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The last 5 uploaded publications
Highly accurate real-space electron densities with neural networks
Lixue Cheng, P. Bernát Szabó, Zeno Schätzle, Derk P. Kooi, Jonas Köhler, Klaas J. H. Giesbertz, Frank Noé, Jan Hermann, Paola Gori‐Giorgi, Adam Foster (2025). Highly accurate real-space electron densities with neural networks. , 162(3), DOI: https://doi.org/10.1063/5.0236919.
Article304 days agoHighly Accurate Real-space Electron Densities with Neural Networks
Lixue Cheng, P. Bernát Szabó, Zeno Schätzle, Derk P. Kooi, Jonas Köhler, Klaas J. H. Giesbertz, Frank Noé, Jan Hermann, Paola Gori‐Giorgi, Adam Foster (2024). Highly Accurate Real-space Electron Densities with Neural Networks. , DOI: https://doi.org/10.48550/arxiv.2409.01306.
Preprint304 days agoAccurate and scalable exchange-correlation with deep learning
Giulia Luise, Chin‐Wei Huang, Thijs Vogels, Derk P. Kooi, Sebastian Ehlert, Stephanie Lanius, Klaas J. H. Giesbertz, Amir Karton, Deniz Gunceler, Megan Stanley, Wessel P. Bruinsma, Lin Huang, Xinran Wei, José I. Torres, Abylay Katbashev, Rodrigo Chavez Zavaleta, Bálint Máté, Sékou-Oumar Kaba, Roberto Sordillo, Y Z Chen, David B. Williams‐Young, Christopher Bishop, Jan Hermann, Rianne van den Berg, Paola Gori‐Giorgi (2025). Accurate and scalable exchange-correlation with deep learning. , DOI: https://doi.org/10.48550/arxiv.2506.14665.
Preprint103 days agoAccurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
Stephanie Lanius, Marwin Segler, Derk P. Kooi, Kenji Takeda, Chin‐Wei Huang, Giulia Luise, Rianne van den Berg, Paola Gori‐Giorgi, Amir Karton, Sebastian Ehlert, Jan Hermann, Thijs Vogels, Victor García Satorras (2025). Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space. , DOI: https://doi.org/10.48550/arxiv.2506.14492.
Preprint103 days agoNew density-functional approximations and beyond: general discussion
Jan Gerit Brandenburg, Kieron Burke, Antonio C. Cancio, Jannis Erhard, Emmanuel Fromager, Abhisek Ghosal, Nikitas I. Gidopoulos, Paola Gori‐Giorgi, Trygve Helgaker, B. Hourahine, Christoph R. Jacob, Derk P. Kooi, Neepa T. Maitra, Manasi R. Mulay, Katarzyna Pernal, Aurora Pribram−Jones, Lucia Reining, Pina Romaniello, Matthew R. Ryder, Andreas Savin, Chris‐Kriton Skylaris, Andrew M. Teale, David J. Tozer, Donald G Truhlar, Weitao Yang (2020). New density-functional approximations and beyond: general discussion. , 224(0), DOI: https://doi.org/10.1039/d0fd90023k.
Article39 days ago