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Dr Christoph Schran

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

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)
Neural network interaction potentials for para-hydrogen with flexible molecules
L DuránCaballero, C Schran, F Brieuc, D Marx
– The Journal of chemical physics
(2022)
157,
074302
(DOI: 10.1063/5.0100953)
Tracking single adatoms in liquid in a transmission electron microscope.
N Clark, DJ Kelly, M Zhou, Y-C Zou, CW Myung, DG Hopkinson, C Schran, A Michaelides, R Gorbachev, SJ Haigh
– Nature
(2022)
609,
942
(DOI: 10.1038/s41586-022-05130-0)
Water Flow in Single-Wall Nanotubes: Oxygen Makes It Slip, Hydrogen Makes It Stick
FL Thiemann, C Schran, P Rowe, EA Müller, A Michaelides
– ACS Nano
(2022)
16,
10775
(DOI: 10.1021/acsnano.2c02784)
Neural Network Interaction Potentials for para-Hydrogen with Flexible Molecules
LD Caballero, C Schran, F Brieuc, D Marx
(2022)
Water flow in single-wall nanotubes: Oxygen makes it slip, hydrogen makes it stick
FL Thiemann, C Schran, P Rowe, EA Müller, A Michaelides
(2022)
Infrared spectra at coupled cluster accuracy from neural network representations
R Beckmann, F Brieuc, C Schran, D Marx
(2022)
The first-principles phase diagram of monolayer nanoconfined water
V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides
(2021)
(DOI: 10.48550/arxiv.2110.14569)
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Visitor

Telephone number

01223 763872 (shared)

Email address

Research Interests

Study at Cambridge

About the University

Research at Cambridge