Structural Analysis Using Computational Chemistry
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Structural Analysis Using Computational Chemistry
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Author : Norma Aurea Rangel-Vázquez
language : en
Publisher: River Publishers
Release Date : 2016-09-30
Structural Analysis Using Computational Chemistry written by Norma Aurea Rangel-Vázquez and has been published by River Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-09-30 with Science categories.
Computational chemistry is a science that allows researchers to study, characterize and predict the structure and stability of chemical systems. In other words: studying energy differences between different states to explain spectroscopic properties and reaction mechanisms at the atomic level. This field is gaining in relevance and strength due to field applications from chemical engineering, electrical engineering, electronics, biomedicine, biology, materials science, to name but a few. Structural Analysis using Computational Chemistry arises from the need to present the progress of computational chemistry in various application areas. Technical topics discussed in the book include: Quantum mechanics and structural molecular study (AM1)Application of quantum models in molecular analysisMolecular analysis of insulin through controlled adsorption in hydrogels based on chitosanAnalysis and molecular characterization of organic materials for application in solar cellsDetermination of thermodynamic properties of ionic liquids through molecular simulation
Structural Analysis Using Computational Chemistry
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Author : Norma-Aurea Rangel-Vázquez
language : en
Publisher: CRC Press
Release Date : 2022-09-01
Structural Analysis Using Computational Chemistry written by Norma-Aurea Rangel-Vázquez and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-01 with Science categories.
Computational chemistry is a science that allows researchers to study, characterize and predict the structure and stability of chemical systems. In other words: studying energy differences between different states to explain spectroscopic properties and reaction mechanisms at the atomic level. This field is gaining in relevance and strength due to field applications from chemical engineering, electrical engineering, electronics, biomedicine, biology, materials science, to name but a few. Structural Analysis using Computational Chemistry arises from the need to present the progress of computational chemistry in various application areas. Technical topics discussed in the book include: • Quantum mechanics and structural molecular study (AM1)• Application of quantum models in molecular analysis• Molecular analysis of insulin through controlled adsorption in hydrogels based on chitosan• Analysis and molecular characterization of organic materials for application in solar cells• Determination of thermodynamic properties of ionic liquids through molecular simulation
Structural Analysis Of Organic Compounds By Combined Application Of Spectroscopic Methods
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Author : J.T. Clerc
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Structural Analysis Of Organic Compounds By Combined Application Of Spectroscopic Methods written by J.T. Clerc and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Structural Analysis of Organic Compounds covers some practical analytical aspects of organic structural analysis by combined application of spectroscopic methods. This book is composed of three parts encompassing 35 chapters that specifically describe infrared-, ultraviolet-, proton and carbon-13 nuclear magnetic resonance and mass spectroscopy. Considerable chapters discuss the problems intended to cover a wide variety of chemical structure and spectroscopic argument, thereby exemplifying interpretations and comment on specific practical aspects of the problem solving procedure. The remaining chapters provide short supplementing research concerning various aspects of structural analysis. This book will prove useful to organic and analytical chemists.
Computational Chemistry Methodology In Structural Biology And Materials Sciences
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Author : Tanmoy Chakraborty
language : en
Publisher: CRC Press
Release Date : 2017-10-03
Computational Chemistry Methodology In Structural Biology And Materials Sciences written by Tanmoy Chakraborty and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-03 with Science categories.
Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.
The Crystalline States Of Organic Compounds
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Author : Angelo Gavezzotti
language : en
Publisher: Elsevier
Release Date : 2021-11-25
The Crystalline States Of Organic Compounds written by Angelo Gavezzotti and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-11-25 with Science categories.
The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth. Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry. - Condenses theoretical information and practical methods in a single resource - Provides a guide on the use of crystallographic databases, structure statistics, and molecular simulations - Includes a large number of worked examples and tutorials, with extensive graphics and multimedia
Basis Sets In Computational Chemistry
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Author : Eva Perlt
language : en
Publisher: Springer Nature
Release Date : 2021-05-06
Basis Sets In Computational Chemistry written by Eva Perlt and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-05-06 with Science categories.
This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.
Computational Pharmaceutics
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Author : Defang Ouyang
language : en
Publisher: John Wiley & Sons
Release Date : 2015-05-18
Computational Pharmaceutics written by Defang Ouyang and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-05-18 with Science categories.
Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.
Comprehensive Inorganic Chemistry Ii
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Author :
language : en
Publisher: Newnes
Release Date : 2013-07-23
Comprehensive Inorganic Chemistry Ii written by and has been published by Newnes this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-07-23 with Science categories.
Comprehensive Inorganic Chemistry II, Nine Volume Set reviews and examines topics of relevance to today’s inorganic chemists. Covering more interdisciplinary and high impact areas, Comprehensive Inorganic Chemistry II includes biological inorganic chemistry, solid state chemistry, materials chemistry, and nanoscience. The work is designed to follow on, with a different viewpoint and format, from our 1973 work, Comprehensive Inorganic Chemistry, edited by Bailar, Emeléus, Nyholm, and Trotman-Dickenson, which has received over 2,000 citations. The new work will also complement other recent Elsevier works in this area, Comprehensive Coordination Chemistry and Comprehensive Organometallic Chemistry, to form a trio of works covering the whole of modern inorganic chemistry. Chapters are designed to provide a valuable, long-standing scientific resource for both advanced students new to an area and researchers who need further background or answers to a particular problem on the elements, their compounds, or applications. Chapters are written by teams of leading experts, under the guidance of the Volume Editors and the Editors-in-Chief. The articles are written at a level that allows undergraduate students to understand the material, while providing active researchers with a ready reference resource for information in the field. The chapters will not provide basic data on the elements, which is available from many sources (and the original work), but instead concentrate on applications of the elements and their compounds. Provides a comprehensive review which serves to put many advances in perspective and allows the reader to make connections to related fields, such as: biological inorganic chemistry, materials chemistry, solid state chemistry and nanoscience Inorganic chemistry is rapidly developing, which brings about the need for a reference resource such as this that summarise recent developments and simultaneously provide background information Forms the new definitive source for researchers interested in elements and their applications; completely replacing the highly cited first edition, which published in 1973
Reviews In Computational Chemistry Volume 14
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-22
Reviews In Computational Chemistry Volume 14 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-22 with Science categories.
THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. * A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. * ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Theoretical And Computational Chemistry Editor S Pick 2024 2nd Edition
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Author : Sam P. De Visser
language : en
Publisher: Frontiers Media SA
Release Date : 2025-03-31
Theoretical And Computational Chemistry Editor S Pick 2024 2nd Edition written by Sam P. De Visser and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-03-31 with Science categories.
We are pleased to introduce the collection Frontiers in Chemistry – Theoretical and Computational Chemistry Editor’s Pick 2024. This collection showcases most well-received spontaneous articles from the past couple of years, and have been specially handpicked by our Chief Editors. The work presented here highlights the broad diversity of research performed across the section, and aims to put a spotlight on the main areas of interest. All research presented here displays strong advances in theory, experiment and methodology with applications to compelling problems. This collection aims to further support Frontiers’ strong community by recognizing highly deserving authors.