Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Download or read book Gulliver in the Country of Lilliput written by Ilya G. Shenderovich and published by MDPI. This book was released on 2021-03-30 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Noncovalent interactions are the bridge between ideal gas abstraction and the real world. For a long time, they were covered by two terms: van der Waals interactions and hydrogen bonding. Both experimental and quantum chemical studies have contributed to our understanding of the nature of these interactions. In the last decade, great progress has been made in identifying, quantifying, and visualizing noncovalent interactions. New types of interactions have been classified—their energetic and spatial properties have been tabulated. In the past, most studies were limited to analyzing the single strongest interaction in the molecular system under consideration, which is responsible for the most important structural properties of the system. Despite this limitation, such an approach often results in satisfactory approximations of experimental data. However, this requires knowledge of the structure of the molecular system and the absence of other competing interactions. The current challenge is to go beyond this limitation. This Special Issue collects ideas on how to study the interplay of noncovalent interactions in complex molecular systems including the effects of cooperation and anti-cooperation, solvation, reaction field, steric hindrance, intermolecular dynamics, and other weak but numerous impacts on molecular conformation, chemical reactivity, and condensed matter structure.
Download or read book The Nature of the Hydrogen Bond written by Gastone Gilli and published by OUP Oxford. This book was released on 2009-06-25 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies and geometries. New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: charge- and resonance-assisted H-bonds); full H-bond classification in six classes (the six chemical leitmotifs); and assessment of the covalent nature of strong H-bonds. This leads to three distinct but inter-consistent models able to rationalize the H-bond and predict its strength, based on classical VB theory, matching of donor-acceptor acid-base parameters (PA or pKa), or shape of the H-bond proton-transfer pathway. Applications survey a number of systems where strong H-bonds play an important functional role, namely drug-receptor binding, enzymatic catalysis, ion-transport through cell membranes, crystal design and molecular mechanisms of functional materials.
Download or read book Index to Theses with Abstracts Accepted for Higher Degrees by the Universities of Great Britain and Ireland and the Council for National Academic Awards written by and published by . This book was released on 2000 with total page 786 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Modeling Applications in Crystallization written by Allan S. Myerson and published by Cambridge University Press. This book was released on 1999-06-28 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book to introduce molecular modeling and its applications in crystallization - written by leading experts in the field.
Download or read book Analysis of Hydrogen Bonds in Crystals written by Sławomir J. Grabowski and published by MDPI. This book was released on 2018-09-27 with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a printed edition of the Special Issue "Analysis of Hydrogen Bonds in Crystals" that was published in Crystals
Download or read book Chemical Abstracts written by and published by . This book was released on 2002 with total page 2018 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Derivatives of Terephthalic Acid written by Philip Samuel Nisson and published by . This book was released on 1924 with total page 42 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Hydrogen Bonded Polymers written by Wolfgang Binder and published by Springer Science & Business Media. This book was released on 2007-03-16 with total page 215 pages. Available in PDF, EPUB and Kindle. Book excerpt: Control of polymeric structure is among the most important endeavours of modern macromolecular science. In particular, tailoring the positioning and strength of intermolecular forces within macromolecules by synthetic methods and thus gaining structural control over the final polymeric materials has become feasible, resulting in the field of supramolecular polymer science. Besides other intermolecular forces, hydrogen bonds are unique intermolecular forces enabling the tuning of material properties via self-assembly processes over a wide range of interactions strength ranging from several kJmol to several tens of kJmol . Central for the formation of these structures are precursor molecules of small molecular weight (usually lower than 10 000), which can assemble in solid or solution to aggregates of defined geometry.
Download or read book Applications of Metal Organic Frameworks and Their Derived Materials written by Inamuddin and published by John Wiley & Sons. This book was released on 2020-06-10 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal–organic frameworks (MOFs) are porous crystalline polymers constructed by metal sites and organic building blocks. Since the discovery of MOFs in the 1990s, they have received tremendous research attention for various applications due to their high surface area, controllable morphology, tunable chemical properties, and multifunctionalities, including MOFs as precursors and self-sacrificing templates for synthesizing metal oxides, heteroatom-doped carbons, metal-atoms encapsulated carbons, and others. Thus, awareness and knowledge about MOFs and their derived nanomaterials with conceptual understanding are essential for the advanced material community. This breakthrough new volume aims to explore down-to-earth applications in fields such as biomedical, environmental, energy, and electronics. This book provides an overview of the structural and fundamental properties, synthesis strategies, and versatile applications of MOFs and their derived nanomaterials. It gives an updated and comprehensive account of the research in the field of MOFs and their derived nanomaterials. Whether as a reference for industry professionals and nanotechnologists or for use in the classroom for graduate and postgraduate students, faculty members, and research and development specialists working in the area of inorganic chemistry, materials science, and chemical engineering, this is a must-have for any library.
Download or read book Engineered Materials Abstracts written by and published by . This book was released on 1994-04 with total page 712 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Networks written by Mir Wais Hosseini and published by Springer Science & Business Media. This book was released on 2009-06-29 with total page 173 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the future, many modern materials will be increasingly based on the assembly of preformed molecular entities. Their structural characteristics and functional prop- ties will be programmed at the molecular level and their formation as a completed entity will be achieved by self-assembly processes. This in essence is a bottom-up approach and its success will require a deep understanding not only of the chemistry of intermolecular interactions and associations but also of self-assembly processes in the condensed phase. Among various interesting innovations brought about by the development of supramolecular chemistry, supramolecular synthesis is a part- ularly powerful approach for the design and generation of molecular architectures displaying both structural and functional complexity. The combination of mol- ular synthesis (which allows chemists to design and prepare extremely sophis- cated biotic and abiotic molecules through the interconnection of atoms or group of atoms by strong covalent bonds) and supramolecular synthesis (which orch- trates the association of molecules by recognition processes through the use of weak and reversible interactions) opens up endless structural and functional possibilities. Following the perceptive observation by Dunitz that "A crystal is, in a sense, the supramolecule par excellence", molecular crystals may be seen as in'nite periodic architectures resulting from the interconnection of building blocks or tectons ca- ble of self-assembling through speci'c recognising events.
Download or read book Introduction to Reticular Chemistry written by Omar M. Yaghi and published by John Wiley & Sons. This book was released on 2019-03-22 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: A concise introduction to the chemistry and design principles behind important metal-organic frameworks and related porous materials Reticular chemistry has been applied to synthesize new classes of porous materials that are successfully used for myraid applications in areas such as gas separation, catalysis, energy, and electronics. Introduction to Reticular Chemistry gives an unique overview of the principles of the chemistry behind metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and zeolitic imidazolate frameworks (ZIFs). Written by one of the pioneers in the field, this book covers all important aspects of reticular chemistry, including design and synthesis, properties and characterization, as well as current and future applications Designed to be an accessible resource, the book is written in an easy-to-understand style. It includes an extensive bibliography, and offers figures and videos of crystal structures that are available as an electronic supplement. Introduction to Reticular Chemistry: -Describes the underlying principles and design elements for the synthesis of important metal-organic frameworks (MOFs) and related materials -Discusses both real-life and future applications in various fields, such as clean energy and water adsorption -Offers all graphic material on a companion website -Provides first-hand knowledge by Omar Yaghi, one of the pioneers in the field, and his team. Aimed at graduate students in chemistry, structural chemists, inorganic chemists, organic chemists, catalytic chemists, and others, Introduction to Reticular Chemistry is a groundbreaking book that explores the chemistry principles and applications of MOFs, COFs, and ZIFs.
Download or read book Giant Molecules written by A. I?U. Grosberg and published by World Scientific. This book was released on 2011 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: ?? Giant molecules are important in our everyday life. But, as pointed out by the authors, they are also associated with a culture. What Bach did with the harpsichord, Kuhn and Flory did with polymers. We owe a lot of thanks to those who now make this music accessible ??Pierre-Gilles de GennesNobel Prize laureate in Physics(Foreword for the 1st Edition, March 1996)This book describes the basic facts, concepts and ideas of polymer physics in simple, yet scientifically accurate, terms. In both scientific and historic contexts, the book shows how the subject of polymers is fascinating, as it is behind most of the wonders of living cell machinery as well as most of the newly developed materials. No mathematics is used in the book beyond modest high school algebra and a bit of freshman calculus, yet very sophisticated concepts are introduced and explained, ranging from scaling and reptations to protein folding and evolution. The new edition includes an extended section on polymer preparation methods, discusses knots formed by molecular filaments, and presents new and updated materials on such contemporary topics as single molecule experiments with DNA or polymer properties of proteins and their roles in biological evolution.
Download or read book Isotope Effects In Chemistry and Biology written by Amnon Kohen and published by CRC Press. This book was released on 2005-11-01 with total page 1092 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of isotope effects has expanded exponentially in the last decade, and researchers are finding isotopes increasingly useful in their studies. Bringing literature on the subject up to date, Isotope Effects in Chemistry and Biology covers current principles, methods, and a broad range of applications of isotope effects in the physical, biolo
Download or read book Quantum Oscillators written by Paul Blaise and published by John Wiley & Sons. This book was released on 2011-08-24 with total page 607 pages. Available in PDF, EPUB and Kindle. Book excerpt: An invaluable reference for an overall but simple approach to the complexity of quantum mechanics viewed through quantum oscillators Quantum oscillators play a fundamental role in many areas of physics; for instance, in chemical physics with molecular normal modes, in solid state physics with phonons, and in quantum theory of light with photons. Quantum Oscillators is a timely and visionary book which presents these intricate topics, broadly covering the properties of quantum oscillators which are usually dispersed in the literature at varying levels of detail and often combined with other physical topics. These properties are: time-independent behavior, reversible dynamics, thermal statistical equilibrium and irreversible evolution toward equilibrium, together with anharmonicity and anharmonic couplings. As an application of these intricate topics, special attention is devoted to infrared lineshapes of single and complex (undergoing Fermi resonance or Davydov coupling) damped H-bonded systems, providing key insights into this rapidly evolving area of chemical science. Quantum Oscillators is a long overdue update in the literature surrounding quantum oscillators, and serves as an excellent supplementary text in courses on IR spectroscopy and hydrogen bonding. It is a must-have addition to the library of any graduate or undergraduate student in chemical physics.
Download or read book Metal Organic Frameworks written by Leonard R. MacGillivray and published by John Wiley & Sons. This book was released on 2010-12-17 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-organic frameworks represent a new class of materials that may solve the hydrogen storage problem associated with hydrogen-fueled vehicles. In this first definitive guide to metal-organic framework chemistry, author L. MacGillivray addresses state-of-art developments in this promising technology for alternative fuels. Providing professors, graduate and undergraduate students, structural chemists, physical chemists, and chemical engineers with a historical perspective, as well as the most up-to-date developments by leading experts, Metal-Organic Frameworks examines structure, symmetry, supramolecular chemistry, surface engineering, metal-organometallic frameworks, properties, and reactions.
