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:
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.
Download or read book Computational Approaches in Supramolecular Chemistry with a Special Focus on Virtual Screening written by Andreas Steffen and published by . This book was released on 2008 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
Download or read book Experimental and Computational Methods in Supramolecular Chemistry written by Leonard J. Barbour and published by . This book was released on 2017 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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
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.
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
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.
Download or read book Reviews in Computational Chemistry Volume 26 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2008-11-19 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Supramolecular Coordination Complexes written by Sankarasekaran Shanmugaraju and published by Elsevier. This book was released on 2022-10-28 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: Supramolecular Coordination Complexes: Design, Synthesis, and Applications discusses the growth of the field and explores the advantages, opportunities and latest applications of supramolecular complexes. Beginning with an introduction to design principles, synthetic methods, and post-synthetic functionalization of supramolecular complexes, the book goes on to compile the different analytical and computational modeling methods used to understand the structure and functional properties of supramolecular structures. Applications of supramolecular complexes in biomedicine, sensing, catalysis and materials are then explored in detail. Drawing on the knowledge of a global team of experts, this book provides a wealth of interesting information for students and researchers working in the design, synthesis or application of such complexes. Discusses cutting-edge approaches for the investigation of supramolecular coordination chemistry Summarizes a varied range of supramolecular coordination, complex designs and applications Highlights the interdisciplinary connections between supramolecular chemistry and the fields of biology and materials science
Download or read book Recent Progress in Computational Sciences and Engineering 2 vols written by Theodore Simos and published by CRC Press. This book was released on 2019-05-07 with total page 1600 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume brings together selected contributed papers presented at the International Conference of Computational Methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The conference aims to bring together computational scientists from several disciplines in order to share methods and ideas. The ICCMSE is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. It would be perhaps more appropriate to define the ICCMSE as a conference on computational science and its applications to science and engineering. Topics of general interest are: Computational Mathematics, Theoretical Physics and Theoretical Chemistry. Computational Engineering and Mechanics, Computational Biology and Medicine, Computational Geosciences and Meteorology, Computational Economics and Finance, Scientific Computation. High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Numerical Algorithms, Modelling and Simulation of Complex System, Web-based Simulation and Computing, Grid-based Simulation and Computing, Fuzzy Logic, Hybrid Computational Methods, Data Mining, Information Retrieval and Virtual Reality, Reliable Computing, Image Processing, Computational Science and Education etc. More than 800 extended abstracts have been submitted for consideration for presentation in ICCMSE 2005. From these 500 have been selected after international peer review by at least two independent reviewers.
Download or read book Computational Methods in Photochemistry written by Andrei G. Kutateladze and published by CRC Press. This book was released on 2005-05-05 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: Addressing critical aspects of computational modeling in photochemistry, Molecular Methods in Photochemistry is designed to familiarize researchers and practitioners with state-of-the-art computational methods to predict the reactivity of excited molecules. It provides practical guidelines and examples for the modeling of excited states and describ
Download or read book Encyclopedia of Supramolecular Chemistry written by J. L. Atwood and published by CRC Press. This book was released on 2004 with total page 1002 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covers the fundamentals of supramolecular chemistry; supramolecular advancements and methods in the areas of chemistry, biochemistry, biology, environmental and materials science and engineering, physics, computer science, and applied mathematics.
Download or read book Current Challenges on Large Supramolecular Assemblies written by Georges Tsoucaris and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: The objectives of the ARW were: - identifying areas and highlighting approaches by which large Supramolecular (SM) Assemblies can be synthesised - reviewing and combining methods to characterise and analyse such assemblies. The first part of the ARW is devoted to reviewing synthetic achievements in recent years for several families of SM compounds, and to bringing out principles for crystal structure design, including novel quantum mechanical methods. Synthesis pertains both to the chemical synthesis of components for SM assembly, and to the subsequent assembly process based on complementarity and non-covalent interactions. The elaboration of multiple recognition "algorithms" concurrently employed (for instance, 1t-1t and hydrogen bonds) has recently reached a high degree of sophistication in the sequence: Molecules -7 Supermolecule -7 SM array -7 Crystal or Conglomerate Novel Large Assemblies comprise synthetic entities with molecular weight as high as 15000, and hybrid SM assemblies between synthetic molecules and DNA. Further developments are foreseen at a higher level of organisation, such as between supermolecules or with electromagnetic fields in photochemical processes. Creation of 2D Assemblies is now a powerful tool for creation and study of SM interactions. Moreover, much is to be learned in going from 2D to 3D assemblies in crystal growth and other forms of organisation such as micelles or liquid crystals. On the other hand, crystal engineering based on Molecular Recognition in the Crystal State leads to novel 2D assemblies occurring within predesigned crystal structures (hydrophobic organic clays or nanoporous networks).
Download or read book Host Guest Chemistry written by Brian D. Wagner and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-10-26 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook addresses the chemical and physicochemical principles of supramolecular host-guest chemistry in solution. It covers the thermodynamics and dynamics of inclusion and highlights several types of organic hosts. Various applications of host-guest chemistry in analytical and environmental chemistry as well as pharmaceutical and chemical industry demonstrate the versatile usability of molecular cages.
Download or read book Computational Methods in Chemistry written by Joachim Bargon and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: The papers collected in this volume were presented at an international symposium on Computational Methods in Chemistry. This symposium was sponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can guide the experimentalists in their search for the unknown. The particular example highlighted by Richards was the suc cessful prediction and subsequent identification of the relative energies, transition probabilities and geometries of the lowest triplet states of acetylene. The theoretical predictions were based chiefly upon the work of three groups: Kammer [Chern. Phys. Lett. ~, 529 (1970)] had made qualitatively correct predictions; Demoulin [Chern. Phys. 11, 329 (1975)] had calculated the potential energy curves for the two lowest triplet states (3 and 3 ) of B A acetylene; and Wetmore and Schaefer III [J. Chern. Phys. ~~ 1648 (1978)] had determined the geometries of the cis (3B and ~A ) and the trans (3B and 3A ) isomers of these two sta~es. Inua 2 2 guided search, Wendt, Hunziker and Hippler [J. Chern. PHys. 70, 4044 (1979)] succeeded in finding the predicted near infrared absorption of the cis triplet acetylene (no corresponding absorp tion for the trans form was found, which is in agreement with theory), and the resolved structure of the spectrum confirmed the predicted geometries conclusively.
