Non Covalent Interactions in Quantum Chemistry and Physics Book

Non Covalent Interactions in Quantum Chemistry and Physics


  • Author : Alberto Otero de la Roza
  • Publisher : Elsevier
  • Release Date : 2017-06-01
  • Genre: Science
  • Pages : 1100
  • ISBN 10 : 012809835X

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Non Covalent Interactions in Quantum Chemistry and Physics Excerpt :

Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for new researchers and a standard reference for researchers publishing in the area of non-covalent interactions. The book puts theory and applications side-by-side and allows the reader to gauge the strengths and weaknesses of different techniques. It 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. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and applications. 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, giving them a single source for study Presents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they have been applied to solve practical problems

Non covalent Interactions in Quantum Chemistry and Physics Book

Non covalent Interactions in Quantum Chemistry and Physics


  • Author : Alberto Otero de la Roza
  • Publisher : Elsevier
  • Release Date : 2017-06-15
  • Genre: Science
  • Pages : 476
  • ISBN 10 : 9780128098363

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Non covalent Interactions in Quantum Chemistry and Physics Excerpt :

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 Book

Noncovalent Forces


  • Author : Steve Scheiner
  • Publisher : Springer
  • Release Date : 2015-04-16
  • Genre: Science
  • Pages : 532
  • ISBN 10 : 9783319141633

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Noncovalent Forces Excerpt :

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.

Noncovalent Interactions in Catalysis Book

Noncovalent Interactions in Catalysis


  • Author : Kamran T Mahmudov
  • Publisher : Royal Society of Chemistry
  • Release Date : 2019-03-04
  • Genre: Catalysis
  • Pages : 644
  • ISBN 10 : 9781788014687

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Noncovalent Interactions in Catalysis Excerpt :

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.

Reviews in Computational Chemistry Book

Reviews in Computational Chemistry


  • Author : Abby L. Parrill
  • Publisher : John Wiley & Sons
  • Release Date : 2016-03-09
  • Genre: Science
  • Pages : 480
  • ISBN 10 : 9781119157564

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Reviews in Computational Chemistry Excerpt :

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

Non covalent Interactions Book

Non covalent Interactions


  • Author : Pavel Hobza
  • Publisher : Royal Society of Chemistry
  • Release Date : 2010
  • Genre: Science
  • Pages : 239
  • ISBN 10 : 9781847558534

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Non covalent Interactions Excerpt :

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. It is the first monograph on this subject written in close collaboration between a theoretician and an experimentalist which presents a coherent description of non-covalent interactions viewed from these two perspectives. The book describes the experimental and theoretical techniques, and some results obtained by these, which are useful in conveying the principles underlying the observable or computable properties of molecular clusters. The chemical and physical background underlying non-covalent interactions are treated comprehensively and non-covalent interactions is contrasted to ionic, covalent and metallic bonding. The role of dispersion and electrostatic interactions, static and induced multipole moments, charge transfer and charge localisation and de-localisation are described. In addition, the nomenclature and classification of non-covalent interactions and molecular clusters is discussed since there is still no unique agreement on it. The authors were among first who coined the term non-covalent for intermolecular interactions and all interactions can thus be categorised as metallic, covalent and non-covalent. The book covers covalent bonding where the properties of a moiety in a molecular cluster are concerned, for instance its electrostatic multipole moments. The historic development of the field is also briefly outlined, starting from van der Waals who first recognized the fact that molecules in the gas phase interact, through London who explained the fact that non-polar uncharged systems attract each other, making a connection to modern work of theoreticians and experimentalists who have contributed to the present knowledge in the field. The role of non-covalent interactions in nature is discussed and the book also argues why non-covalent interactions

Conjugated Polymers Book

Conjugated Polymers


  • Author : John R. Reynolds
  • Publisher : CRC Press
  • Release Date : 2019-03-27
  • Genre: Technology & Engineering
  • Pages : 718
  • ISBN 10 : 9781351659802

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Conjugated Polymers Excerpt :

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.

Handbook of Computational Chemistry Book

Handbook of Computational Chemistry


  • Author : Jerzy Leszczynski
  • Publisher : Springer Science & Business Media
  • Release Date : 2012-01-14
  • Genre: Computers
  • Pages : 1451
  • ISBN 10 : 9789400707108

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Handbook of Computational Chemistry Excerpt :

This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.

Practical Aspects of Computational Chemistry I Book

Practical Aspects of Computational Chemistry I


  • Author : Jerzy Leszczynski
  • Publisher : Springer Science & Business Media
  • Release Date : 2012-01-13
  • Genre: Science
  • Pages : 687
  • ISBN 10 : 9789400709188

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Practical Aspects of Computational Chemistry I Excerpt :

Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals. Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Chemical Physics and Quantum Chemistry Book

Chemical Physics and Quantum Chemistry


  • Author : Anonim
  • Publisher : Academic Press
  • Release Date : 2020-09-18
  • Genre: Science
  • Pages : 350
  • ISBN 10 : 9780128197585

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Chemical Physics and Quantum Chemistry Excerpt :

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology Features detailed reviews written by leading international researchers Topics include: New advances in Quantum Chemical Physics; Original theory and a contemporary overview of the field of Theoretical Chemical Physics; State-of-the-Art calculations in Theoretical Chemistry

Annual Reports in Computational Chemistry Book

Annual Reports in Computational Chemistry


  • Author : Anonim
  • Publisher : Elsevier
  • Release Date : 2017-08-24
  • Genre: Science
  • Pages : 292
  • ISBN 10 : 9780444639448

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Annual Reports in Computational Chemistry Excerpt :

Annual Reports in Computational Chemistry, Volume 13 provides timely and critical reviews of important topics in computational chemistry. Topics in this new release include chapters on the Quantum Chemical Model for Molecular Properties and Processes at the Extreme High Pressure, a section on Interpreting Bonding and Spectra with Correlated, One-Electron Concepts from Electron Propagator Theory, Benchmark databases of intermolecular interaction energies: design, construction, and significance, Gaussian Accelerated Molecular Dynamics: Theory, Implementation and Applications, and Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced into the Many-Body Expansion by Naive Fragmentation Schemes. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Includes timely discussions on quantum chemistry and molecular mechanics Covers force fields, chemical education and more Presents the latest in chemical education and applications in both academic and industrial settings

Annual Reports in Computational Chemistry Book

Annual Reports in Computational Chemistry


  • Author : Ralph A. Wheeler
  • Publisher : Newnes
  • Release Date : 2013-09-28
  • Genre: Science
  • Pages : 128
  • ISBN 10 : 9780444626684

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Annual Reports in Computational Chemistry Excerpt :

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Quantum chemistry Molecular mechanics Force fields Chemical education and applications in academic and industrial settings

Handbook of Conducting Polymers  Fourth Edition   2 Volume Set Book

Handbook of Conducting Polymers Fourth Edition 2 Volume Set


  • Author : John R. Reynolds
  • Publisher : CRC Press
  • Release Date : 2019-11-14
  • Genre: Technology & Engineering
  • Pages : 1488
  • ISBN 10 : 9781351660235

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Handbook of Conducting Polymers Fourth Edition 2 Volume Set Excerpt :

In the last 10 years there have been major advances in fundamental understanding and applications and a vast portfolio of new polymer structures with unique and tailored properties was developed. Work moved from a chemical repeat unit structure to one more based on structural control, new polymerization methodologies, properties, processing, and applications. The 4th Edition takes this into account and will be completely rewritten and reorganized, focusing on spin coating, spray coating, blade/slot die coating, layer-by-layer assembly, and fiber spinning methods; property characterizations of redox, interfacial, electrical, and optical phenomena; and commercial applications.

Practical Aspects of Computational Chemistry V Book

Practical Aspects of Computational Chemistry V


  • Author : Jerzy Leszczynski
  • Publisher : Springer Nature
  • Release Date : 2021-10-21
  • Genre: Science
  • Pages : 292
  • ISBN 10 : 9783030832445

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Practical Aspects of Computational Chemistry V Excerpt :

This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.

Non covalent Interactions In Proteins  Second Edition  Book

Non covalent Interactions In Proteins Second Edition


  • Author : Andrey Karshikoff
  • Publisher : World Scientific
  • Release Date : 2021-11-08
  • Genre: Science
  • Pages : 444
  • ISBN 10 : 9789811228100

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Non covalent Interactions In Proteins Second Edition Excerpt :

Although textbooks on the physics of condensed matter consider non-covalent interactions in detail, their application for analysis of protein properties is often poorly presented or omitted. On the other hand, books on biochemistry, molecular modeling or molecular simulation introduce these interactions in the context of the corresponding topic, which sometimes results in superficial explanations of their nature. This book succeeds in uniting comprehensive considerations of non-covalent interactions with the specificity of their application in protein sciences.This second edition includes new chapters on intrinsically disordered proteins, microcalorimetry of proteins, cold denaturation, thermodynamic stability and thermal adaptability of proteins. The ideal aid for students of physics or chemistry, with interests in biology and biophysics, the book can also be useful for students of biology, biochemistry, or biomedicine who want to extend their knowledge of how protein properties are described at the molecular level.