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

Noise-resilient training of machine learning interatomic potentials.
TCW Lam, N O'Neill, C Schran, LL Schaaf
J Chem Phys
(2026)
165
How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene
XR Advincula, Y Litman, J Shi, FD Pia, C Schran, A Michaelides
(2026)
Breaking Water at Graphene Defects
SGH Brookes, IC Popoola, F Berger, KD Fong, A Michaelides, C Schran
(2026)
When is nanoconfined water different from interfacial water?
XR Advincula, C Schran, A Michaelides
Faraday Discuss
(2026)
266
Deciphering the infrared spectrum of the hydrated proton using full-dimensional quantum dynamics.
D Mendive-Tapia, C Schran, B Das, F Gatti, M Schröder, D Marx, O Vendrell
Nature chemistry
(2026)
18
Rem3Di: Learning smooth, chiral 3D molecular descriptors from atomistic foundation models
S Wedig, F Burton, R Elijošius, C Schran, LL Schaaf
(2026)
How reactive is water at the nanoscale and how to control it?
XR Advincula, Y Litman, KD Fong, WC Witt, C Schran, A Michaelides
Science advances
(2026)
12
Strain-Dependent Wetting of Graphene
DW Lim, XR Advincula, WC Witt, A Michaelides, FL Thiemann, C Schran
(2026)
Nanoconfined superionic water is a molecular superionic.
SW Coles, A Hajibabaei, V Kapil, XR Advincula, C Schran, SJ Cox, A Michaelides
Science advances
(2026)
12
Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces.
XR Advincula, KD Fong, Y Wang, C Schran, M Bonn, A Michaelides, Y Litman
Journal of the American Chemical Society
(2026)
148

Visitor

Email address