Richard Cooper

Oct 172019
 

Nature 574, 390–393 (2019). [ doi: 10.1038/s41586-019-1616-2 ]

We report the isolation and structural characterization of a simple coordination complex in which six ligands form bonds with a central transition metal in a hexagonal planar arrangement. The structure contains a central palladium atom surrounded by three hydride and three magnesium-based ligands. This finding has the potential to introduce additional design principles for transition-metal complexes, with implications for several scientific fields.

  • Publisher’s copy: Nature 574, 390–393 (2019)
Oct 042019
 

Noah is researching development of better descriptors of molecules for use in machine learning to prediction of crystal properties. Despite being stuck in the basement, Noah’s favourite building on the Chemistry estate is the CRL. His favourite functional is B3LYP and when not in the lab he plays hockey and 5-a-side football.

Oct 042019
 

Aditya is developing machine learning methods for predicting the classification of various crystallographic properties. He mostly works with Python 3 and associated ML and DL libraries.

In his spare time he enjoys baking and hiking. His go to space group is Fmmm and his favourite intermolecular interaction is pi-pi stacking – classic.

Oct 042019
 

Natalie is implementing a scattering model for chemical groups which behave as “hindered rotors” to the base Fortran code of the CRYSTALS software. The representation requires fewer parameters and is more physically realistic than current models. Look out for better trifluoromethyl groups in future!

Natalie does not have a favourite programming language, believing instead that we should use the appropriate tool for the problem being solved. In her spare time she is a keen cross-country runner and has completed over 170 parkruns.

Oct 032019
 

Samah is continuing a project investigating accurate proton position determination in acid-base co-crystals.

In her spare time Samah is on the commitee for the 2019 LMH ball. Good luck!