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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

Introduction to machine learning potentials for atomistic simulations.
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
– J Phys Condens 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
(2024)
26,
26933
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
(2024)
26,
22846
The wetting of H2O by CO2
SGH Brookes, V Kapil, C Schran, A Michaelides
– The Journal of Chemical Physics
(2024)
161,
084711
Quasi-one-dimensional hydrogen bonding in nanoconfined ice
P Ravindra, XR Advincula, C Schran, A Michaelides, V Kapil
– Nat Commun
(2024)
15,
7301
The graphene-water interface is acidic
XR Advincula, KD Fong, A Michaelides, C Schran
(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,
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
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Visitor

Telephone number

01223 336384 (shared)

Email address