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Non Covalent Interactions In Quantum Chemistry And Physics

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Non covalent Interactions in Quantum Chemistry and Physics

Non covalent Interactions in Quantum Chemistry and Physics Book
Author : Alberto Otero de la Roza,Gino A. DiLabio
Publisher : Elsevier
Release : 2017-06-15
ISBN : 0128098368
Language : En, Es, Fr & De

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Book Description :

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

Non covalent Interactions

Non covalent Interactions Book
Author : Pavel Hobza,Klaus Müller-Dethlefs
Publisher : Royal Society of Chemistry
Release : 2010
ISBN : 1847558534
Language : En, Es, Fr & De

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Book Description :

Co-authored by an experimentalist (Klaus M ller-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."

Noncovalent Forces

Noncovalent Forces Book
Author : Steve Scheiner
Publisher : Springer
Release : 2015-04-16
ISBN : 3319141635
Language : En, Es, Fr & De

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Book Description :

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.

From Small to Big Understanding Noncovalent Interactions in Chemical Systems from Quantum Mechanical Models

From Small to Big  Understanding Noncovalent Interactions in Chemical Systems from Quantum Mechanical Models Book
Author : Ashley L. Ringer
Publisher : Unknown
Release : 2009
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Noncovalent interactions in complex chemical systems are examined by considering model systems which capture the essential physics of the interactions and applying correlated electronic structure techniques to these systems. Noncovalent interactions are critical to understanding a host of energetic and structural properties in complex chemical systems, from base pair stacking in DNA to protein folding in organic solids. Complex chemical and biophysical systems, such as enzymes and proteins, are too large to be studied using computational techniques rigorous enough to capture the subtleties of noncovalent interactions. Thus, the larger chemical system must be truncated to a smaller model system to which rigorous methods can be applied in order to capture the essential physics of the interaction. Computational methodologies which can account for high levels of electron correlation, such as second-order perturbation theory and coupled-cluster theory, must be used. These computational techniques will be used to study several types (pi stacking, S/pi, and C-H/pi) of noncovalent interactions in two chemical contexts: biophysical systems and organic solids.

Noncovalent Interactions in Catalysis

Noncovalent Interactions in Catalysis Book
Author : Kamran T Mahmudov,Maximilian N Kopylovich,M Fatima C Guedes da Silva,Armando J L Pombeiro
Publisher : Royal Society of Chemistry
Release : 2019-03-04
ISBN : 1788014685
Language : En, Es, Fr & De

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Book Description :

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.

Characterization of Intermolecular Pi type Interactions Using Sophisticated Quantum Mechanical Electronic Structure Computations

Characterization of Intermolecular Pi type Interactions Using Sophisticated Quantum Mechanical  Electronic Structure Computations Book
Author : Emily J. Carrell
Publisher : Unknown
Release : 2011
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Much like the instrumentation in an experimental lab, computational chemists use computers to solve the mathematical equations that describe the physics of electrons to understand the chemistry involved. The combination of the two main components of computational chemistry, the basis set and method, determines the "cost" (disk, memory, and CPU time) of a computation. A variety of basis sets and methods have been developed in the past century. The focus of this report is to accurately describe non-covalent interactions with the use of various quantum computational techniques. In Chapter 1 a brief discussion on the theory behind computational chemistry is discussed; along with the electronic problem. Chapter 2 reports the wide importance of non-covalent interactions and their subset, \pi-interactions, are to many biological processes. A discussion on how to achieve accurate interaction energies through the use of the additive scheme, and the importance of basis set dependence on higher-order correlation values, will be addressed in Chapter 3.

Practical Aspects of Computational Chemistry I

Practical Aspects of Computational Chemistry I Book
Author : Jerzy Leszczynski,Manoj Shukla
Publisher : Springer Science & Business Media
Release : 2012-01-13
ISBN : 9400709188
Language : En, Es, Fr & De

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Book Description :

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.

Physical Chemistry

Physical Chemistry Book
Author : Andrew Cooksy
Publisher : Prentice Hall
Release : 2013-01-04
ISBN : 9780321814166
Language : En, Es, Fr & De

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Book Description :

Fostering an intuitive understanding of chemistry, Physical Chemistry: Quantum Chemistry and Molecular Interactions presents the structure and unity of the theoretical framework of modern chemistry in a progression from the single atom to the bulk limit. Employing an engaging and somewhat informal tone, this new text delivers a superior presentation of rigorous mathematical derivations, thermodynamics, and quantum theory and mechanics in a manner that is accessible and applicable to diverse readers.

Intra and Intermolecular Interactions between Non covalently Bonded Species

Intra  and Intermolecular Interactions between Non covalently Bonded Species Book
Author : Elliot R. Bernstein
Publisher : Elsevier
Release : 2020-09-10
ISBN : 0128175877
Language : En, Es, Fr & De

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Book Description :

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.

Reviews in Computational Chemistry

Reviews in Computational Chemistry Book
Author : Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd
Publisher : John Wiley & Sons
Release : 2008-11-19
ISBN : 0470399538
Language : En, Es, Fr & De

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Book Description :

Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.

Advances In Quantum Chemical Bonding Structures

Advances In Quantum Chemical Bonding Structures Book
Author : Mihai V. Putz
Publisher : Unknown
Release : 2008-01-01
ISBN : 9788178953069
Language : En, Es, Fr & De

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Book Description :

Chemical bond stands as the alpha-and-omega of Chemistry: it is at the beginning because, according with International Union of Pure and Applied Chemistry-IUPAC, a bond exists between two atoms or groups of atoms when the forces acting between them lead to an aggregation with sufficient stability to be considered as molecular species; it is also at the end due its mysterious way of acting through electronic behavior that is comparable with nothing of the observed world. The fact that two electrons, which in principle repel each other as they approach, can exist in a certain molecular space providing the atoms-in-molecule binding - that is still an unfolded reality. Nevertheless, quantum theory had furnished the main analytical tools with which the so called ordinary chemistry reduced at the many-electronic problem, a field equally belonging to quantum physics and quantum chemistry. After the impressive success of quantum theory in explaining atomic structure and spectra starting from the complete analytical solution of Hydrogen atom, and after the further quantum extensions of models to include the elucidation of simple molecules, the Chemistry arrives today in front of new challenges: nano- and bio-systems. At this point it seems that there is no chance to provide fully analytical results with the myriads of electrons in macro-molecules. Moreover, even one could admit that the computational techniques will evolve sufficient to deliver numerical results these will certainly suffer of opacity in interpretation loosing the most beloved issue of chemists: the intuition. At the same time, there are also relatively small molecules with particular bonding features, since bonds in which there are no shared electrons between atoms - at one extreme - or molecules with a sextuple bond - at other extreme - may be identified. As a consequence, the increased need of molecular design for assessing nano- and bio- targets through active ligands, the practical demands of predictions of acute toxicity in medicine and ecotoxicology - all these actual realities of chemistry in its principles and applications, call for dedicated reviews. In such theoretically demanded context of conceptual and computational chemistry the present review book likes to give a survey of the quantum physical chemistry and of its application in chemical bond and bonding description. Through the chapters of this book ones of the leading scientists in both physical and chemical fields have gave their valuable contributions for decrypting the actual status quo of the chemical bond and bonding: from self-consistent equations of many-electronic systems, localization, and reactivity principles, to coherent electronic states, to non-covalent bonding and overlapping concepts, to hydrogen and biomolecular bonding, to molecular connectivity and topological indices, to oscillatory quantum states of molecules, to carbon and pseudohalide bonding, to three-center bonding problem, to biochemistry, to medicine, and to ecotoxicology chemical bonding implications. It is therefore a comprehensive volume of physical and chemical quantum approaches of molecules grasping various conceptual and computational levels. It is also an invitation to reflect upon the possibility of unifying the physical and chemical quantum concepts in a novel alchemy of molecular structure. In this respect worth, finally, recalling that the author of Philosophia Naturalis Principia Mathematica was, at his time, proudly considered himself merely as an alchemist, and that his corpuscular vision about light was based on revealed concept of sympathy . From sympathy to bond and bonding it appears that the actual Chemistry and Physics continue to offer fascinating mysteries to humankind of which the elucidation of the nature of the chemical bond being, perhaps, the greatest one.

Spectroscopy and Modeling of Biomolecular Building Blocks

Spectroscopy and Modeling of Biomolecular Building Blocks Book
Author : Jean-Pierre Schermann
Publisher : Elsevier
Release : 2007-10-16
ISBN : 9780080558226
Language : En, Es, Fr & De

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Book Description :

Spectroscopy and Modeling of Biomolecular Building Blocks presents an overview of recent advances in the intertwining of the following research fields: photon and electron spectroscopy, quantum chemistry, modelling and mass-spectrometry. The coupling of these disciplines offers a new point of view to the understanding of isolated elementary building blocks of biomolecules and their assemblies. It allows the unambiguous separation between intrinsic properties of biomolecular systems and those induced by the presence of their environment. The first chapters provide background in modelling (I), frequency-resolved spectroscopy using microwave, infrared and UV photons, time-resolved spectroscopy in the femtosecond domain and energy-resolved electron spectroscopy (II) and production of gas-phase neutral and ionic biomolecular species, mass-spectrometry, ion mobility and BIRD techniques (III). Chapter IV is devoted to case studies of gas-phase experimental investigations coupled to quantum or classical calculations. The topics are structural studies of nucleobases and oligonucleotides, peptides and proteins, sugars; neuromolecules; non-covalent complexes; chiral systems, interactions of low-energy electrons with biomolecules in the radiation chemistry context and very large gas-phase biomolecular systems. The fifth chapter concerns the link between gas-phase and liquid-phase. Different treatments of solvation are illustrated through examples pointing out the influence of progressive addition of water molecules upon properties of nucleobases, peptides, sugars and neuromolecules. Offer a new perspective to the understanding of isolated elementary building blocks of bio molecules Includes case studies of experimental investigations coupled to quantum or classical calculations

Ultracold Chemistry of Alkali Clusters

Ultracold Chemistry of Alkali Clusters Book
Author : Jason N. Byrd
Publisher : Unknown
Release : 2013
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Ultracold Chemistry of Alkali Clusters book written by Jason N. Byrd, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Non covalent Interactions in the Synthesis and Design of New Compounds

Non covalent Interactions in the Synthesis and Design of New Compounds Book
Author : Abel M. Maharramov,Kamran T. Mahmudov,Maximilian N. Kopylovich,Armando J. L. Pombeiro
Publisher : John Wiley & Sons
Release : 2016-05-03
ISBN : 1119113865
Language : En, Es, Fr & De

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Book Description :

This book aims to overview the role of non-covalent interactions, such as hydrogen and halogen bonding, π-π, π-anion and electrostatic interactions, hydrophobic effects and van der Waals forces in the synthesis of organic and inorganic compounds, as well as in design of new crystals and function materials. The proposed book should allow to combine, in a systematic way, recent advances on the application of non-covalent interactions in synthesis and design of new compounds and functional materials with significance in Inorganic, Organic, Coordination, Organometallic, Pharmaceutical, Biological and Material Chemistries. Therefore, it should present a multi- and interdisciplinary character assuring a rather broad scope. We believe it will be of interest to a wide range of academic and research staff concerning the synthesis of new compounds, catalysis and materials. Each chapter will be written by authors who are well known experts in their respective fields.

Chemical Physics and Quantum Chemistry

Chemical Physics and Quantum Chemistry Book
Author : Anonim
Publisher : Academic Press
Release : 2020-09-18
ISBN : 0128197587
Language : En, Es, Fr & De

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Book Description :

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

Annual Reports in Computational Chemistry Book
Author : Anonim
Publisher : Elsevier
Release : 2017-08-24
ISBN : 0444639446
Language : En, Es, Fr & De

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Book Description :

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

Analysis of Hydrogen Bonds in Crystals

Analysis of Hydrogen Bonds in Crystals Book
Author : Sławomir J. Grabowski
Publisher : MDPI
Release : 2018-09-27
ISBN : 3038422452
Language : En, Es, Fr & De

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Book Description :

This book is a printed edition of the Special Issue "Analysis of Hydrogen Bonds in Crystals" that was published in Crystals

Conjugated Polymers

Conjugated Polymers Book
Author : John R. Reynolds,Barry C. Thompson,Terje A. Skotheim
Publisher : CRC Press
Release : 2019-03-27
ISBN : 1351659804
Language : En, Es, Fr & De

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Book Description :

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.

Tin Oxide Materials

Tin Oxide Materials Book
Author : Marcelo Ornaghi Orlandi
Publisher : Elsevier
Release : 2019-10-05
ISBN : 0128162791
Language : En, Es, Fr & De

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Book Description :

Tin Oxide Materials: Synthesis, Properties, and Applications discusses the latest in metal oxides, an emerging area in electronic materials. As more is learned about this important materials system, more functionalities and applications have been revealed. This key reference on the topic covers important material that is ideal for materials scientists, materials engineers and materials chemists who have been introduced to metal oxides as a general category of materials, but want to take the next step and learn more about a specific material. Provides a complete resource on tin oxide materials systems, including in-depth discussions of properties, their synthesis, modelling methods, and applications Presents information on the well-investigated SnO2, but also includes discussions on its emerging stoichiometries, such as SnO and Sn3O4 Includes the most relevant applications in varistors, sensing devices, fuel cells, transistors, biological studies, and much more

Handbook of Conducting Polymers Fourth Edition 2 Volume Set

Handbook of Conducting Polymers  Fourth Edition   2 Volume Set Book
Author : John R. Reynolds,Barry C. Thompson,Terje A. Skotheim
Publisher : CRC Press
Release : 2019-11-14
ISBN : 1351660233
Language : En, Es, Fr & De

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Book Description :

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.