The first-principles phase diagram of monolayer nanoconfined water V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides Nature 609, 512–516, 2022 | 131 | 2022 |
Machine learning potentials for complex aqueous systems made simple C Schran, FL Thiemann, P Rowe, EA Müller, O Marsalek, A Michaelides Proceedings of the National Academy of Sciences 118 (38), e2110077118, 2021 | 129 | 2021 |
Committee neural network potentials control generalization errors and enable active learning C Schran, K Brezina, O Marsalek The Journal of chemical physics 153 (10), 104105, 2020 | 113 | 2020 |
Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground C Schran, J Behler, D Marx Journal of chemical theory and computation 16 (1), 88-99, 2020 | 102 | 2020 |
A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023 | 49 | 2023 |
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 16 (7), 10775-10782, 2022 | 44 | 2022 |
Tracking single adatoms in liquid in a transmission electron microscope N Clark, DJ Kelly, M Zhou, YC Zou, CW Myung, DG Hopkinson, C Schran, ... Nature 609 (7929), 942-947, 2022 | 38 | 2022 |
High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium C Schran, F Uhl, J Behler, D Marx The Journal of Chemical Physics 148 (10), 2018 | 35 | 2018 |
Unravelling the influence of quantum proton delocalization on electronic charge transfer through the hydrogen bond C Schran, O Marsalek, TE Markland Chemical Physics Letters 678, 289-295, 2017 | 35 | 2017 |
Correlated particle motion and THz spectral response of supercritical water M Śmiechowski, C Schran, H Forbert, D Marx Physical review letters 116 (2), 027801, 2016 | 30 | 2016 |
Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation Down to Ultralow Temperatures at Coupled Cluster Accuracy C Schran, F Brieuc, D Marx Journal of chemical theory and computation 14 (10), 5068-5078, 2018 | 29 | 2018 |
Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer C Schran, F Brieuc, D Marx The Journal of Chemical Physics 154 (5), 2021 | 24 | 2021 |
Converged quantum simulations of reactive solutes in superfluid helium: The Bochum perspective F Brieuc, C Schran, F Uhl, H Forbert, D Marx The Journal of Chemical Physics 152 (21), 2020 | 22 | 2020 |
Quantum nature of the hydrogen bond from ambient conditions down to ultra-low temperatures C Schran, D Marx Physical Chemistry Chemical Physics 21 (45), 24967-24975, 2019 | 22 | 2019 |
Infrared spectra at coupled cluster accuracy from neural network representations R Beckmann, F Brieuc, C Schran, D Marx Journal of Chemical Theory and Computation 18 (9), 5492-5501, 2022 | 18 | 2022 |
Force‐Induced Catastrophes on Energy Landscapes: Mechanochemical Manipulation of Downhill and Uphill Bifurcations Explains the Ring‐Opening Selectivity of Cyclopropanes M Wollenhaupt, C Schran, M Krupička, D Marx ChemPhysChem 19 (7), 837-847, 2018 | 17 | 2018 |
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, ... Chemical Science 13 (37), 11119-11125, 2022 | 12 | 2022 |
Crumbling Crystals: On the Dissolution Mechanism of NaCl in Water N O'Neill, C Schran, SJ Cox, A Michaelides arXiv preprint arXiv:2211.04345, 2022 | 8 | 2022 |
Deciphering High-order Structural Correlations within Fluxional Molecules from Classical and Quantum Configurational Entropy R Topolnicki, F Brieuc, C Schran, D Marx Journal of Chemical Theory and Computation 16 (11), 6785-6794, 2020 | 6 | 2020 |
Origin of dielectric polarization suppression in confined water from first principles T Dufils, C Schran, J Chen, AK Geim, L Fumagalli, A Michaelides Chemical Science 15 (2), 516-527, 2024 | 5* | 2024 |