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

From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution

N O'Neill, BX Shi, WC Witt, BI Armstrong, WJ Baldwin, P Raiteri, C Schran, A Michaelides, JD Gale

(2026)

(doi: 10.48550/arxiv.2603.06800)

False Metallization in Short-Ranged Machine Learned Interatomic Potentials

IJ Parker, MJ Hoffmann, WJ Baldwin, S Han, S Gupta, KD Fong, A Michaelides, C Schran, S De, G Csányi

(2026)

(doi: 10.48550/arxiv.2603.04228)

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data

H MacDermott-Opeskin, J Scheen, C Wognum, JT Horton, D West, AM Payne, MA Castellanos, S Colby, E Griffen, D Cousins, J Stacey, L Reid, JC Aschenbrenner, D Fearon, B Balcomb, P Marples, CWE Tomlinson, R Lithgo, AS Godoy, M Winokan, H Barr, N Lahav, M Lavi, S Duberstein, G Cohen, G Fate, B Lefker, R Robinson, T Szommer, N Lynch, DDL Minh, VNT La, L Kang, K Huddleston, R Renslow, M Tollefson, WP Walters, C Xu, J Hsu, J St-Laurent, H Etsmoberg, L Zhu, A Quirke, MI Abdul Haleem, I Alibay, G Baid, B Birnbaum, KP Bishop, H Bohorquez, A Bose, CJ Brown, J Burns, L Cai, R Cedeno, S de Cesco, V Chupakhin, F Clark, DJ Cole, C Corbi-Verge, M Danial, A Davi, W Dehaen, NP Doering, A Dougha, M-P Dréanic, B Eakin, A Ehrlich, R Elijosius, J Fülöp, A Gitter, K Goossens, Y Gu, T Head-Gordon, L Hoffer, J Hofmans, E Jiang, B Kaminow, S Khosravi, AF Khoualdi, EB Lenselink, Z Liu, Y Liu, S Liu, Y Ma, P Maher, I Mayer, O Mendez-Lucio, ASJS Mey, J Michel, F Montanari, T Niu, R Ogino, A Palaniappan, X Pan, A Patnaik, L-H Pham, L Pinto, J Purnomo, A Rich, L Schaaf, C Schran, RK Singh, M Srilakshmi, SP Srivastava, K Sun, Z Sun, V Talagayev, B Thirukonda Subramanian Balakrishnan, I Titus, A Tkatchenko, W Treyde, G Tricarico, A Tripp, N Vithayapalert, Y Wang, AT Wasi, S Wedig, G Wolber, B Xu, W Zhou, F von Delft, A Lee, K Kirkegaard, P Sjö, JS Fraser, JD Chodera

Journal of chemical information and modeling

(2026)

3129

(doi: 10.1021/acs.jcim.5c02106)

Clay Edges Are Dynamic Proton-Conducting Networks Modulated by Structure and pH

Y Feng, X Advincula, H Fang, C Schran

Journal of Physical Chemistry Letters

(2026)

(doi: 10.1021/acs.jpclett.5c03748)

Cutting Through the Noise: On-the-fly Outlier Detection for Robust Training of Machine Learning Interatomic Potentials

TCW Lam, N O'Neill, C Schran, LL Schaaf

(2026)

(doi: 10.48550/arxiv.2602.08849)

The CP2K Program Package Made Simple

M Iannuzzi, J Wilhelm, F Stein, A Bussy, H Elgabarty, D Golze, A-S Hehn, M Graml, S Marek, BS Gökmen, C Schran, H Forbert, RZ Khaliullin, A Kozhevnikov, M Taillefumier, R Meli, VV Rybkin, M Brehm, R Schade, O Schütt, JV Pototschnig, H Mirhosseini, A Knüpfer, D Marx, M Krack, J Hutter, TD Kühne

J Phys Chem B

(2026)

130

1237

(doi: 10.1021/acs.jpcb.5c05851)

Multi-head committees enable direct uncertainty prediction for atomistic foundation models.

H Beck, P Simko, LL Schaaf, O Marsalek, C Schran

The Journal of chemical physics

(2025)

163

234103

(doi: 10.1063/5.0302097)

When Is Nanoconfined Water Different From Interfacial Water?

XR Advincula, C Schran, A Michaelides

(2025)

(doi: 10.48550/arxiv.2512.11766)

Correction to: The first-principles phase diagram of monolayer nanoconfined water (Nature, (2022), 609, 7927, (512-516), 10.1038/s41586-022-05036-x)

V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides

Nature

(2025)

648

E15

(doi: 10.1038/s41586-025-09872-5)

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

(2025)

(doi: 10.48550/arxiv.2511.13228)

Dr Christoph Schran

Dr Christoph Schran

Current Position

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