Current Position

Assistant Professor in Computational Atomic-Scale Materials Science at the Cavendish Laboratory, Department of Physics, University of Cambridge

Find out more about our work at https://www.fast-group.phy.cam.ac.uk/.

Research

Water remains the most fascinating liquid in our world. In order to provide new insights into aqueous phase behavior, I am developing machine learning methodology trained on accurate electronic structure calculations. In close collaboration with experiment, I apply these models to water in complex environments. Overall, my research aims at the modelling of aqueous systems at previously unreachable accuracy to provide reliable structural and dynamical insights into the aqueous phase.


Education

Undergraduate

  • Ruhr-University Bochum, Bachelor (2013) & Master (2015) of Science in Chemistry
  • Stanford University, Visiting graduate student (2015) in the group of Prof. Thomas Markland

Postgraduate

  • Ruhr-University Bochum, PhD (2016-2019) in the group of Prof. Dominik Marx, Title: "Properties of Hydrogen Bonding at Ultra-low Temperatures in Bosonic Quantum Solvents"
  • École Normale Supérieure, Visiting graduate student (2016) in the group of Prof. Rodolphe Vuilleumier
  • Charles University Prague, PostDoc (2019) in the group of Dr. Ondrej Marsalek
  • University College London (2020), PostDoc in the group of Prof. Angelos Michaelides

Publications

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
Introduction to machine learning potentials for atomistic simulations
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
(2024)
Theoretical infrared spectroscopy of protonated methane isotopologues.
R Beckmann, C Schran, F Brieuc, D Marx
Physical chemistry chemical physics : PCCP
(2024)
26
The wetting of H2O by CO2.
SGH Brookes, V Kapil, C Schran, A Michaelides
Journal of Chemical Physics
(2024)
161
Quasi-one-dimensional hydrogen bonding in nanoconfined ice.
P Ravindra, XR Advincula, C Schran, A Michaelides, V Kapil
Nature Communications
(2024)
15
Quasi-one-dimensional hydrogen bonding in nanoconfined ice
P Ravindra, XR Advincula, C Schran, A Michaelides, V Kapil
(2024)
The Wetting of H$_2$O by CO$_2$
SGH Brookes, V Kapil, C Schran, A Michaelides
(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
The journal of physical chemistry letters
(2024)
15
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
(2024)
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

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