Masa is using a Monte Carlo approach to optimize the positioning of rigid fragments in disordered crystalline structures, and implementing this into CRYSTALS.
He also plays baseball for the University team, and enjoys watching football & rugby on the weekends. Masa’s first experience of programming was in PHP (making a twitter bot), but these days … Read the rest
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. … Read the rest
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 … Read the rest
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.… Read the rest
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! … Read the rest
Pascal is a senior post-doctoral researcher working on refinement and analysis of diffraction from very short lived excited state chemical species. He obtained a PhD with Dr Mark Murrie at Glasgow University studying the effects of pressure on single molecular magnets, and has since held posts at Utrecht University and University of Nancy working on … Read the rest
Max is investigating the link between several solid-state properties of materials and their constituent molecules using machine learning. He will use a database of thermodynamic properties and compare his predictions to existing models and approaches.… Read the rest
Cameron is investigating algorithms for extracting 3D molecular conformation information from solid and liquid phase molecules using PDF scattering measurements. He has chosen a series of moderately flexible molecules to continue the work of Gwenno Jones.… Read the rest
Georgia is investigating the occurence of modulation and the effects of radiation damage in a series of analogues of Barluenga’s reagent.… Read the rest
George is investigating the extent to which macroscopic material properties (e.g., habit) can be predicted from information about the constituent molecules of a material. The association is expected to be weak but significant and could be of use for in-silico screening of molecules for particular properties.… Read the rest
