Non Covalent Interactions In Quantum Chemistry And Physics

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Non-covalent Interactions in Quantum Chemistry and Physics

Alberto Otero de la Roza,Gino A. DiLabio
Non covalent Interactions in Quantum Chemistry and Physics Book PDF

Author : Alberto Otero de la Roza,Gino A. DiLabio
Publisher : Elsevier
Page : 476 pages
File Size : 43,5 Mb
Release : 2017-06-15
Category : Science
ISBN : 9780128098363

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Non-covalent Interactions in Quantum Chemistry and Physics by Alberto Otero de la Roza,Gino A. DiLabio Pdf

Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques. Summarizes the state-of-the-art in the computational intermolecular interactions field in a comprehensive work Introduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of information Presents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems

Noncovalent Forces

Steve Scheiner
Noncovalent Forces Book PDF

Author : Steve Scheiner
Publisher : Springer
Page : 532 pages
File Size : 55,9 Mb
Release : 2015-04-16
Category : Science
ISBN : 9783319141633

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Noncovalent Forces by Steve Scheiner Pdf

Computational methods, and in particular quantum chemistry, have taken the lead in our growing understanding of noncovalent forces, as well as in their categorization. This volume describes the current state of the art in terms of what we now know, and the current questions requiring answers in the future. Topics range from very strong (ionic) to very weak (CH--π) interactions. In the intermediate regime, forces to be considered are H-bonds, particularly CH--O and OH--metal, halogen, chalcogen, pnicogen and tetrel bonds, aromatic stacking, dihydrogen bonds, and those involving radicals. Applications include drug development and predictions of crystal structure.

Non-covalent Interactions

Pavel Hobza,Klaus Müller-Dethlefs
Non covalent Interactions Book PDF

Author : Pavel Hobza,Klaus Müller-Dethlefs
Publisher : Royal Society of Chemistry
Page : 239 pages
File Size : 54,5 Mb
Release : 2010
Category : Science
ISBN : 9781847558534

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Non-covalent Interactions by Pavel Hobza,Klaus Müller-Dethlefs Pdf

Co-authored by an experimentalist (Klaus M3ller-Dethlefs ) and theoretician (Pavel Hobza), the aim of this book is to provide a general introduction into the science behind non-covalent interactions and molecular complexes using some important experimental and theoretical methods and approaches.

Reviews in Computational Chemistry, Volume 29

Abby L. Parrill,Kenny B. Lipkowitz
Reviews in Computational Chemistry Volume 29 Book PDF

Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 486 pages
File Size : 54,5 Mb
Release : 2016-04-11
Category : Science
ISBN : 9781119103936

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Reviews in Computational Chemistry, Volume 29 by Abby L. Parrill,Kenny B. Lipkowitz Pdf

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding

Noncovalent Interactions in Catalysis

Kamran T Mahmudov,Maximilian N Kopylovich,M Fatima C Guedes da Silva,Armando J L Pombeiro
Noncovalent Interactions in Catalysis Book PDF

Author : Kamran T Mahmudov,Maximilian N Kopylovich,M Fatima C Guedes da Silva,Armando J L Pombeiro
Publisher : Royal Society of Chemistry
Page : 644 pages
File Size : 50,9 Mb
Release : 2019-03-04
Category : Catalysis
ISBN : 9781788014687

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Noncovalent Interactions in Catalysis by Kamran T Mahmudov,Maximilian N Kopylovich,M Fatima C Guedes da Silva,Armando J L Pombeiro Pdf

Noncovalent interactions often provide the spine of biomolecular and material structures, and can therefore play a key role in biological and catalytic processes. Selectivity in chemical reactions, particularly in catalytic processes, is often an orchestral action of various noncovalent interactions occurring in intermediates and transition states. Although the role of hydrogen bonding is well explored in catalysis, the other types of weak interactions, namely cation-π, anion-π, π-π stacking, pseudo-agostic, halogen, chalcogen, pnictogen, tetrel and icosagen bonds, must also be considered. Naturally, the chemo-, regio- or stereoselectivity of a reaction depends on the stability of such noncovalent-interaction-supported species in catalytic systems. Therefore, an in-depth understanding of these weak interactions may be the key to designing new catalytic materials. Providing an overview of the role of these different types of noncovalent interactions in both homogenous and heterogeneous catalysis, this book is a valuable resource for synthetic chemists who are interested in exploring and further developing noncovalent-interaction-assisted synthesis and catalysis.

Quantum Chemistry

David B. Cook
Quantum Chemistry Book PDF

Author : David B. Cook
Publisher : Imperial College Press
Page : 276 pages
File Size : 41,9 Mb
Release : 2008
Category : Science
ISBN : 9781848162655

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Quantum Chemistry by David B. Cook Pdf

This book is a presentation of a qualitative theory of chemical bonding stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to ?rationalize? the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, physical and inorganic chemistry.

Quantum Systems in Chemistry and Physics, Part II

Anonim
Quantum Systems in Chemistry and Physics Part II Book PDF

Author : Anonim
Publisher : Academic Press
Page : 361 pages
File Size : 49,5 Mb
Release : 1998-11-05
Category : Science
ISBN : 9780080582573

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Quantum Systems in Chemistry and Physics, Part II by Anonim Pdf

The description of quantum systems is fundamental to an understanding of many problems in chemistry and physics. This volume records a representative slection of the papers delivered at the second European Workshop on Quantum Systems in Chemistry and Physics which was held at Jesus College, Oxford, April 6-9, 1997. The purpose of this international Workshop was to bring together chemists and physicists with a common interest--the quantum mechanical many-body problem--and to encourage collaboration and exchange of ideas on the fundamentals by promoting innovative theory and conceptual development rather than improvements in computatorial techniques and routine applications. Covers the following topics: Density matrices and density functional theory Electron correlation Relativistic effects Valence theory Nuclear motion Response theory Condensed matter Chemical reactions

Protein Simulations

Valerie Daggett
Protein Simulations Book PDF

Author : Valerie Daggett
Publisher : Elsevier
Page : 477 pages
File Size : 50,6 Mb
Release : 2003-11-26
Category : Medical
ISBN : 9780080493787

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Protein Simulations by Valerie Daggett Pdf

Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function. * Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations

Polish Quantum Chemistry from Kolos to Now

Monika Musial,Ireneusz Grabowski
Polish Quantum Chemistry from Kolos to Now Book PDF

Author : Monika Musial,Ireneusz Grabowski
Publisher : Elsevier
Page : 438 pages
File Size : 40,9 Mb
Release : 2023-06-05
Category : Science
ISBN : 9780443185953

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Polish Quantum Chemistry from Kolos to Now by Monika Musial,Ireneusz Grabowski Pdf

Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more. Updates on the latest developments and performance of SAPT Presents key theory and applications of high precision calculations for few electron systems Includes discussions on the development and applications of the DFT approach

Advances in Quantum Chemistry

Anonim
Advances in Quantum Chemistry Book PDF

Author : Anonim
Publisher : Elsevier
Page : 304 pages
File Size : 42,6 Mb
Release : 2004-07-02
Category : Science
ISBN : 9780080544076

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Advances in Quantum Chemistry by Anonim Pdf

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. The intention of this and the next volume in this series is to present the latest developments in the field of energy deposition as it is actually viewed by many of the major researchers working in this area. It is hard to incorporate all of the important players and all of the topics related to energy deposition in the limited space available; however the editors have tried to present the state of the art as it is now. High quality and thorough reviews of various aspects of quantum chemistry

Non-Covalent Interactions in Proteins

Andrey Karshikoff
Non Covalent Interactions in Proteins Book PDF

Author : Andrey Karshikoff
Publisher : World Scientific Publishing Company
Page : 446 pages
File Size : 40,7 Mb
Release : 2021
Category : Science
ISBN : 9811228086

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Non-Covalent Interactions in Proteins by Andrey Karshikoff Pdf

"This interdisciplinary book unites comprehensive considerations of the physics of non-covalent interactions with the specificity of their biochemical application in protein sciences, succeeding where pure physics and biochemical textbooks have failed. This second edition includes new chapters on intrinsically disordered proteins, microcalorimetry of proteins, cold denaturation, thermodynamic stability and thermal adaptability of proteins"--

Intra- and Intermolecular Interactions between Non-covalently Bonded Species

Elliot R. Bernstein
Intra and Intermolecular Interactions between Non covalently Bonded Species Book PDF

Author : Elliot R. Bernstein
Publisher : Elsevier
Page : 310 pages
File Size : 43,9 Mb
Release : 2020-09-10
Category : Science
ISBN : 9780128175873

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Intra- and Intermolecular Interactions between Non-covalently Bonded Species by Elliot R. Bernstein Pdf

The study of gases, clusters, liquids, and solids as units or systems, eventually focuses on the properties of these systems as governed by interactions between atoms, molecules, and radicals that are not covalently bonded to one another. The stereo/spatial properties of molecular species themselves are similarly controlled, with such interactions found throughout biological, polymeric, and cluster systems and are a central feature of chemical reactions. Nevertheless, these interactions are poorly described and characterized, with efforts to do so, usually based on a particular quantum or even classical mechanical procedure, obscuring the fundamental nature of the interactions in the process. Intra- and Intermolecular Interactions Between Noncovalently Bonded Species addresses this issue directly, defining the nature of the interactions and discussing how they should and should not be described. It reviews both theoretical developments and experimental procedures in order to explore interactions between nonbonded entities in such a fundamental manner as to elucidate their nature and origins. Drawing attention to the extensive experience of its editor and team of expert authors, Intra- and Intermolecular Interactions Between Noncovalently Bonded Species is an indispensable guide to the foundational knowledge, latest advances, most pressing challenges, and future directions for all those whose work is influenced by these interactions. Comprehensively describes the nature of interactions between nonbonded species in biological systems, liquids, crystals, clusters, and in particular, water. Combines fundamental, theoretical, background information based on various approximations with the knowledge of experimental techniques. Outlines interactions clearly and consistently with a particular focus on frequency and time-resolved spectroscopies as applied to these interactions.

Conjugated Polymers

John R. Reynolds,Barry C. Thompson,Terje A. Skotheim
Conjugated Polymers Book PDF

Author : John R. Reynolds,Barry C. Thompson,Terje A. Skotheim
Publisher : CRC Press
Page : 718 pages
File Size : 42,6 Mb
Release : 2019-03-27
Category : Technology & Engineering
ISBN : 9781351659802

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Conjugated Polymers by John R. Reynolds,Barry C. Thompson,Terje A. Skotheim Pdf

The Fourth Edition of the Handbook of Conducting Polymers, Two-Volume Set continues to be the definitive resource on the topic of conducting polymers. Completely updated with an extensive list of authors that draws on past and new contributors, the book takes into account the significant developments both in fundamental understanding and applications since publication of the previous edition. One of two volumes comprising the comprehensive Handbook, Conjugated Polymers: Perspective, Theory, and New Materials features new chapters on the fundamental theory and new materials involved in conducting polymers. It discusses the history of physics and chemistry of these materials and the theory behind them. Finally, it details polymer and materials chemistry including such topics as conjugated block copolymers, metal-containing conjugated polymers, and continuous flow processing. Aimed at researchers, advanced students, and industry professionals working in materials science and engineering, this book covers fundamentals, recent progress, and new materials involved in conducting polymers and includes a wide-ranging listing of comprehensive chapters authored by an international team of experts.

Quantum Theory of the Chemical Bond

R. Daudel
Quantum Theory of the Chemical Bond Book PDF

Author : R. Daudel
Publisher : Springer
Page : 132 pages
File Size : 45,6 Mb
Release : 1974-09-30
Category : Science
ISBN : UOM:39015078667311

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Quantum Theory of the Chemical Bond by R. Daudel Pdf

The present text is a rational analysis of the concept of the chemical bond by means of the principles of wave mechanics. The discussion of the material has been arranged so as to render its main content comprehensible for readers who may not have had pre"ious training in quantum mechanics. The text comprises three major parts. It begins with an exposition of the fundamental ideas. In this section the principles are reviewed from which de Broglie developed his mechanics; this allows the book to be read by chemistry majors and freshmen alike. However, we believe that it may also be of interest to university-and college teachers who must include certain aspects of quantum chemistry into their courses while being insufficiently familiar with the subject. It may even be of interest to science teachers in secondary schools. Finally, having been a witness to the evolution of these notions for over a quarter of a century, we present certain concepts from a particular point of view which might prove attractive to chemists of all kinds, perhaps even quantum chemists. The second, more technical part summarizes the methods of constructing wave functions that describe the electrons in molecules. This section can only be fully appreciated by those readers who are familiar with some aspects of the algorithms used in quantum mechanics.

Quantum Chemistry in the Age of Machine Learning

Pavlo O. Dral
Quantum Chemistry in the Age of Machine Learning Book PDF

Author : Pavlo O. Dral
Publisher : Elsevier
Page : 702 pages
File Size : 40,7 Mb
Release : 2022-09-16
Category : Science
ISBN : 9780323886048

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Quantum Chemistry in the Age of Machine Learning by Pavlo O. Dral Pdf

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 by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. Compiles advances of machine learning in quantum chemistry across different areas into a single resource Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry