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Yusuf Hamied Department of Chemistry

 

I am a final year PhD student in the ICE Group. My PhD has broadly been focused on understanding ions in water. These are challenging systems for computer simulations because they are made up of a very delicate balance of interactions that need accurate models to describe. They also require significant sampling effort, requiring long simulations which are generally not feasible with the accurate methods required.  To overcome this cost/accuracy issue, I develop machine learning potentials for these systems. I have looked at everyday processes like simple table salt (NaCl) dissolving in water as well as ion pairing. Recently I am working on developing models beyond the standard DFT to bring highly accurate methods like the 'gold-standard' CCSD(T) to condensed phase simulations.

Publications

Introduction to machine learning potentials for atomistic simulations.
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
– Journal of Physics Condensed Matter
(2024)
37,
073002
Crumbling crystals: on the dissolution mechanism of NaCl in water.
N O'Neill, C Schran, SJ Cox, A Michaelides
– Physical chemistry chemical physics : PCCP
(2024)
26,
26933
Introduction to machine learning potentials for atomistic simulations
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
(2024)
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water.
O Niamh, S Benjamin, F Kara, A Michaelides, C Schran
– J Phys Chem Lett
(2024)
15,
6081
The interplay of solvation and polarization effects on ion pairing in nanoconfined electrolytes
KD Fong, B Sumić, N O'Neill, C Schran, CP Grey, A Michaelides
– Nano Lett
(2024)
24,
5024
The interplay of solvation and polarization effects on ion pairing in nanoconfined electrolytes
K Fong, B Sumic, N O'Neill, C Schran, C Grey, A Michaelides
(2024)
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
N O'Neill, BX Shi, K Fong, A Michaelides, C Schran
(2023)
Crumbling Crystals: On the Dissolution Mechanism of NaCl in Water
N O'Neill, C Schran, SJ Cox, A Michaelides
(2022)

Research Group

Telephone number

01223 336530 (shared)

Email address

nco24@cam.ac.uk