Amaya will be studying inclusion compounds of deoxycholic acid, particularly focusing on the guest molecule Camphor. She will be running DFT calculations to investigate the crystal structure and collecting NMR data.
Amaya enjoys running and before the 2020 lockdown had completed 97 Parkruns: “I will hopefully be hitting 100 when Parkrun is back!”.
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
Avanti is writing code in Python to analyse crystal structures using atom centred symmetry functions (ACSFs). These descriptors will be used to determine and validate hydrogen atom positions.
Avanti plays flute and piano. While waiting for her Python notebooks to finish, she would rather be skiing, rowing or rock-climbing. … Read the rest
Tom is applying a range of interpretable machine learning techniques and models to predict properties of crystalline materials.
Outside of work Tom is training for the 2021 Edinburgh marathon. Check back for updates (and sponsorship opportunities).
Tom is a co-founder of – and ‘Big Cheese’ in – The Oxford Cheese Society, and we look forward … Read the rest
This year’s Part II students have risen to the challenge of working remotely for three months, and celebrated handing in their research theses this week. Watch this space for publications arising from their investigations. 
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
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
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
Louis is investigating the use of active learning to increase the efficiency of experimental work required to feed into generating best possible predictive models of co-crystal formation. … 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