Matrix Isolation, Dispersive Kinetics, and AB Initio Calculations on Organometallic Intermediates PDF Download

Author: Carl Richard Kemnitz
Publisher:
ISBN:
Category :
Languages : en
Pages : 506

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Author: Manfred Reetz
Publisher: Springer Science & Business Media
ISBN: 3540734953
Category : Science
Languages : en
Pages : 348

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This book provides an excellent overview on state-of-the-art of modern organocatalysis. It presents the contributions from leading experts, with backgrounds in academia and industry, to an Ernst Schering Research Foundation Symposium held in April 2007. It will be of interest to those who want a general overview of the topic, but also to those who want to learn more about the state-of-the-art, current trends and perspectives in this highly dynamic field of research.

Author: Kristof T. Schütt
Publisher: Springer Nature
ISBN: 3030402452
Category : Science
Languages : en
Pages : 473

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Book Description
Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.

Author: Dominik Marx
Publisher: Cambridge University Press
ISBN: 1139477196
Category : Science
Languages : en
Pages : 503

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Book Description
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.

Author:
Publisher:
ISBN:
Category : Spectrum analysis
Languages : en
Pages : 1004

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Author: Michael B. Smith
Publisher: John Wiley & Sons
ISBN: 0470084944
Category : Science
Languages : en
Pages : 2379

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The Sixth Edition of a classic in organic chemistry continues its tradition of excellence Now in its sixth edition, March's Advanced Organic Chemistry remains the gold standard in organic chemistry. Throughout its six editions, students and chemists from around the world have relied on it as an essential resource for planning and executing synthetic reactions. The Sixth Edition brings the text completely current with the most recent organic reactions. In addition, the references have been updated to enable readers to find the latest primary and review literature with ease. New features include: More than 25,000 references to the literature to facilitate further research Revised mechanisms, where required, that explain concepts in clear modern terms Revisions and updates to each chapter to bring them all fully up to date with the latest reactions and discoveries A revised Appendix B to facilitate correlating chapter sections with synthetic transformations

Author: John C. Lindon
Publisher:
ISBN:
Category : Science
Languages : en
Pages : 1008

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The Encyclopedia provides coverage of current knowledge in the field of spectroscopy and related areas.

Author: Jerzy Skrzypek
Publisher:
ISBN:
Category : Catalysis
Languages : en
Pages : 174

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Author: Francis A. Carey
Publisher: Springer Science & Business Media
ISBN: 0387448993
Category : Science
Languages : en
Pages : 1216

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Book Description
The two-part, fifth edition of Advanced Organic Chemistry has been substantially revised and reorganized for greater clarity. The material has been updated to reflect advances in the field since the previous edition, especially in computational chemistry. Part A covers fundamental structural topics and basic mechanistic types. It can stand-alone; together, with Part B: Reaction and Synthesis, the two volumes provide a comprehensive foundation for the study in organic chemistry. Companion websites provide digital models for study of structure, reaction and selectivity for students and exercise solutions for instructors.

Author: Arvi Rauk
Publisher: John Wiley & Sons
ISBN: 0471461849
Category : Science
Languages : en
Pages : 360

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A practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction Theory of Organic Chemistry, Second Edition introduces students to the fascinating world of organic chemistry at the mechanistic level with a thoroughly self-contained, well-integrated exposition of orbital interaction theory and its applications in modern organic chemistry. Professor Rauk reviews the concepts of symmetry and orbital theory, and explains reactivity in common functional groups and reactive intermediates in terms of orbital interaction theory. Aided by numerous examples and worked problems, he guides readers through basic chemistry concepts, such as acid and base strength, nucleophilicity, electrophilicity, and thermal stability (in terms of orbital interactions), and describes various computational models for describing those interactions. Updated and expanded, this latest edition of Orbital Interaction Theory of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application examples, and worked problems. The text is complemented by an interactive computer program that displays orbitals graphically and is available through a link to a Web site. Orbital Interaction Theory of Organic Chemistry, Second Edition is an excellent text for advanced-level undergraduate and graduate students in organic chemistry. It is also a valuable working resource for professional chemists seeking guidance on interpreting the quantitative data produced by modern computational chemists.