Download or read book Theoretical Aspects and Computer Modeling of the Molecular Solid State written by Angelo Gavezzotti and published by John Wiley & Sons. This book was released on 1997-03-06 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: The theoretical aspects of crystal packing, the study of the nature and magnitude of the forces that hold molecules together in organic crystals, and of the most favourable arrangements of molecules in crystals are dealt with in this book. After an introductory chapter on the definition and relevance of symmetry in crystal packing, a chapter deals with the physical foundations of weak intermolecular forces and with their simulation by quantum chemical methods. Subsequently, the relationships between crystal structure and crystal thermodynamics are described using empirical intermolecular potentials to bridge the gap by computer modelling.
Download or read book The Molecular Solid State Theoretical aspects and computer modeling of the molecular solid state written by and published by . This book was released on 1997 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Fundamentals of Crystallography written by Carmelo Giacovazzo and published by Oxford University Press, USA. This book was released on 2002 with total page 860 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years crystallographic techniques have found applications in a wide range of subjects, and these applications in turn have led to exciting developments in the field of crystallography itself. This completely revised text offers a rigorous treatment of the theory and describes experimental applications in many fields: crystal symmetry, crystallographic computing, X-ray diffraction, crystal structure solution, mineral and inorganic crystal chemistry, protein crystallography, crystallography of real crystals, and crystal physics. A set of pedagogical tools on CD-ROM has been added to this new edition.
Download or read book Molecular Modeling and Dynamics of Bioinorganic Systems written by Lucia Banci and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 471 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.
Download or read book Computational Materials Science written by Kaoru Ohno and published by Springer. This book was released on 2018-04-14 with total page 433 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.
Download or read book Computational Pharmaceutical Solid State Chemistry written by Yuriy A. Abramov and published by John Wiley & Sons. This book was released on 2016-04-18 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications. • Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection • Includes real industrial case examples related to application of modeling methods in problem solving • Useful as a supplementary reference/text for undergraduate, graduate and postgraduate students in computational chemistry, pharmaceutical and biotech sciences, and materials science
Download or read book Liquid Crystals and their Computer Simulations written by Claudio Zannoni and published by Cambridge University Press. This book was released on 2022-07-28 with total page 703 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive introduction to liquid crystals and their computer simulations suitable for students, researchers and industrial scientists.
Download or read book Molecular Aggregation written by Angelo Gavezzotti and published by OUP Oxford. This book was released on 2007 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: This title provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds.
Download or read book Molecular Modeling of Inorganic Compounds written by Peter Comba and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to dealing with some of the difficulties involved. While the general outline is similar to that of the first edition, many of the examples chosen for discussion reflect the changes of the past five years. In the third part, the reader learns how to apply Molecular Modeling to a new system and how to interpret the results. The accompanying software features 20 tutorial lessons based on examples from the literature and the book itself. The authors take special care to highlight possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to everyone working in or entering the field.
Download or read book Implications of Molecular and Materials Structure for New Technologies written by Judith A K Howard and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 363 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.
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 Soft Condensed Matter Configurations Dynamics and Functionality written by A.T. Skjeltorp and published by Springer Science & Business Media. This book was released on 2000-08-31 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the NATO Advanced Study Institute on Soft Condensed Matter: Configurations, Dynamics and Functionality, Geilo, Norway, April 6-16, 1999
Download or read book Making Crystals by Design written by Dario Braga and published by John Wiley & Sons. This book was released on 2007-02-27 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: An excellent overview of the manifold aspects of modern crystal engineering. From design and preparation to spectroscopy and applications, this handbook both covers and evaluates all aspects of crystal engineering. Clearly structured, it provides an overview of the current status as seen from its various angles as well as a comparison of different techniques and applications. An essential source of high quality information for everyone working in this booming and interdisciplinary field: spectroscopists, physical and inorganic chemists as well as materials scientists working in nanotechnology and the pharmaceutical industry.
Download or read book High Performance Pigments written by Hugh MacDonald Smith and published by John Wiley & Sons. This book was released on 2002 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is the ideal companion to Wiley's trilogy: The Pigments Handbook (1988), Industrial Organic Pigments (1997), and Industrial Inorganic Pigments (1998). High Performance Pigments have become increasingly important in recent years, with a growth rate well in advance of the more classical types of pigments. The book offers both producers and users of High Performance Pigments the opportunity to review and update their understanding of latest technologies and market issues impacting both inorganic and organic High Performance Pigments, together with assessing key regulatory affairs, in this specialty niche of the chemical industry. The manufacture of High Performance Pigments is today a global industry. This is reflected in the multinational expertise of the over twenty experts, drawn from Europe, North America and Asia, who have authored chapters in this book. No professional today can afford to waste time on unfocussed research. This book will effectively help chemists, physicists, engineers, applications and regulatory specialists, and materials scientists to stay ahead in this fast-changing field.
Download or read book Solid State Characterization of Pharmaceuticals written by Richard A. Storey and published by John Wiley & Sons. This book was released on 2011-03-31 with total page 557 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of solid state characterization is central to the pharmaceutical industry, as drug products are, in an overwhelming number of cases, produced as solid materials. Selection of the optimum solid form is a critical aspect of the development of pharmaceutical compounds, due to their ability to exist in more than one form or crystal structure (polymorphism). These polymorphs exhibit different physical properties which can affect their biopharmaceutical properties. This book provides an up-to-date review of the current techniques used to characterize pharmaceutical solids. Ensuring balanced, practical coverage with industrial relevance, it covers a range of key applications in the field. The following topics are included: Physical properties and processes Thermodynamics Intellectual guidance X-ray diffraction Spectroscopy Microscopy Particle sizing Mechanical properties Vapour sorption Thermal analysis & Calorimetry Polymorph prediction Form selection
Download or read book Prediction and Calculation of Crystal Structures written by Sule Atahan-Evrenk and published by Springer. This book was released on 2014-05-06 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
Download or read book The Weak Hydrogen Bond written by Gautam R. Desiraju and published by International Union of Crystal. This book was released on 2001 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: The weak or non-conventional hydrogen bond has been subject of intense scrutiny over recent years in several fields, in particular in structural chemistry, structural biology, and also in the pharmaceutical sciences. There is today a large body of experimental and theoretical evidenceconfirming that hydrogen bonds like C-H...O, N-H...pi, C-H...pi and even bonds like O-H...metal play distinctive roles in molecular recognition, guiding molecular association, and in determining molecular and supramolecular architectures. The relevant compound classes include organometalliccomplexes, organic and bio-organic systems, and also DNA and proteins. The book provides a comprehensive assessment of this interaction type, and is of interest to all those interested in structural and supramolecular science, including fields as crystal engineering and drug design.
