topics should be included? What shoul...Loe edasi...
(Ilmumisaeg: 18-Sep-2009, Hardback, Kirjastus: John Wiley & Sons Inc, ISBN-13: 9780470699973)
Over the past several decades there have been major advances in our ability to evaluate computationally the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moores Law increase in co...Loe edasi...
Written to serve as a reference for the design and implementation of parallel quantum chemistry programs, this work examines parallel programming challenges from the perspective of a quantum chemist. Focusing on good parallel program design and perfo...Loe edasi...
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....Loe edasi...
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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 bu...Loe edasi...
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Computational chemistry has become extremely important, being widely used in academic and industrial research. This book provides an overview of the field and explains the basic underlying theory at a meaningful level that is not beyond beginners. I...Loe edasi...
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Applying spreadsheet technology to the numerical analysis of atomic and molecular orbital calculations, Quinn (chemistry, National U. of Ireland) demonstrates the fundamental concepts of basic set theory. Chapters cover numerical integration, orthono...Loe edasi...
Sari: Progress in Theoretical Chemistry and Physics
(Ilmumisaeg: 31-Dec-2001, Hardback, Kirjastus: Springer-Verlag New York Inc., ISBN-13: 9781402002151)
Schweizer (theoretical astrophysics and computational physics, U. Tnbingen, Germany) presents an introduction to computational physics aimed at audiences with a background in both quantum physics and computing. He discusses numerical methods adequate...Loe edasi...
(Ilmumisaeg: 01-Mar-1998, Hardback, Kirjastus: Oxford University Press, ISBN-13: 9780198501145)
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This text provides an accessible introduction to the theory of the main streams of quantum chemical ideas. Throughout the book, the practical implementation of the main areas of quantum chemistry accompanies the theoretical explanation....Loe edasi...
The papers collected in this volume were presented at an international symposium on Computational Methods in Chemistry. This symposium was sponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham...Loe edasi...
