Implications of Molecular and Materials Structure for New Technologies

Implications of Molecular and Materials Structure for New Technologies

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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.The ice structures exhibit the smallestcrystal-fieldeffect of the crystals studied in Fig. ... Acknowledgements This research has been supported by the Swedish Natural Science Research Council (NFR) which is gratefully acknowledged. ... Usera#39;s Manual. An ab initio All-Electron LCAO-Hartree-Fock Program for Periodic Systems, R. Dovesi, V.R. Saunders, C. Roetti, ... 65, 111; M. Dupuis, A. Farazdel, S.P. Karna and S.A. Maluendes, In: MOTECC, Modern Techniques in Computationalanbsp;...

Title:Implications of Molecular and Materials Structure for New Technologies
Author:Judith A K Howard, Frank H. Allen, Gregory P. Shields
Publisher:Springer Science & Business Media - 2012-12-06


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