Christoph Schran
- A foundation model for atomistic materials chemistry
2023/12/29 by Ilyes Batatia, Philipp Benner, Batatia, Ilyes +182 · 5 voices · 183 citations
Decision Sciences · Materials Science · Physics and Astronomy · #physics.chem-ph #cond-mat.mtrl-sci
- Introduction to machine learning potentials for atomistic simulations
2024/10/01 by Fabian L. Thiemann, Thiemann, Fabian L., Niamh O’Neill +7 · 11 citations
Materials Science · Engineering · #Machine Learning in Materials Science #Ion-surface interactions and analysis
- PLUMED Tutorials: a collaborative, community-driven learning ecosystem
2024/11/29 by Gareth A. Tribello, Massimiliano Bonomi, Tribello, Gareth A. +124 · 1 voice · 8 citations
Computer Science · Decision Sciences · Engineering · Psychology · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Innovative Teaching and Learning Methods #Open Education and E-Learning #Physics Education (physics.ed-ph)
- Protons accumulate at the graphene-water interface
2024/08/08 by Xavier R. Advincula, Advincula, Xavier R., Kara D. Fong +5 · 6 citations
Engineering · #Electrohydrodynamics and Fluid Dynamics
- Crumbling Crystals: On the Dissolution Mechanism of NaCl in Water
2022/11/08 by Niamh O’Neill, O'Neill, Niamh, Christoph Schran +5 · 2 citations
Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Material Dynamics and Properties #Spectroscopy and Quantum Chemical Studies #Statistical Mechanics (cond-mat.stat-mech) #Theoretical and Computational Physics
- Understanding the anomalously low dielectric constant of confined water: an ab initio study
2022/11/25 by Thomas Dufils, Christoph Schran, Dufils, Thomas +9 · 1 citation
Chemistry · Earth and Planetary Sciences · Engineering · #Chemical Physics (physics.chem-ph) #Electrostatics and Colloid Interactions #FOS: Physical sciences #Geophysical and Geoelectrical Methods #Nanopore and Nanochannel Transport Studies
- Protons Accumulate at the Graphene–Water Interface
2025/04/28 by Xavier R. Advincula, Kara D. Fong, Angelos Michaelides +1 · 1 voice · 4 citations
Chemistry · Engineering · Physics and Astronomy · #Electrochemical Analysis and Applications #Nanopore and Nanochannel Transport Studies #Spectroscopy and Quantum Chemical Studies
- Rem3Di: Learning smooth, chiral 3D molecular descriptors from atomistic foundation models
2026/07/22 by Steffen Wedig, Felix Burton, Rokas Elijošius +2 · 1 voice
Physics and Astronomy · #physics.chem-ph #physics.atm-clus #physics.comp-ph
- How reactive is water at the nanoscale and how to control it?
2025/08/18 by Xavier R. Advincula, Yair Litman, Advincula, Xavier R. +9 · 4 voices · 3 citations
Physics and Astronomy · #physics.chem-ph #cond-mat.mes-hall
- The CP2K Program Package Made Simple
2025/08/21 by Marcella Iannuzzi, Jan Wilhelm, Iannuzzi, Marcella +58 · 1 voice · 3 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Computational Physics (physics.comp-ph) #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Material Dynamics and Properties #Materials Science (cond-mat.mtrl-sci) #Quantum, superfluid, helium dynamics #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech) #cond-mat.dis-nn #cond-mat.mtrl-sci #cond-mat.soft #cond-mat.stat-mech #physics.comp-ph
- Multi-head committees enable direct uncertainty prediction for atomistic foundation models
2025/08/13 by Hubert Beck, Beck, Hubert, Pavol Simko +7 · 2 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · Computer Science · #Machine Learning in Materials Science #Advanced Electron Microscopy Techniques and Applications #Machine Learning and Algorithms
- CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
2025/02/12 by Samuel G. H. Brookes, Brookes, Samuel G. H., Venkat Kapil +5 · 2 citations
Earth and Planetary Sciences · Environmental Science · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Methane Hydrates and Related Phenomena #Ocean Acidification Effects and Responses #nanoparticles nucleation surface interactions
- CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
2026/07/24 by Jan Wilhelm, Anna Hehn, Anna-Sophia Hehn +40
Physics and Astronomy · #cond-mat.dis-nn #cond-mat.mtrl-sci #cond-mat.stat-mech #physics.chem-ph #physics.comp-ph