@article{UBHD-69330205, author={Anelli, Andrea and Dietrich, Hanno and Ectors, Philipp and Stowasser, Frank and Bereau, Tristan and Neumann, Marcus and Ende, Joost van den}, title={Robust and efficient reranking in crystal structure prediction}, subtitle={a data driven method for real-life molecules}, year={2024}, pages={5845-5849}, language={eng}, issn={1466-8033}, volume={26}, number={41}, note={Gesehen am 10.04.2025}, journal={CrystEngComm}, doi={10.1039/D4CE00752B}, } @article{UBHD-69313247, author={Bauer, Stefan and Benner, Peter and Bereau, Tristan and Blum, Volker and Boley, Mario and Carbogno, Christian and Catlow, C Richard A and Dehm, Gerhard and Eibl, Sebastian and Ernstorfer, Ralph and Fekete, Ádám and Foppa, Lucas and Fratzl, Peter and Freysoldt, Christoph and Gault, Baptiste and Ghiringhelli, Luca M and Giri, Sajal K and Gladyshev, Anton and Goyal, Pawan and Hattrick-Simpers, Jason and Kabalan, Lara and Karpov, Petr and Khorrami, Mohammad S and Koch, Christoph T. and Kokott, Sebastian and Kosch, Thomas and Kowalec, Igor and Kremer, Kurt and Leitherer, Andreas and Li, Yue and Liebscher, Christian H and Logsdail, Andrew J and Lu, Zhongwei and Luong, Felix and Marek, Andreas and Merz, Florian and Mianroodi, Jaber R and Neugebauer, J{\"o}rg and Pei, Zongrui and Purcell, Thomas A R and Raabe, Dierk and Rampp, Markus and Rossi, Mariana and Rost, Jan-Michael and Saal, James and Saalmann, Ulf and Sasidhar, Kasturi Narasimha and Saxena, Alaukik and Sbailò, Luigi and Scheidgen, Markus and Schloz, Marcel and Schmidt, Daniel F and Teshuva, Simon and Trunschke, Annette and Wei, Ye and Weikum, Gerhard and Xian, R Patrick and Yao, Yi and Yin, Junqi and Zhao, Meng and Scheffler, Matthias}, title={Roadmap on data-centric materials science}, year={2024}, pages={1-91}, language={eng}, issn={1361-651X}, volume={32}, note={Gesehen am 27.02.2025}, journal={Modelling and simulation in materials science and engineering}, doi={10.1088/1361-651X/ad4d0d}, } @article{UBHD-69355371, author={Bereau, Tristan and Walter, Luis J. and Rudzinski, Joseph}, title={Martignac}, subtitle={computational workflows for reproducible, traceable, and composable coarse-grained Martini simulations}, year={2024}, pages={9413-9423}, language={eng}, issn={1549-960X}, volume={64}, number={24}, note={Gesehen am 11.06.2025}, journal={Journal of chemical information and modeling}, doi={10.1021/acs.jcim.4c01754}, } @article{UBHD-69197782, author={Kaygisiz, K{\"u}bra and Rauch-Wirth, Lena and Dutta, Arghya and Yu, Xiaoqing and Nagata, Yuki and Bereau, Tristan and M{\"u}nch, Jan and Synatschke, Christopher V. and Weil, Tanja}, title={Data-mining unveils structure-property-activity correlation of viral infectivity enhancing self-assembling peptides}, year={2023}, pages={1-17}, language={eng}, issn={2041-1723}, volume={14}, number={Artikel-ID 5121}, note={Gesehen am 05.04.2024}, journal={Nature Communications}, doi={10.1038/s41467-023-40663-6}, } @article{UBHD-68664887, author={Liu, Chan and Brandenburg, Jan Gerit and Valsson, Omar and Kremer, Kurt and Bereau, Tristan}, title={Free-energy landscape of polymer-crystal polymorphism}, year={2020}, pages={9683-9692}, language={eng}, issn={1744-6848}, volume={16}, number={42}, note={Gesehen am 24.11.2020}, journal={Soft matter}, doi={10.1039/D0SM01342K}, } @article{UBHD-69346944, author={Máté, Bálint and Fleuret, François and Bereau, Tristan}, title={Neural thermodynamic integration}, subtitle={free energies from energy-based diffusion models}, year={2024}, pages={11395-11404}, language={eng}, issn={1948-7185}, volume={15}, number={45}, note={Online ver{\"o}ffentlicht: 6. November 2024 ; Gesehen am 21.05.2025}, journal={The journal of physical chemistry letters}, doi={10.1021/acs.jpclett.4c01958}, }