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Author : G. Wipff
Publisher :
ISBN 13 : 9789401110594
Total Pages : 554 pages
Book Rating : 4.9X/5 ( download)
Download or read book Computational Approaches in Supramolecular Chemistry written by G. Wipff and published by . This book was released on 2014-01-15 with total page 554 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : G. Wipff
Publisher : Springer Science & Business Media
ISBN 13 : 9401110581
Total Pages : 529 pages
Book Rating : 4.87/5 ( download)
Download or read book Computational Approaches in Supramolecular Chemistry written by G. Wipff and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 529 pages. Available in PDF, EPUB and Kindle. Book excerpt: Supramolecular chemistry has been defined by J.-M. Lehn as "a highly interdisciplinary field of science covering the chemical, physical, and biological features of chemical species of higher complexity, that are held together and organized by means of intermolecular (noncovalent) binding interactions" (Science, 1993). Recognition, reactivity, and transport represent three basic functional features, in essence dynami~s, which may be translated into structural features. The purpose of the NATO workshop which took place september 1-5, 1993 at the Bischenberg (near Strasbourg) was to present computations which may contribute to the atomic level understanding of the structural and thermodynamical features involved in the processes of molecular recognition and supramolecular organization. of "supra-molecular modeling". Other The main focus was therefore, on the many facets applications of computers in chemistry, such as automation, simulation of processes, procedures for fitting kinetic or thermodynamic data, computer assisted synthetic strategies, use of data bases for structure elucidation or for bibliographic searches, have an obvious impact in supramolecular chemistry as well, but were not presented at the workshop.
Author : J.E. Davies
Publisher : Springer Science & Business Media
ISBN 13 : 940157989X
Total Pages : 310 pages
Book Rating : 4.96/5 ( download)
Download or read book Spectroscopic and Computational Studies of Supramolecular Systems written by J.E. Davies and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 310 pages. Available in PDF, EPUB and Kindle. Book excerpt: Physical techniques such as X-ray crystallography, IR spectroscopy and solution-phase NMR spectroscopy have played key roles in the development of supramolecular chemistry. In recent years other spectroscopic techniques have been applied, expanding the range of information obtainable. The most widely used technique is solid-state NMR spectroscopy but techniques such as neutron scattering and NQR spectroscopy can yield significant information. Computational approaches are now becoming powerful complementary methods to experimental techniques and this book reviews the application of these methods to supramolecular systems. The ten chapters provide up-to-date information on the applications of spectroscopic and computational techniques to a wide range of supramolecular systems: Solid State NMR Studies of Host-Guest Materials Infrared Studies of Zeolite Complexes NQR Studies of Inclusion Compounds Neutron Scattering Studies of Zeolite Complexes Solid State NMR Studies of Catalytic Reactions on Molecular Sieves Recent Advances in Computational Studies of Zeolites Theoretical Studies of Cyclodextrins and their Inclusion Complexes Computer Modelling of the Structures of Host-Guest Complexes Computational Studies of Clathrate Hydrates Ab initio Electronic Structure Calculations on Endohedral Complexes of the C60 Cluster. This timely book will prove to be of great value to supramolecular researchers who are familiar with the spectroscopic techniques but who wish to extend their knowledge of the computational methods (and vice versa), to supramolecular researchers working in allied areas whose work would benefit from applying spectroscopic and computational methods, and finally to workers just entering the fascinating area of supramolecular chemistry.
Author : Peter J. Cragg
Publisher : John Wiley & Sons
ISBN 13 : 0470866543
Total Pages : 230 pages
Book Rating : 4.42/5 ( download)
Download or read book A Practical Guide to Supramolecular Chemistry written by Peter J. Cragg and published by John Wiley & Sons. This book was released on 2005-11-04 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt: A Practical Guide to Supramolecular Chemistry is an introductory manual of practical experiments for chemists with little or no prior experience of supramolecular chemistry. Syntheses are clearly presented to facilitate the preparation of acyclic and macrocyclic compounds frequently encountered in supramolecular chemistry using straightforward experimental procedures. Many of the compounds can be used to illustrate classic supramolecular phenomena, for which clear directions are given, or may be developed further as part of the reader's own research. The book also describes techniques commonly used in the analysis of supramolecular behaviour, including computational methods, with many detailed examples. An invaluable reference for students and researchers in the field embarking on supramolecular chemistry projects and looking for a 'tried and tested' route into the chemistry of key compounds. An introductory guide to practical syntheses focusing on supramolecular chemistry. Fully referenced introductions explain the historical and contemporary importance of each compound Supplementary website including 3D molecular structures, FAQ's about syntheses and suggestions for further experiments
Author : C.E. Dykstra
Publisher : Springer Science & Business Media
ISBN 13 : 940096451X
Total Pages : 241 pages
Book Rating : 4.18/5 ( download)
Download or read book Advanced Theories and Computational Approaches to the Electronic Structure of Molecules written by C.E. Dykstra and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 241 pages. Available in PDF, EPUB and Kindle. Book excerpt: That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.
Author : Nir Goldman
Publisher : Springer
ISBN 13 : 3030056007
Total Pages : 293 pages
Book Rating : 4.01/5 ( download)
Download or read book Computational Approaches for Chemistry Under Extreme Conditions written by Nir Goldman and published by Springer. This book was released on 2019-02-18 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.
Author : George W. Gokel
Publisher : Elsevier
ISBN 13 : 0128031999
Total Pages : 4627 pages
Book Rating : 4.95/5 ( download)
Download or read book Comprehensive Supramolecular Chemistry II written by George W. Gokel and published by Elsevier. This book was released on 2017-06-22 with total page 4627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive Supramolecular Chemistry II, Second Edition, Nine Volume Set is a ‘one-stop shop’ that covers supramolecular chemistry, a field that originated from the work of researchers in organic, inorganic and physical chemistry, with some biological influence. The original edition was structured to reflect, in part, the origin of the field. However, in the past two decades, the field has changed a great deal as reflected in this new work that covers the general principles of supramolecular chemistry and molecular recognition, experimental and computational methods in supramolecular chemistry, supramolecular receptors, dynamic supramolecular chemistry, supramolecular engineering, crystallographic (engineered) assemblies, sensors, imaging agents, devices and the latest in nanotechnology. Each section begins with an introduction by an expert in the field, who offers an initial perspective on the development of the field. Each article begins with outlining basic concepts before moving on to more advanced material. Contains content that begins with the basics before moving on to more complex concepts, making it suitable for advanced undergraduates as well as academic researchers Focuses on application of the theory in practice, with particular focus on areas that have gained increasing importance in the 21st century, including nanomedicine, nanotechnology and medicinal chemistry Fully rewritten to make a completely up-to-date reference work that covers all the major advances that have taken place since the First Edition published in 1996
Author : Christoph A. Schalley
Publisher : John Wiley & Sons
ISBN 13 : 3527609881
Total Pages : 502 pages
Book Rating : 4.88/5 ( download)
Download or read book Analytical Methods in Supramolecular Chemistry written by Christoph A. Schalley and published by John Wiley & Sons. This book was released on 2007-02-27 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: An overview of the techniques used to examine supramolecular aggregates from a methodological point of view. Edited by a rising star in the community and an experienced author, this is a definitive survey of useful modern analytical methods for understanding supramolecular chemistry, from NMR to single-molecule spectroscopy, from electron microscopy to extraction methods. A definitive study of this field touching many interdisciplinary areas such as molecular devices, biology, bioorganic chemistry, material science, and nanotechnology.
Author : Nir Goldman
Publisher :
ISBN 13 : 9783030056018
Total Pages : 293 pages
Book Rating : 4.15/5 ( download)
Download or read book Computational Approaches for Chemistry Under Extreme Conditions written by Nir Goldman and published by . This book was released on 2019 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.
Author : George C. Shields
Publisher : CRC Press
ISBN 13 : 1466508809
Total Pages : 164 pages
Book Rating : 4.04/5 ( download)
Download or read book Computational Approaches for the Prediction of pKa Values written by George C. Shields and published by CRC Press. This book was released on 2013-12-07 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt: The pKa of a compound describes its acidity or basicity and, therefore, is one of its most important properties. Its value determines what form of the compound-positive ion, negative ion, or neutral species-will be present under different circumstances. This is crucial to the action and detection of the compound as a drug, pollutant, or other activ
