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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

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water

N O'Neill, BX Shi, K Fong, A Michaelides, C Schran

(2023)

(link to publication)

Manifestations of local supersolidity of He 4 around a charged molecular impurity

F Brieuc, C Schran, D Marx

– Physical Review Research

(2023)

5,

043083

(doi: 10.1103/physrevresearch.5.043083)

Quantum Nuclear Delocalization and its Rovibrational Fingerprints

I Simkó, C Schran, F Brieuc, C Fábri, O Asvany, S Schlemmer, D Marx, AG Császár

– Angewandte Chemie - International Edition

(2023)

62,

e202306744

(doi: 10.1002/anie.202306744)

Quantum Nuclear Delocalization and its Rovibrational Fingerprints

I Simkó, C Schran, F Brieuc, C Fábri, O Asvany, S Schlemmer, D Marx, AG Császár

– Angewandte Chemie

(2023)

135,

e202306744

(doi: 10.1002/ange.202306744)

Onset of Rotational Decoupling for a Molecular Ion Solvated in Helium: From Tags to Rings and Shells.

JA Davies, C Schran, F Brieuc, D Marx, AM Ellis

– Phys Rev Lett

(2023)

130,

083001

(doi: 10.1103/PhysRevLett.130.083001)

Understanding the anomalously low dielectric constant of confined water: an ab initio study

T Dufils, C Schran, J Chen, AK Geim, L Fumagalli, A Michaelides

(2022)

(link to publication)

Crumbling Crystals: On the Dissolution Mechanism of NaCl in Water

N O'Neill, C Schran, SJ Cox, A Michaelides

(2022)

(link to publication)

The first-principles phase diagram of monolayer nanoconfined water

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

– Nature

(2022)

609,

512

(doi: 10.1038/s41586-022-05036-x)

State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak

HR Larsson, M Schröder, R Beckmann, F Brieuc, C Schran, D Marx, O Vendrell

– Chemical Science

(2022)

13,

11119

(doi: 10.1039/d2sc03189b)

Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representations

R Beckmann, F Brieuc, C Schran, D Marx

– Journal of chemical theory and computation

(2022)

18,

5492

(doi: 10.1021/acs.jctc.2c00511)