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Theoretical Aspects And Computer Modeling Of The Molecular Solid State
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Book Synopsis Theoretical Aspects and Computer Modeling of the Molecular Solid State by : Angelo Gavezzotti
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.
Book Synopsis Fundamentals of Crystallography by : Carmelo Giacovazzo
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.
Book Synopsis Molecular Modeling and Dynamics of Bioinorganic Systems by : Lucia Banci
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.
Book Synopsis Computational Pharmaceutical Solid State Chemistry by : Yuriy A. Abramov
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
Book Synopsis Computational Chemistry by : David Young
Download or read book Computational Chemistry written by David Young and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Book Synopsis Computational Materials Science by : Kaoru Ohno
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.
Book Synopsis Current Challenges on Large Supramolecular Assemblies by : Georges Tsoucaris
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).
Book Synopsis Molecular Aggregation by : Angelo Gavezzotti
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.
Book Synopsis Quantum Chemistry by : Tamás Veszprémi
Download or read book Quantum Chemistry written by Tamás Veszprémi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: `Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
Book Synopsis Making Crystals by Design by : Dario Braga
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.
Book Synopsis Prediction and Calculation of Crystal Structures by : Sule Atahan-Evrenk
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.
Book Synopsis Liquid Crystals and their Computer Simulations by : Claudio Zannoni
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.
Book Synopsis High Performance Pigments by : Hugh MacDonald Smith
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.
Book Synopsis Solid State Characterization of Pharmaceuticals by : Richard A. Storey
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
Book Synopsis Engineering Crystallography: From Molecule to Crystal to Functional Form by : Kevin J. Roberts
Download or read book Engineering Crystallography: From Molecule to Crystal to Functional Form written by Kevin J. Roberts and published by Springer. This book was released on 2017-07-18 with total page 481 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book highlights the current state-of-the-art regarding the application of applied crystallographic methodologies for understanding, predicting and controlling the transformation from the molecular to crystalline state with the latter exhibiting pre-defined properties. This philosophy is built around the fundamental principles underpinning the three inter-connected themes of Form (what), Formation (how) and Function (why). Topics covered include: molecular and crystal structure, chirality and ferromagnetism, supramolecular assembly, defects and reactivity, morphology and surface energetics. Approaches for preparing crystals and nano-crystals with novel physical, chemical and mechanical properties include: crystallisation, seeding, phase diagrams, polymorphic control, chiral separation, ultrasonic techniques and mechano-chemistry. The vision is realised through examination of a range of advanced analytical characterisation techniques including in-situ studies. The work is underpinned through an unprecedented structural perspective of molecular features, solid-state packing arrangements and surface energetics as well as in-situ studies. This work will be of interest to researchers, industrialists, intellectual property specialists and policy makers interested in the latest developments in the design and supply of advanced high added-value organic solid-form materials and product composites.
Book Synopsis Molecular Modeling of Inorganic Compounds by : Peter Comba
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.
Book Synopsis Crystalline State Photoreactions by : Yuji Ohashi
Download or read book Crystalline State Photoreactions written by Yuji Ohashi and published by Springer Science & Business Media. This book was released on 2014-02-18 with total page 215 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on a variety of photochemical reaction processes in the crystalline state. The crystalline state reaction is a new category of solid state reaction, in which a reaction occurs with retention of the single crystal form. The whole reaction processes were observed directly by X-ray and neutron diffractions. In this book, not only the structures of metastable intermediates, such as radicals, carbenes, and nitrenes, but also the unstable species of photochromic compounds and photo-excited structures are shown with colored figures of the molecular structures, with more than 200 figures. The book is an indispensable resource not only for organic, inorganic and physical chemists but also for graduate students, as it furnishes more than 300 references.
