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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

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.

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."

Reviews in Computational Chemistry

Reviews in Computational Chemistry Book
Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Release : 2016-03-09
ISBN : 1119157552
Language : En, Es, Fr & De

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Book Description :

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 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.

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.

Handbook of Computational Chemistry

Handbook of Computational Chemistry Book
Author : Jerzy Leszczynski
Publisher : Springer Science & Business Media
Release : 2012-01-14
ISBN : 940070710X
Language : En, Es, Fr & De

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Book Description :

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.

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

Non covalent Interactions In Proteins Second Edition

Non covalent Interactions In Proteins  Second Edition  Book
Author : Andrey Karshikoff
Publisher : World Scientific
Release : 2021-11-08
ISBN : 9811228108
Language : En, Es, Fr & De

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Book Description :

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.

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

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.

Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry Book
Author : Ralph A. Wheeler
Publisher : Newnes
Release : 2013-09-28
ISBN : 0444626689
Language : En, Es, Fr & De

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Book Description :

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

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.

Practical Aspects of Computational Chemistry V

Practical Aspects of Computational Chemistry V Book
Author : Jerzy Leszczynski
Publisher : Springer Nature
Release : 2022-09-24
ISBN : 3030832449
Language : En, Es, Fr & De

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Book Description :

Download Practical Aspects of Computational Chemistry V book written by Jerzy Leszczynski, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Cold Chemistry

Cold Chemistry Book
Author : Olivier Dulieu,Andreas Osterwalder
Publisher : Royal Society of Chemistry
Release : 2017-12-06
ISBN : 1788013557
Language : En, Es, Fr & De

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Book Description :

Recent years have seen tremendous progress in research on cold and controlled molecular collisions, both in theory and in experiment. The advent of techniques to prepare cold and ultracold molecules and ions, to store them in optical lattices or in charged quasicristalline structures, and to use them in crossed or merged beam experiments have opened many new possibilities to study the most fundamental aspects of molecular interactions. At the same time, theoretical work has made progress in tackling these problems and accurately describing quantum effects in complex systems, and in proposing viable options to control chemical reactions at ultralow energies. Through tutorials on both the theoretical and experimental aspects of research in cold and ultracold molecular collisions, this book provides advanced undergraduate students, graduate students and researchers with the foundations needed to understand this exciting field.

Transition Metals in Coordination Environments

Transition Metals in Coordination Environments Book
Author : Ewa Broclawik,Tomasz Borowski,Mariusz Radoń
Publisher : Springer
Release : 2019-03-16
ISBN : 3030117146
Language : En, Es, Fr & De

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Book Description :

This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.

Chemical Reactivity in Confined Systems

Chemical Reactivity in Confined Systems Book
Author : Pratim Kumar Chattaraj,Debdutta Chakraborty
Publisher : John Wiley & Sons
Release : 2021-08-13
ISBN : 1119683238
Language : En, Es, Fr & De

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Book Description :

An insightful analysis of confined chemical systems for theoretical and experimental scientists Chemical Reactivity in Confined Systems: Theory and Applications presents a theoretical basis for the molecular phenomena observed in confined spaces. The book highlights state-of-the-art theoretical and computational approaches, with a focus on obtaining physically relevant clarification of the subject to enable the reader to build an appreciation of underlying chemical principles. The book includes real-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation. Chapters include discussions on recent developments related to several host-guest systems, including cucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes, and carbon nanotubes. Readers will learn how to carry out new calculations to understand the physicochemical behavior of confined quantum systems. Topics covered include: A thorough introduction to global reactivity descriptors, including electronegativity, hardness, and electrophilicity An exploration of the Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory A practical discussion of spin dependent reactivity and temperature dependent reactivity Concise treatments of population analysis, reaction force, electron localization functions, and the solvent effect on reactivity Perfect for academic researchers and graduate students in theoretical and computational chemistry and confined chemical systems, Chemical Reactivity in Confined Systems: Theory and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.

Noble Gas Chemistry

Noble Gas Chemistry Book
Author : Felice Grandinetti
Publisher : VCH
Release : 2018-08-15
ISBN : 3527341803
Language : En, Es, Fr & De

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Book Description :

Authored by one of the world's leading experts in the chemistry of lighter noble gases, this comprehensive monograph fills the need for an up-to-date review of the diverse experimental techniques and theoretical methods currently in practice. After reviewing the experiments breaking the paradigm of "non-reactive" noble gases, the physico-chemical background is introduced. Besides the emphasis on gas phase reactions, the author presents other relevant systems, such as chemistry in the bulk phase, under high pressure, and cold matrices. The discussion of gas-phase chemistry of the noble gases covers neutral and ionic compounds, diatomic molecules, complexes with small molecules and metal compounds, up to large clusters.

Hydrogen Bonding Abilities of Hydroxamic Acid and Its Isosteres

Hydrogen Bonding Abilities of Hydroxamic Acid and Its Isosteres Book
Author : Ruchi Kohli
Publisher : Anchor Academic Publishing
Release : 2016-07
ISBN : 3960670044
Language : En, Es, Fr & De

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Book Description :

This book comprises seven chapters. In chapter 1 an overview of chemistry, biological functions and literature studies of hydroxamic acids (HA) and its isosteres is presented. The principles of quantum mechanics underlying the computational methods employed to study HAs are given in brief. Chapter 2 describes intra- and intermolecular H-bonding interactions between formohydoxamic acid (FHA) and single water molecule and the dimerization among the isomeric forms. Chapter 3 involves the comparative study of H-bonding abilities of thioformohydoxamic acid (TFHA) and FHA. The deprotonation enthalpies of different sites of FHA and TFHA, probable pathways for interconversion among anions and their H-bonding with water are explored in chapter 4. The Effect of aqueous medium on deprotonation by using solvation methods is also discussed. Further insight into H-bonded aggregates and dimers of HAs is gained through the analysis of calculated stabilization energies and their comparison to similar H-bonded functionalities. The reasons behind the H-bond cooperativity in the aggregates and dimers are explored in chapter 5. Chapter 6 deals with the study of properties of formylphosphinous acid (FPA) isostere of FHA and a comparative study is carried out. In chapter 7, the aggregation of the most stable keto and enol conformer of FHA and TFHA with five amino acid side chain groups occurring at active sites of enzymes is studied.

In Silico Methods for Drug Design and Discovery

In Silico Methods for Drug Design and Discovery Book
Author : Simone Brogi,Teodorico Castro Ramalho,José L. Medina-Franco,Kamil Kuca,Marian Valko
Publisher : Frontiers Media SA
Release : 2020-10-09
ISBN : 2889660575
Language : En, Es, Fr & De

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Book Description :

Download In Silico Methods for Drug Design and Discovery book written by Simone Brogi,Teodorico Castro Ramalho,José L. Medina-Franco,Kamil Kuca,Marian Valko, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.