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The last 5 uploaded publications
Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks
Pablo Montero de Hijes, Christoph Dellago, Ryosuke Jinnouchi, Bernhard Schmiedmayer, Kresse Georg (2024). Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks. The Journal of Chemical Physics, 160(11), DOI: 10.1063/5.0197105.
Article422 days agoDensity isobar of water and melting temperature of ice: Assessing common density functionals
Pablo Montero de Hijes, Christoph Dellago, Ryosuke Jinnouchi, Kresse Georg (2024). Density isobar of water and melting temperature of ice: Assessing common density functionals. The Journal of Chemical Physics, 161(13), DOI: 10.1063/5.0227514.
Article405 days agoStructure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential
Salvatore Romano, Pablo Montero de Hijes, Matthias Meier, Kresse Georg, Cesare Franchini, Christoph Dellago (2025). Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential. Journal of Chemical Theory and Computation, DOI: 10.1021/acs.jctc.4c01507.
Article405 days agoDensity Isobar of Water and Melting Temperature of Ice: Assessing Common Density Functionals
Pablo Montero de Hijes, Christoph Dellago, Ryosuke Jinnouchi, Kresse Georg (2024). Density Isobar of Water and Melting Temperature of Ice: Assessing Common Density Functionals. , DOI: 10.26434/chemrxiv-2024-42pfg.
Preprint405 days agoStructure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
Salvatore Romano, Pablo Montero de Hijes, Matthias Meier, Kresse Georg, Cesare Franchini, Christoph Dellago (2024). Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential. arXiv (Cornell University), DOI: 10.48550/arxiv.2408.11538.
Preprint405 days ago