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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

PLUMED Tutorials: A collaborative, community-driven learning ecosystem.
GA Tribello, M Bonomi, G Bussi, C Camilloni, BI Armstrong, A Arsiccio, S Aureli, F Ballabio, M Bernetti, L Bonati, SGH Brookes, ZF Brotzakis, R Capelli, M Ceriotti, K-T Chan, P Cossio, S Dasetty, D Donadio, B Ensing, AL Ferguson, G Fraux, JD Gale, FL Gervasio, T Giorgino, NSM Herringer, GM Hocky, SE Hoff, M Invernizzi, O Languin-Cattoën, V Leone, V Limongelli, O Lopez-Acevedo, F Marinelli, P Febrer Martinez, M Masetti, S Mehdi, A Michaelides, MH Murtada, M Parrinello, PM Piaggi, A Pietropaolo, F Pietrucci, S Pipolo, C Pritchard, P Raiteri, S Raniolo, D Rapetti, V Rizzi, J Rydzewski, M Salvalaglio, C Schran, A Seal, A Shayesteh Zadeh, TFD Silva, V Spiwok, G Stirnemann, D Sucerquia, P Tiwary, O Valsson, M Vendruscolo, GA Voth, AD White, J Wu
– The Journal of chemical physics
(2025)
162,
092501
CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
SGH Brookes, V Kapil, A Michaelides, C Schran
(2025)
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
– Phys Chem Chem Phys
(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
– Phys Chem Chem Phys
(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
Protons accumulate at the graphene-water interface
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)
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Telephone number

01223 336384 (shared)

Email address