The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refinement and Wavefunction Fitting

X-ray diffraction experiments contain much more information than the information usually exploited for structure determination. In quantum crystallography, quantum mechanical wavefunctions are used to extract that information about bonding and properties from the measured X-ray structure factors. He...

Ausführliche Beschreibung

Bibliographische Detailangaben

Hauptverfasser:	Grabowsky, Simon, Genoni, Alessandro, Thomas, Sajesh P., Jayatilaka, Dylan
Format:	Buchkapitel
Sprache:	eng
Schlagworte:	Atomic form factors Chemical Sciences Cristallography Hirshfeld atom refinement or physical chemistry Quantum crystallography Structure factors Theoretical and X-ray constrained wavefunction fitting
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!