Quantum crystallography.

Quantum crystallography: electron density and bonding, a microsymposium.

Quantum crystallographic charge density of urea

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experime...

Quantum crystallography† †Dedicated to Prof. Louis J. Massa on the occasion of his 75th birthday and to Prof. Dylan Jayatilaka on the occasion of his 50th birthday in recognition of their pioneering contributions to the field of X-ray quantum crystallography.

S c B d i U ( d t 2 y E G (DFG) which allows him to be he University of Bremen, Germany. “Professor” from the University of fellowship. His group's major in chemical bonding in inorganic m method development in physical spectroscopic, crystallographic an ture determination and advanc crystallography. Universität Bremen, Fachbereich 2 – Biolo Chemie und Kristallographie, Leobener S E-mail: simon...

Quantum Crystallography: Current Developments and Future Perspectives.

Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal structures. Due to this natural synergy, nowadays accurate distributions of electrons in space can be obtained from diffraction and scattering experiments. In the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, ...

The X-ray Transform and its Application in Nano Crystallography

In this article a review on the definition of the X- ray transform and some ofits applications in Nano crystallography is presented. We shall show that the X- raytransform is a special case of the Radon transform on homogeneous spaces when thetopological group E(n)- the Euclidean group - acts on ℝ2 transitively. First someproperties of the Radon transform are investigated then the relationship ...