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

Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
N O'Neill, BX Shi, W Baldwin, WC Witt, G Csányi, JD Gale, A Michaelides, C Schran
(2025)
Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface.
Y Wang, H Luo, XR Advincula, Z Zhao, A Esfandiar, D Wu, KD Fong, L Gao, AS Hazrah, T Taniguchi, C Schran, Y Nagata, L Bocquet, M-L Bocquet, Y Jiang, A Michaelides, M Bonn
Journal of the American Chemical Society
(2025)
147
CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
SGH Brookes, V Kapil, A Michaelides, C Schran
(2025)
Unexpected oversolubility of CO2 measured at electrode-electrolyte interfaces
Z Coady, S Brookes, Z Shen, B Rhodes, G Mapstone, Z Xu, W Yu, H Nishihara, C Schran, A Michaelides, A Forse
(2025)
Nanoconfined superionic water is a molecular superionic
SW Coles, A Hajibabaei, V Kapil, XR Advincula, C Schran, SJ Cox, A Michaelides
(2025)
Protons Accumulate at the Graphene-Water Interface.
XR Advincula, KD Fong, A Michaelides, C Schran
ACS Nano
(2025)
19
Nanoconfined superionic water is a molecular superionic
SW Coles, A Hajibabaei, V Kapil, XR Advincula, C Schran, SJ Cox, A Michaelides
Science Advances
(2025)
Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface
Y Wang, H Luo, XR Advincula, Z Zhao, A Esfandiar, D Wu, KD Fong, L Gao, AS Hazrah, T Taniguchi, C Schran, Y Nagata, L Bocquet, M-L Bocquet, Y Jiang, A Michaelides, M Bonn
(2025)
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
J Chem Phys
(2025)
162
Protons accumulate at the graphene-water interface
XR Advincula, KD Fong, A Michaelides, C Schran
(2025)

Visitor

Telephone number

01223 336384 (shared)

Email address