Christoph Dellago
- T<scp>RANSITION</scp>P<scp>ATH</scp>S<scp>AMPLING</scp>: Throwing Ropes Over Rough Mountain Passes, in the Dark
2002/07/28 by Peter G. Bolhuis, David Chandler, Christoph Dellago +1 · 37 citations
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies #Theoretical and Computational Physics
- Atomistic potential descriptors and structures of water and silicon phases
2024/05/02 by Lukáš Kývala, Kývala, Lukáš, Pablo Montero de Hijes +3 · 4 citations
Computer Science · Materials Science · Chemistry · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Crystallography and molecular interactions
- Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange
2023/02/17 by Sebastian Falkner, Falkner, Sebastian, Alessandro Coretti +3 · 2 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Spectroscopy and Quantum Chemical Studies #Statistical Mechanics (cond-mat.stat-mech)
- Machine learning potentials for redox chemistry in solution
2024/10/04 by Emir Kocer, Kocer, Emir, Redouan El Haouari +5 · 1 voice · 2 citations
#physics.chem-ph
- Density isobar of water and melting temperature of ice: Assessing common density functionals
2024/10/03 by Pablo Montero de Hijes, Christoph Dellago, Ryosuke Jinnouchi +1 · 1 voice · 2 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Machine Learning in Materials Science #Quantum, superfluid, helium dynamics #nanoparticles nucleation surface interactions
- Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
2024/08/21 by Salvatore Romano, Romano, Salvatore, Pablo Montero de Hijes +9 · 2 citations
Computer Science · Earth and Planetary Sciences · Environmental Science · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Geophysical and Geoelectrical Methods #Hydrological Forecasting Using AI #Materials Science (cond-mat.mtrl-sci) #Neural Networks and Applications
- Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential
2025/02/13 by Salvatore Romano, Pablo Montero de Hijes, Matthias Meier +3 · 1 voice · 2 citations
Earth and Planetary Sciences · Engineering · Materials Science · #Geophysical and Geoelectrical Methods #Hydrocarbon exploration and reservoir analysis #Machine Learning in Materials Science
- Comparing machine learning potentials for water: Kernel-based regression and Behler-Parrinello neural networks
2023/12/23 by Pablo Montero de Hijes, de Hijes, Pablo Montero, Christoph Dellago +7 · 1 citation
Computer Science · Engineering · Materials Science · #Computational Drug Discovery Methods #FOS: Physical sciences #Machine Learning in Materials Science #Phase Equilibria and Thermodynamics #Soft Condensed Matter (cond-mat.soft)
- Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations
2024/10/16 by Salvatore Romano, Romano, Salvatore, Harsharan Kaur +13 · 1 citation
Earth and Planetary Sciences · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Geophysical and Geoelectrical Methods #Materials Science (cond-mat.mtrl-sci) #NMR spectroscopy and applications