Structure and Bonding. Vol.185 : 21st century challenges in chemical crystallography I. History and technical developments / D. M. P. Mingos

Public ISBD Titre : Structure and Bonding. Vol.185 : 21st century challenges in chemical crystallography I. History and technical developments Type de document : texte imprimé Auteurs : D. M. P. Mingos, Éditeur scientifique ; Raithby, Paul, Éditeur scientifique Editeur : Berlin, Heidelberg : Springer Année de publication : 2020 Collection : Structure and Bonding, ISSN 0081-5993 num. 185 Importance : ix, 278 p. ISBN/ISSN/EAN : 978-3-030-64742-1 Note générale : "Structure and Bonding is a publication which uniquely bridges the journal and book format. Organized into topical volumes, the series publishes in depth and critical reviews on all topics concerning structure and bonding. With over 50 years of history, the series has developed from covering theoretical methods for simple molecules to more complex systems." Langues : Anglais (eng) Résumé : "This volume summarises recent developments and possible future directions for small molecule X-ray crystallography. It reviews specific areas of crystallography which are rapidly developing and places them in a historical context. The interdisciplinary nature of the technique is emphasised throughout. It introduces and describes the chemical crystallographic and synchrotron facilities which have been at the cutting edge of the subject in recent decades. The introduction of new computer-based algorithms has proved to be very influential and stimulated and accelerated the growth of new areas of science. The challenges which will arise from the acquisition of ever larger databases are considered and the potential impact of artificial intelligence techniques stressed. Recent advances in the refinement and analysis of X-ray crystal structures are highlighted. In addition the recent developments in time resolved single crystal X-ray crystallography are discussed. Recent years have demonstrated how this technique has provided important mechanistic information on solid-state reactions and complements information from traditional spectroscopic measurements. The volume highlights how the prospect of being able to routinely “watch” chemical processes as they occur provides an exciting possibility for the future. Recent advances in X-ray sources and detectors that have also contributed to the possibility of dynamic single-crystal X-ray diffraction methods are presented. The coupling of crystallography and quantum chemical calculations provides detailed information about electron distributions in crystals and has resulted in a more detailed understanding of chemical bonding." Note de contenu : "* Early history of X-ray crystallography * Recent developments in the refinement and analysis of crystal structures * Leading edge chemical crystallography service provision and its impact on crystallographic data science in the twenty-first century * Crystallography under high pressures * Watching photochemistry happen: Recent developments in dynamic single-crystal X-ray diffraction studies * Time-resolved single-Crystal X-ray crystallography." Cote : EXCLU (SdL) Num_Inv : 3609 Structure and Bonding. Vol.185 : 21st century challenges in chemical crystallography I. History and technical developments [texte imprimé] / D. M. P. Mingos, Éditeur scientifique ; Raithby, Paul, Éditeur scientifique . - Berlin, Heidelberg : Springer, 2020 . - ix, 278 p.. - (Structure and Bonding, ISSN 0081-5993; 185) . ISBN : 978-3-030-64742-1 "Structure and Bonding is a publication which uniquely bridges the journal and book format. Organized into topical volumes, the series publishes in depth and critical reviews on all topics concerning structure and bonding. With over 50 years of history, the series has developed from covering theoretical methods for simple molecules to more complex systems." Langues : Anglais (eng) Résumé : "This volume summarises recent developments and possible future directions for small molecule X-ray crystallography. It reviews specific areas of crystallography which are rapidly developing and places them in a historical context. The interdisciplinary nature of the technique is emphasised throughout. It introduces and describes the chemical crystallographic and synchrotron facilities which have been at the cutting edge of the subject in recent decades. The introduction of new computer-based algorithms has proved to be very influential and stimulated and accelerated the growth of new areas of science. The challenges which will arise from the acquisition of ever larger databases are considered and the potential impact of artificial intelligence techniques stressed. Recent advances in the refinement and analysis of X-ray crystal structures are highlighted. In addition the recent developments in time resolved single crystal X-ray crystallography are discussed. Recent years have demonstrated how this technique has provided important mechanistic information on solid-state reactions and complements information from traditional spectroscopic measurements. The volume highlights how the prospect of being able to routinely “watch” chemical processes as they occur provides an exciting possibility for the future. Recent advances in X-ray sources and detectors that have also contributed to the possibility of dynamic single-crystal X-ray diffraction methods are presented. The coupling of crystallography and quantum chemical calculations provides detailed information about electron distributions in crystals and has resulted in a more detailed understanding of chemical bonding." Note de contenu : "* Early history of X-ray crystallography * Recent developments in the refinement and analysis of crystal structures * Leading edge chemical crystallography service provision and its impact on crystallographic data science in the twenty-first century * Crystallography under high pressures * Watching photochemistry happen: Recent developments in dynamic single-crystal X-ray diffraction studies * Time-resolved single-Crystal X-ray crystallography." Cote : EXCLU (SdL) Num_Inv : 3609

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3609	EXCLU	Texte imprimé	Salle de lecture	Série	Consultation sur place Exclu du prêt

Structure and Bonding. Vol.186 : 21st century challenges in chemical crystallography II. Structural correlations and data interpretation / D. M. P. Mingos

Public ISBD Titre : Structure and Bonding. Vol.186 : 21st century challenges in chemical crystallography II. Structural correlations and data interpretation Type de document : texte imprimé Auteurs : D. M. P. Mingos, Éditeur scientifique ; Raithby, Paul, Éditeur scientifique Editeur : Berlin, Heidelberg : Springer Année de publication : 2020 Collection : Structure and Bonding, ISSN 0081-5993 num. 185 Importance : vii, 231 p. ISBN/ISSN/EAN : 978-3-030-64747-6 Note générale : Structure and Bonding is a publication which uniquely bridges the journal and book format. Organized into topical volumes, the series publishes in depth and critical reviews on all topics concerning structure and bonding. With over 50 years of history, the series has developed from covering theoretical methods for simple molecules to more complex systems. Langues : Anglais (eng) Résumé : "This volume summarises recent developments and highlights new techniques which will define possible future directions for small molecule X-ray crystallography. It provides an insight into how specific aspects of crystallography are developing and shows how they may interact or integrate with other areas of science. The development of more sophisticated equipment and the massive rise in computing power has made it possible to solve the three-dimensional structure of an organic molecule within hours if not minutes. This successful trajectory has resulted in the ability to study ever more complex molecules and use smaller and smaller crystals. The structural parameters for over a million organic and organometallic compounds are now archived in the most commonly used database and this wealth of information creates a new set of problems for future generations of scientists. The volume provides some insight into how users of crystallographic structural data banks can navigate their way through a world where “big data” has become the norm. The coupling of crystallography to quantum chemical calculations provides detailed information about electron distributions in crystals affording a much more detailed analysis of bonding than has been possible previously. In quantum crystallography, quantum mechanical wavefunctions are used to extract information about bonding and properties from the measured X-ray structure factors. The advent of quantum crystallography has resulted in form and structure factors derived from quantum mechanics which have been used in advanced refinement and wavefunction fitting. This volume describes how quantum mechanically derived atomic form factors and structure factors are constructed to allow the improved description of the diffraction experiment. It further discusses recent developments in this field and illustrates their applications with a wide range of examples." Note de contenu : "* Historical development of structural correlations * The advent of quantum crystallography: Form and structure factors from quantum mechanics for advanced structure refinement and wavefunction fitting * Experimental charge densities from multipole modeling: Moving into the twenty-first century * Computational studies of the solid-state molecular organometallic (SMOM) chemistry of Rh s-alkane complexes." Cote : EXCLU (SdL) Num_Inv : 3617 Structure and Bonding. Vol.186 : 21st century challenges in chemical crystallography II. Structural correlations and data interpretation [texte imprimé] / D. M. P. Mingos, Éditeur scientifique ; Raithby, Paul, Éditeur scientifique . - Berlin, Heidelberg : Springer, 2020 . - vii, 231 p.. - (Structure and Bonding, ISSN 0081-5993; 185) . ISBN : 978-3-030-64747-6 Structure and Bonding is a publication which uniquely bridges the journal and book format. Organized into topical volumes, the series publishes in depth and critical reviews on all topics concerning structure and bonding. With over 50 years of history, the series has developed from covering theoretical methods for simple molecules to more complex systems. Langues : Anglais (eng) Résumé : "This volume summarises recent developments and highlights new techniques which will define possible future directions for small molecule X-ray crystallography. It provides an insight into how specific aspects of crystallography are developing and shows how they may interact or integrate with other areas of science. The development of more sophisticated equipment and the massive rise in computing power has made it possible to solve the three-dimensional structure of an organic molecule within hours if not minutes. This successful trajectory has resulted in the ability to study ever more complex molecules and use smaller and smaller crystals. The structural parameters for over a million organic and organometallic compounds are now archived in the most commonly used database and this wealth of information creates a new set of problems for future generations of scientists. The volume provides some insight into how users of crystallographic structural data banks can navigate their way through a world where “big data” has become the norm. The coupling of crystallography to quantum chemical calculations provides detailed information about electron distributions in crystals affording a much more detailed analysis of bonding than has been possible previously. In quantum crystallography, quantum mechanical wavefunctions are used to extract information about bonding and properties from the measured X-ray structure factors. The advent of quantum crystallography has resulted in form and structure factors derived from quantum mechanics which have been used in advanced refinement and wavefunction fitting. This volume describes how quantum mechanically derived atomic form factors and structure factors are constructed to allow the improved description of the diffraction experiment. It further discusses recent developments in this field and illustrates their applications with a wide range of examples." Note de contenu : "* Historical development of structural correlations * The advent of quantum crystallography: Form and structure factors from quantum mechanics for advanced structure refinement and wavefunction fitting * Experimental charge densities from multipole modeling: Moving into the twenty-first century * Computational studies of the solid-state molecular organometallic (SMOM) chemistry of Rh s-alkane complexes." Cote : EXCLU (SdL) Num_Inv : 3617

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3617	EXCLU	Texte imprimé	Salle de lecture	Série	Consultation sur place Exclu du prêt

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