Quantum crystallography towards 'quantitative crystal engineering'

Chemical crystallography and crystal engineering

Today, there is very little doubt that chemistry owes as much to crystallography as crystallography does to chemistry. This mutual synergy defines modern chemical crystallography.

Quantum crystallography.

Approximate wavefunctions can be improved by constraining them to reproduce observations derived from diffraction and scattering experiments. Conversely, charge density models, incorporating electron-density distributions, atomic positions and atomic motion, can be improved by supplementing diffraction experiments with quantum chemically calculated, tailor-made electron densities (form factors)...

Towards design strategies for anion–π interactions in crystal engineering

Crystallography is more than crystal structures

New developments in neutron and synchrotron science and technology are discussed.

Towards long-wavelength protein crystallography: keeping a protein crystal frozen in vacuum

There is growing interest to explore the long-wavelength X-ray domain for macromolecular crystallography (MX) experiments but there are a number of practical issues that make these experiments difficult to perform. In this article we study several aspects related to cooling a protein crystal in a vacuum environment. We investigated thermal contact conductance (TCC) of copper-copper joints and d...