HUG and SQUEEZE: using CRYSTALS to incorporate resonant-scattering in the SQUEEZE structure factor contributions to determine absolute structure

Oct 232017
 

Acta Crystallographica, 2017, C73, 845–853. [ doi:10.1107/S2053229617013304 ]

Using an approximate correction to the X-ray scattering from disordered, resonantly scattering regions of crystal structures we have developed and tested a procedure (HUG) to recover the absolute structure using conventional Flack x refi nement or other post-re finement determination methods.

Mr. Lewis C. F. Morgan

Oct 102017
 

Lewis is working on a project to improve our understanding of modulation in molecular materials by studying analogues of Barluenga’s Reagent.

Away from the lab Lewis enjoys sports including football, rugby, and American football, as well as the odd game of FIFA.

He was inspired to join the group after attending the Structural Methods Options Course. His favourite space group is I-43d and he is equally happy programming in Fortran or Python.

Ms Gwenno Jones

Oct 082017
 

Gwenno is investigating methods for determination of flexible organic molecular structures using the atomic pair distribution function.

Around labs, Gwenno manages to fit in singing, acting, dancing and painting, and enjoys skiing.

 She still prefers programming in Python 2 over Python 3, and her favourite XC functional is LDA (who knew?).

Mr. Oli Bar

Oct 082017
 

Oli Bar is investigating geometric parameters of metal organic frameworks using data analysis tools and machine learning.

To unwind after a hard day of Python algorithms he plays tennis and badminton, and enjoys swimming. He prefers the non-standard setting of space group 14, P21/n, and at the time of writing he is undecided on his favourite exchange correlation functional.

Ms. Kiaora Tolmie

Oct 082017
 

Kiaora’s research project is to determine the structures of molecules which are liquids at room temperature or otherwise hard-to-crystallize using crystalline host frameworks and/or low temperature in-situ crystallization techniques.

While away from the lab Kiaora indulges in the incompatible sports of baking and swimming.

Her favourite space group is P21/c and she prefers the hydrogen bond over other types of intermolecular interaction.

Mr. James Bird

Oct 082017
 

James is carrying out a research project using molecular dynamics to improve our models of disorder in crystal structures.

James’ favourite undergraduate course was Prof Ritchie’s Quantum Mechanics stuff, and his preferred exchange correlation functional is the classic PBE.

 

Mr. George A. Sackman

Oct 052017
 

George is developing machine learning methods for classification and visualisation of experimental data. The first part of his project involves identification of metabolite changes in plants under changing environmental conditions, including the effect of auxinic herbicides. He is also looking at formulation of these herbicides to find ways of increasing their efficiency and reducing environmental impact.

In his spare time George may be found running.