CS
Christoph Schran
physics.chem-phcond-mat.mtrl-sciphysics.comp-phcond-mat.mes-hallcond-mat.stat-mechmachine learning potentialscond-mat.softcs.LGstat.MLcond-mat.dis-nn
On Valency
published · living versionsW_vcjt8d5e·v1 · currentpublished
Challenging Atomistic Foundation Models on Disordered Carbons
with Joseph Hart, Samuel G. H. Brookes, Fabian L. Thiemann
1 version
W_m3kt26zu·v1published
Preprints & journals
59 papers in the corpus · 2016–2026Challenging Atomistic Foundation Models on Disordered Carbons2610.26701v1 · Joseph Hart, Samuel G. H. Brookes, Fabian L. Thiemann et al.2026 · 0 citationsarXivon Valency
Noise-resilient training of machine learning interatomic potentials.42867849 · Lam, Terry C W, O'Neill, Niamh, Schran, Christoph et al.2026 · 0 citationsThe Journal of chemical physics. 2026;165(14)
How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene2610.09685v1 · Xavier R. Advincula, Yair Litman, Jiuyang Shi et al.2026 · 0 citationsarXiv
Breaking Water at Graphene Defects2609.11602v1 · Samuel G. H. Brookes, IniOluwa C. Popoola, Fabian Berger et al.2026 · 0 citationsarXivon Valency
When is nanoconfined water different from interfacial water?42023489 · Advincula, Xavier R, Schran, Christoph, Michaelides, Angelos2026 · 6 citationsFaraday discussions. 2026;266(0):81-95
Deciphering the infrared spectrum of the hydrated proton using full-dimensional quantum dynamics.42509392 · Mendive-Tapia, David, Schran, Christoph, Das, Banshi et al.2026 · 0 citationsNature chemistry. 2026;18(10):1773-1780
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response2607.22916v2 · Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty et al.2026 · 0 citationsarXiv
Rem3Di: Learning smooth, chiral 3D molecular descriptors from atomistic foundation models2607.19977v1 · Steffen Wedig, Felix Burton, Rokas Elijosius et al.2026 · 0 citationsarXiv
How reactive is water at the nanoscale and how to control it?42341132 · Advincula, Xavier R, Litman, Yair, Fong, Kara D et al.2026 · 9 citationsScience advances. 2026;12(26):eaeb5772
Nanoconfined superionic water is a molecular superionic.41961919 · Coles, Samuel W, Hajibabaei, Amir, Kapil, Venkat et al.2026 · 2 citationsScience advances. 2026;12(15):eadz6392
Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces.41855396 · Advincula, Xavier R, Fong, Kara D, Wang, Yongkang et al.2026 · 4 citationsJournal of the American Chemical Society. 2026;148(12):12753-12763
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution2603.06800v1 · Niamh O'Neill, Benjamin X. Shi, William C. Witt et al.2026 · 0 citationsarXiv
False Metallization in Short-Ranged Machine Learned Interatomic Potentials2603.04228v1 · Isaac J. Parker, Mandy J. Hoffmann, William J. Baldwin et al.2026 · 1 citationarXiv
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.41749419 · MacDermott-Opeskin, Hugo, Scheen, Jenke, Wognum, Cas et al.2026 · 17 citationsJournal of chemical information and modeling. 2026;66(6):3129-3149
Clay Edges Are Dynamic Proton-Conducting Networks Modulated by Structure and pH.41725183 · Feng, Yixuan, Advincula, Xavier R, Fang, Hongwei et al.2026 · 2 citationsThe journal of physical chemistry letters. 2026;17(9):2679-2688
Cutting Through the Noise: On-the-fly Outlier Detection for Robust Training of Machine Learning Interatomic Potentials2602.08849v1 · Terry C. W. Lam, Niamh O'Neill, Christoph Schran et al.2026 · 0 citationsarXiv
Strain-Dependent Wetting of Graphene2601.20134v4 · Darren Wayne Lim, Xavier R. Advincula, William C. Witt et al.2026 · 0 citationsarXiv
The CP2K Program Package Made Simple.41537515 · Iannuzzi, Marcella, Wilhelm, Jan, Stein, Frederick et al.2026 · 27 citationsThe journal of physical chemistry. B. 2026;130(4):1237-1310
Multi-head committees enable direct uncertainty prediction for atomistic foundation models.41395894 · Beck, Hubert, Simko, Pavol, Schaaf, Lars L et al.2025 · 7 citationsThe Journal of chemical physics. 2025;163(23)
Author Correction: The first-principles phase diagram of monolayer nanoconfined water.41331353 · Kapil, Venkat, Schran, Christoph, Zen, Andrea et al.2026 · 1 citationNature. 2025;648(8094):E15
A foundation model for atomistic materials chemistry.41230846 · Batatia, Ilyes, Benner, Philipp, Chiang, Yuan et al.2025 · 594 citationsThe Journal of chemical physics. 2025;163(18)
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.41202309 · O'Neill, Niamh, Shi, Benjamin X, Baldwin, William J et al.2025 · 14 citationsJournal of chemical theory and computation. 2025;21(22):11710-11720
Unexpected Oversolubility of CO2 Measured at Electrode-Electrolyte Interfaces.40987572 · Coady, Zeke, Brookes, Samuel G H, Shen, Zhaohan et al.2025 · 11 citationsJournal of the American Chemical Society. 2025;147(40):36310-36319
CO2 hydration at the air-water interface: A surface-mediated "in-and-out" mechanism.40833411 · Brookes, Samuel G H, Kapil, Venkat, Michaelides, Angelos et al.2025 · 14 citationsProceedings of the National Academy of Sciences of the United States of America. 2025;122(34):e2502684122
Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface.40768749 · Wang, Yongkang, Luo, Haojian, Advincula, Xavier R et al.2026 · 18 citationsJournal of the American Chemical Society. 2025;147(33):30107-30116
Protons Accumulate at the Graphene-Water Interface.40294165 · Advincula, Xavier R, Fong, Kara D, Michaelides, Angelos et al.2026 · 30 citationsACS nano. 2025;19(18):17728-17737
PLUMED Tutorials: A collaborative, community-driven learning ecosystem.40035582 · Tribello, Gareth A, Bonomi, Massimiliano, Bussi, Giovanni et al.2025 · 35 citationsThe Journal of chemical physics. 2025;162(9)
CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism2502.08348v2 · Samuel G. H. Brookes, Venkat Kapil, Angelos Michaelides et al.2025 · 0 citationsarXiv
Introduction to machine learning potentials for atomistic simulations.39577092 · Thiemann, Fabian L, O'Neill, Niamh, Kapil, Venkat et al.2024 · 35 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2024;37(7)
Crumbling crystals: on the dissolution mechanism of NaCl in water.39417378 · O'Neill, Niamh, Schran, Christoph, Cox, Stephen J et al.2026 · 19 citationsPhysical chemistry chemical physics : PCCP. 2024;26(42):26933-26942
Theoretical infrared spectroscopy of protonated methane isotopologues.39171731 · Beckmann, Richard, Schran, Christoph, Brieuc, Fabien et al.2024 · 5 citationsPhysical chemistry chemical physics : PCCP. 2024;26(35):22846-22852
The wetting of H2O by CO2.39193944 · Brookes, Samuel G H, Kapil, Venkat, Schran, Christoph et al.2024 · 8 citationsThe Journal of chemical physics. 2024;161(8)
Quasi-one-dimensional hydrogen bonding in nanoconfined ice.39181894 · Ravindra, Pavan, Advincula, Xavier R, Schran, Christoph et al.2024 · 27 citationsNature communications. 2024;15(1):7301
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water.38820256 · O'Neill, Niamh, Shi, Benjamin X, Fong, Kara et al.2026 · 42 citationsThe journal of physical chemistry letters. 2024;15(23):6081-6091
The Interplay of Solvation and Polarization Effects on Ion Pairing in Nanoconfined Electrolytes.38592099 · Fong, Kara D, Sumić, Barbara, O'Neill, Niamh et al.2024 · 48 citationsNano letters. 2024
Origin of dielectric polarization suppression in confined water from first principles.38179530 · Dufils, T, Schran, C, Chen, J et al.2024 · 58 citationsChemical science. 2024;15(2):516-527
Quantum Nuclear Delocalization and its Rovibrational Fingerprints.37561837 · Simkó, Irén, Schran, Christoph, Brieuc, Fabien et al.2023 · 12 citationsAngewandte Chemie (International ed. in English). 2023;62(41):e202306744
Onset of Rotational Decoupling for a Molecular Ion Solvated in Helium: From Tags to Rings and Shells.36898117 · Davies, Julia A, Schran, Christoph, Brieuc, Fabien et al.2023 · 10 citationsPhysical review letters. 2023;130(8):083001
Understanding the anomalously low dielectric constant of confined water: an ab initio study2211.14035v1 · Thomas Dufils, Christoph Schran, Ji Chen et al.2022 · 5 citationsarXiv
The first-principles phase diagram of monolayer nanoconfined water.36104556 · Kapil, Venkat, Schran, Christoph, Zen, Andrea et al.2022 · 271 citationsNature. 2022;609(7927):512-516
State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak.36320484 · Larsson, Henrik R, Schröder, Markus, Beckmann, Richard et al.2024 · 26 citationsChemical science. 2022;13(37):11119-11125
Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representations.35998360 · Beckmann, Richard, Brieuc, Fabien, Schran, Christoph et al.2022 · 41 citationsJournal of chemical theory and computation. 2022;18(9):5492-5501
Neural network interaction potentials for para-hydrogen with flexible molecules.35987576 · DuránCaballero, Laura, Schran, Christoph, Brieuc, Fabien et al.2022 · 5 citationsThe Journal of chemical physics. 2022;157(7):074302
Tracking single adatoms in liquid in a transmission electron microscope.35896149 · Clark, Nick, Kelly, Daniel J, Zhou, Mingwei et al.2022 · 93 citationsNature. 2022;609(7929):942-947
Water Flow in Single-Wall Nanotubes: Oxygen Makes It Slip, Hydrogen Makes It Stick.35726839 · Thiemann, Fabian L, Schran, Christoph, Rowe, Patrick et al.2022 · 91 citationsACS nano. 2022;16(7):10775-10782
Tracking single atoms in a liquid environment2203.04906v2 · Nicholas Clark, Daniel J. Kelly, Mingwei Zhou et al.2022 · 1 citationarXiv
Machine learning potentials for complex aqueous systems made simple.34518232 · Schran, Christoph, Thiemann, Fabian L, Rowe, Patrick et al.2021 · 225 citationsProceedings of the National Academy of Sciences of the United States of America. 2021;118(38)
Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer.33557570 · Schran, Christoph, Brieuc, Fabien, Marx, Dominik2021 · 34 citationsThe Journal of chemical physics. 2021;154(5):051101
Manifestations of Local Supersolidity of He around a Charged Molecular Impurity2011.07930v3 · Fabien Brieuc, Christoph Schran, Dominik Marx2020 · 2 citationsarXiv
Deciphering High-Order Structural Correlations within Fluxional Molecules from Classical and Quantum Configurational Entropy.32960590 · Topolnicki, Rafał, Brieuc, Fabien, Schran, Christoph et al.2020 · 8 citationsJournal of chemical theory and computation. 2020;16(11):6785-6794
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