[{"corr_author":"1","OA_place":"repository","article_number":"2306.02718","_id":"18294","author":[{"last_name":"Glas","id":"d6423cba-dc74-11ea-a0a7-ee61689ff5fb","full_name":"Glas, Jakob","first_name":"Jakob"}],"abstract":[{"lang":"eng","text":"Using a two-dimensional version of the delta method, we establish an asymptotic formula for the number of rational points of bounded height on non-singular complete intersections of cubic and quadric hypersurfaces of dimension at least 23 over Fq(t), provided cha(Fq)>3. Under the same hypotheses, we also verify weak approximation."}],"year":"2023","main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2306.02718"}],"external_id":{"arxiv":["2306.02718"]},"date_updated":"2026-07-29T10:41:28Z","status":"public","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"day":"05","date_published":"2023-06-05T00:00:00Z","das_tickbox":"0","publication":"arXiv","department":[{"_id":"TiBr"}],"title":"Complete intersections of cubic and quadric hypersurfaces over Fq(t)","month":"06","supplementarymaterial":"no","language":[{"iso":"eng"}],"related_material":{"record":[{"relation":"dissertation_contains","status":"public","id":"18132"}]},"oa_version":"Preprint","oa":1,"article_processing_charge":"No","citation":{"ama":"Glas J. Complete intersections of cubic and quadric hypersurfaces over Fq(t). <i>arXiv</i>. doi:<a href=\"https://doi.org/10.48550/arXiv.2306.02718\">10.48550/arXiv.2306.02718</a>","short":"J. Glas, ArXiv (n.d.).","ista":"Glas J. Complete intersections of cubic and quadric hypersurfaces over Fq(t). arXiv, 2306.02718.","apa":"Glas, J. (n.d.). Complete intersections of cubic and quadric hypersurfaces over Fq(t). <i>arXiv</i>. <a href=\"https://doi.org/10.48550/arXiv.2306.02718\">https://doi.org/10.48550/arXiv.2306.02718</a>","ieee":"J. Glas, “Complete intersections of cubic and quadric hypersurfaces over Fq(t),” <i>arXiv</i>. .","mla":"Glas, Jakob. “Complete Intersections of Cubic and Quadric Hypersurfaces over Fq(T).” <i>ArXiv</i>, 2306.02718, doi:<a href=\"https://doi.org/10.48550/arXiv.2306.02718\">10.48550/arXiv.2306.02718</a>.","chicago":"Glas, Jakob. “Complete Intersections of Cubic and Quadric Hypersurfaces over Fq(T).” <i>ArXiv</i>, n.d. <a href=\"https://doi.org/10.48550/arXiv.2306.02718\">https://doi.org/10.48550/arXiv.2306.02718</a>."},"publication_status":"draft","arxiv":1,"type":"preprint","doi":"10.48550/arXiv.2306.02718","date_created":"2024-10-10T13:08:05Z","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","researchdata_availability":"no"},{"publication_identifier":{"issn":["1662-5110"]},"pmid":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","type":"journal_article","volume":17,"scopus_import":"1","article_type":"original","date_created":"2023-05-28T22:01:04Z","doi":"10.3389/fncir.2023.1146449","project":[{"_id":"ebb66355-77a9-11ec-83b8-b8ac210a4dae","name":"Development and Evolution of Tetrapod Motor Circuits","grant_number":"101041551"}],"isi":1,"citation":{"ieee":"A. C. Wilson and L. B. Sweeney, “Spinal cords: Symphonies of interneurons across species,” <i>Frontiers in Neural Circuits</i>, vol. 17. Frontiers, 2023.","apa":"Wilson, A. C., &#38; Sweeney, L. B. (2023). Spinal cords: Symphonies of interneurons across species. <i>Frontiers in Neural Circuits</i>. Frontiers. <a href=\"https://doi.org/10.3389/fncir.2023.1146449\">https://doi.org/10.3389/fncir.2023.1146449</a>","ista":"Wilson AC, Sweeney LB. 2023. Spinal cords: Symphonies of interneurons across species. Frontiers in Neural Circuits. 17, 1146449.","chicago":"Wilson, Alexia C, and Lora B. Sweeney. “Spinal Cords: Symphonies of Interneurons across Species.” <i>Frontiers in Neural Circuits</i>. Frontiers, 2023. <a href=\"https://doi.org/10.3389/fncir.2023.1146449\">https://doi.org/10.3389/fncir.2023.1146449</a>.","mla":"Wilson, Alexia C., and Lora B. Sweeney. “Spinal Cords: Symphonies of Interneurons across Species.” <i>Frontiers in Neural Circuits</i>, vol. 17, 1146449, Frontiers, 2023, doi:<a href=\"https://doi.org/10.3389/fncir.2023.1146449\">10.3389/fncir.2023.1146449</a>.","ama":"Wilson AC, Sweeney LB. Spinal cords: Symphonies of interneurons across species. <i>Frontiers in Neural Circuits</i>. 2023;17. doi:<a href=\"https://doi.org/10.3389/fncir.2023.1146449\">10.3389/fncir.2023.1146449</a>","short":"A.C. Wilson, L.B. Sweeney, Frontiers in Neural Circuits 17 (2023)."},"article_processing_charge":"Yes","quality_controlled":"1","publication_status":"published","language":[{"iso":"eng"}],"title":"Spinal cords: Symphonies of interneurons across species","month":"04","oa_version":"Published Version","oa":1,"related_material":{"record":[{"relation":"dissertation_contains","status":"public","id":"20735"}]},"has_accepted_license":"1","publication":"Frontiers in Neural Circuits","department":[{"_id":"LoSw"}],"status":"public","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"ddc":["570"],"date_updated":"2026-07-29T12:55:11Z","external_id":{"isi":["000984606200001"],"pmid":["37180760"]},"date_published":"2023-04-26T00:00:00Z","day":"26","intvolume":"        17","author":[{"full_name":"Wilson, Alexia C","first_name":"Alexia C","last_name":"Wilson","orcid":"0000-0001-6191-1367","id":"5230e794-15b2-11ec-abd3-e2d5335ebd1d"},{"orcid":"0000-0001-9242-5601","id":"56BE8254-C4F0-11E9-8E45-0B23E6697425","last_name":"Sweeney","full_name":"Sweeney, Lora Beatrice Jaeger","first_name":"Lora Beatrice Jaeger"}],"abstract":[{"lang":"eng","text":"Vertebrate movement is orchestrated by spinal inter- and motor neurons that, together with sensory and cognitive input, produce dynamic motor behaviors. These behaviors vary from the simple undulatory swimming of fish and larval aquatic species to the highly coordinated running, reaching and grasping of mice, humans and other mammals. This variation raises the fundamental question of how spinal circuits have changed in register with motor behavior. In simple, undulatory fish, exemplified by the lamprey, two broad classes of interneurons shape motor neuron output: ipsilateral-projecting excitatory neurons, and commissural-projecting inhibitory neurons. An additional class of ipsilateral inhibitory neurons is required to generate escape swim behavior in larval zebrafish and tadpoles. In limbed vertebrates, a more complex spinal neuron composition is observed. In this review, we provide evidence that movement elaboration correlates with an increase and specialization of these three basic interneuron types into molecularly, anatomically, and functionally distinct subpopulations. We summarize recent work linking neuron types to movement-pattern generation across fish, amphibians, reptiles, birds and mammals."}],"publisher":"Frontiers","file_date_updated":"2024-01-03T13:33:21Z","year":"2023","file":[{"file_size":6667157,"date_updated":"2024-01-03T13:33:21Z","content_type":"application/pdf","access_level":"open_access","file_id":"14729","date_created":"2024-01-03T13:33:21Z","creator":"dernst","checksum":"7efd06de284a28e91e97127611a9c3fd","file_name":"2023_FrontiersNeuralCircuits_Wilson.pdf","relation":"main_file","success":1}],"acknowledgement":"This work was supported by the ERC Starting grant, ERC-2021-STG #101041551.","corr_author":"1","_id":"13097","article_number":"1146449"},{"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","publication_identifier":{"isbn":["9783959772846"],"eissn":["1868-8969"]},"type":"conference","arxiv":1,"volume":268,"scopus_import":"1","date_created":"2023-06-05T07:29:05Z","doi":"10.4230/LIPIcs.ITP.2023.15","citation":{"chicago":"Dvorak, Martin, and Jasmin Blanchette. “Closure Properties of General Grammars - Formally Verified.” In <i>14th International Conference on Interactive Theorem Proving</i>, Vol. 268. Schloss Dagstuhl - Leibniz-Zentrum für Informatik, 2023. <a href=\"https://doi.org/10.4230/LIPIcs.ITP.2023.15\">https://doi.org/10.4230/LIPIcs.ITP.2023.15</a>.","mla":"Dvorak, Martin, and Jasmin Blanchette. “Closure Properties of General Grammars - Formally Verified.” <i>14th International Conference on Interactive Theorem Proving</i>, vol. 268, 15, Schloss Dagstuhl - Leibniz-Zentrum für Informatik, 2023, doi:<a href=\"https://doi.org/10.4230/LIPIcs.ITP.2023.15\">10.4230/LIPIcs.ITP.2023.15</a>.","apa":"Dvorak, M., &#38; Blanchette, J. (2023). Closure properties of general grammars - formally verified. In <i>14th International Conference on Interactive Theorem Proving</i> (Vol. 268). Bialystok, Poland: Schloss Dagstuhl - Leibniz-Zentrum für Informatik. <a href=\"https://doi.org/10.4230/LIPIcs.ITP.2023.15\">https://doi.org/10.4230/LIPIcs.ITP.2023.15</a>","ieee":"M. Dvorak and J. Blanchette, “Closure properties of general grammars - formally verified,” in <i>14th International Conference on Interactive Theorem Proving</i>, Bialystok, Poland, 2023, vol. 268.","ista":"Dvorak M, Blanchette J. 2023. Closure properties of general grammars - formally verified. 14th International Conference on Interactive Theorem Proving. ITP: Interactive Theorem Proving, LIPIcs, vol. 268, 15.","short":"M. Dvorak, J. Blanchette, in:, 14th International Conference on Interactive Theorem Proving, Schloss Dagstuhl - Leibniz-Zentrum für Informatik, 2023.","ama":"Dvorak M, Blanchette J. Closure properties of general grammars - formally verified. In: <i>14th International Conference on Interactive Theorem Proving</i>. Vol 268. Schloss Dagstuhl - Leibniz-Zentrum für Informatik; 2023. doi:<a href=\"https://doi.org/10.4230/LIPIcs.ITP.2023.15\">10.4230/LIPIcs.ITP.2023.15</a>"},"isi":1,"article_processing_charge":"No","quality_controlled":"1","publication_status":"published","language":[{"iso":"eng"}],"title":"Closure properties of general grammars - formally verified","month":"07","oa_version":"Published Version","oa":1,"related_material":{"link":[{"relation":"software","url":"https://github.com/madvorak/grammars/tree/publish"}],"record":[{"relation":"dissertation_contains","id":"21393","status":"public"}]},"alternative_title":["LIPIcs"],"has_accepted_license":"1","department":[{"_id":"GradSch"},{"_id":"VlKo"}],"publication":"14th International Conference on Interactive Theorem Proving","conference":{"end_date":"2023-08-04","location":"Bialystok, Poland","start_date":"2023-07-31","name":"ITP: Interactive Theorem Proving"},"tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"status":"public","ddc":["000"],"external_id":{"isi":["001515590500015"],"arxiv":["2302.06420"]},"date_updated":"2026-07-29T12:56:51Z","date_published":"2023-07-27T00:00:00Z","intvolume":"       268","day":"27","author":[{"orcid":"0000-0001-5293-214X","id":"40ED02A8-C8B4-11E9-A9C0-453BE6697425","last_name":"Dvorak","full_name":"Dvorak, Martin","first_name":"Martin"},{"last_name":"Blanchette","first_name":"Jasmin","full_name":"Blanchette, Jasmin"}],"abstract":[{"lang":"eng","text":"We formalized general (i.e., type-0) grammars using the Lean 3 proof assistant. We defined basic notions of rewrite rules and of words derived by a grammar, and used grammars to show closure of the class of type-0 languages under four operations: union, reversal, concatenation, and the Kleene star. The literature mostly focuses on Turing machine arguments, which are possibly more difficult to formalize. For the Kleene star, we could not follow the literature and came up with our own grammar-based construction."}],"publisher":"Schloss Dagstuhl - Leibniz-Zentrum für Informatik","file_date_updated":"2023-08-07T11:55:43Z","year":"2023","acknowledgement":"Jasmin Blanchette: This research has received funding from the Netherlands Organization\r\nfor Scientific Research (NWO) under the Vidi program (project No. 016.Vidi.189.037, Lean Forward).\r\n__\r\nWe thank Vladimir Kolmogorov for making this collaboration possible. We\r\nthank Václav Končický for discussing ideas about the Kleene star construction. We thank Patrick Johnson, Floris van Doorn, and Damiano Testa for their small yet very valuable contributions to our code. We thank Eric Wieser for simplifying one of our proofs. We thank Mark Summerfield for suggesting textual improvements. We thank the anonymous reviewers for very helpful comments. Finally, we thank the Lean community for helping us with various technical issues and answering many questions. ","file":[{"file_name":"2023_LIPIcS_Dvorak.pdf","relation":"main_file","success":1,"file_size":715976,"date_updated":"2023-08-07T11:55:43Z","content_type":"application/pdf","access_level":"open_access","file_id":"13982","date_created":"2023-08-07T11:55:43Z","creator":"dernst","checksum":"773a0197f05b67feaa6cb1e17ec3642d"}],"corr_author":"1","_id":"13120","article_number":"15"},{"date_published":"2023-07-26T00:00:00Z","day":"26","intvolume":"        42","ddc":["006"],"tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"status":"public","external_id":{"isi":["001044671300108"]},"date_updated":"2026-07-29T13:03:30Z","conference":{"end_date":"2023-08-10","location":"Los Angeles, CA, United States","start_date":"2023-08-06","name":"SIGGRAPH: Computer Graphics and Interactive Techniques Conference"},"publication":"Transactions on Graphics","department":[{"_id":"GradSch"},{"_id":"BeBi"}],"_id":"13049","article_number":"142","file":[{"file_name":"2023_ACMToG_Freire.pdf","relation":"main_file","success":1,"date_updated":"2023-06-19T11:02:23Z","file_size":78940724,"access_level":"open_access","content_type":"application/pdf","file_id":"13156","checksum":"a0b0ba3b36f43a94388e8824613d812a","creator":"dernst","date_created":"2023-06-19T11:02:23Z"},{"checksum":"b9206bbb67af82df49b7e7cdbde3410c","creator":"dernst","date_created":"2023-06-20T12:20:51Z","file_id":"13157","access_level":"open_access","content_type":"application/pdf","file_size":34345905,"date_updated":"2023-06-20T12:20:51Z","success":1,"relation":"main_file","file_name":"2023_ACMToG_SuppMaterial_Freire.pdf"}],"acknowledgement":"We thank the reviewers for the valuable feedback. We also thank the Miba Machine Shop at ISTA, PCBWay, and PragoBoard for helping us with fabrication and assembly. This project was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (Grant Agreement No. 715767 – MATERIALIZABLE).","corr_author":"1","file_date_updated":"2023-06-20T12:20:51Z","year":"2023","abstract":[{"lang":"eng","text":"We propose a computational design approach for covering a surface with individually addressable RGB LEDs, effectively forming a low-resolution surface screen. To achieve a low-cost and scalable approach, we propose creating designs from flat PCB panels bent in-place along the surface of a 3D printed core. Working with standard rigid PCBs enables the use of\r\nestablished PCB manufacturing services, allowing the fabrication of designs with several hundred LEDs. \r\nOur approach optimizes the PCB geometry for folding, and then jointly optimizes the LED packing, circuit and routing, solving a challenging layout problem under strict manufacturing requirements. Unlike paper, PCBs cannot bend beyond a certain point without breaking. Therefore, we introduce parametric cut patterns acting as hinges, designed to allow bending while remaining compact. To tackle the joint optimization of placement, circuit and routing, we propose a specialized algorithm that splits the global problem into one sub-problem per triangle, which is then individually solved.\r\nOur technique generates PCB blueprints in a completely automated way. After being fabricated by a PCB manufacturing service, the boards are bent and glued by the user onto the 3D printed support. We demonstrate our technique on a range of physical models and virtual examples, creating intricate surface light patterns from hundreds of LEDs."}],"author":[{"last_name":"Freire","full_name":"Freire, Marco","first_name":"Marco"},{"full_name":"Bhargava, Manas","first_name":"Manas","last_name":"Bhargava","orcid":"0009-0007-6138-6890","id":"FF8FA64C-AA6A-11E9-99AD-50D4E5697425"},{"first_name":"Camille","full_name":"Schreck, Camille","id":"2B14B676-F248-11E8-B48F-1D18A9856A87","last_name":"Schreck"},{"last_name":"Hugron","full_name":"Hugron, Pierre-Alexandre","first_name":"Pierre-Alexandre"},{"first_name":"Bernd","full_name":"Bickel, Bernd","id":"49876194-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0001-6511-9385","last_name":"Bickel"},{"first_name":"Sylvain","full_name":"Lefebvre, Sylvain","last_name":"Lefebvre"}],"publisher":"Association for Computing Machinery","keyword":["PCB design and layout","Mesh geometry models"],"date_created":"2023-05-22T08:37:04Z","doi":"10.1145/3592411","type":"journal_article","article_type":"original","scopus_import":"1","volume":42,"user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","publication_identifier":{"eissn":["1557-7368"],"issn":["0730-0301"]},"acknowledged_ssus":[{"_id":"M-Shop"}],"oa":1,"issue":"4","oa_version":"Submitted Version","has_accepted_license":"1","related_material":{"record":[{"status":"public","id":"20276","relation":"dissertation_contains"}]},"language":[{"iso":"eng"}],"month":"07","title":"PCBend: Light up your 3D shapes with foldable circuit boards","ec_funded":1,"publication_status":"published","isi":1,"citation":{"ieee":"M. Freire, M. Bhargava, C. Schreck, P.-A. Hugron, B. Bickel, and S. Lefebvre, “PCBend: Light up your 3D shapes with foldable circuit boards,” <i>Transactions on Graphics</i>, vol. 42, no. 4. Association for Computing Machinery, 2023.","apa":"Freire, M., Bhargava, M., Schreck, C., Hugron, P.-A., Bickel, B., &#38; Lefebvre, S. (2023). PCBend: Light up your 3D shapes with foldable circuit boards. <i>Transactions on Graphics</i>. Los Angeles, CA, United States: Association for Computing Machinery. <a href=\"https://doi.org/10.1145/3592411\">https://doi.org/10.1145/3592411</a>","ista":"Freire M, Bhargava M, Schreck C, Hugron P-A, Bickel B, Lefebvre S. 2023. PCBend: Light up your 3D shapes with foldable circuit boards. Transactions on Graphics. 42(4), 142.","chicago":"Freire, Marco, Manas Bhargava, Camille Schreck, Pierre-Alexandre Hugron, Bernd Bickel, and Sylvain Lefebvre. “PCBend: Light up Your 3D Shapes with Foldable Circuit Boards.” <i>Transactions on Graphics</i>. Association for Computing Machinery, 2023. <a href=\"https://doi.org/10.1145/3592411\">https://doi.org/10.1145/3592411</a>.","mla":"Freire, Marco, et al. “PCBend: Light up Your 3D Shapes with Foldable Circuit Boards.” <i>Transactions on Graphics</i>, vol. 42, no. 4, 142, Association for Computing Machinery, 2023, doi:<a href=\"https://doi.org/10.1145/3592411\">10.1145/3592411</a>.","ama":"Freire M, Bhargava M, Schreck C, Hugron P-A, Bickel B, Lefebvre S. PCBend: Light up your 3D shapes with foldable circuit boards. <i>Transactions on Graphics</i>. 2023;42(4). doi:<a href=\"https://doi.org/10.1145/3592411\">10.1145/3592411</a>","short":"M. Freire, M. Bhargava, C. Schreck, P.-A. Hugron, B. Bickel, S. Lefebvre, Transactions on Graphics 42 (2023)."},"project":[{"grant_number":"715767","call_identifier":"H2020","_id":"24F9549A-B435-11E9-9278-68D0E5697425","name":"MATERIALIZABLE: Intelligent fabrication-oriented Computational Design and Modeling"}],"quality_controlled":"1","article_processing_charge":"No"},{"article_number":"128","_id":"13317","file":[{"success":1,"relation":"main_file","file_name":"2023_JourStatPhysics_Sugimoto.pdf","date_created":"2023-07-31T07:49:31Z","creator":"dernst","checksum":"c2ef6b2aecfee1ad6d03fab620507c2c","file_id":"13325","content_type":"application/pdf","access_level":"open_access","date_updated":"2023-07-31T07:49:31Z","file_size":612755}],"acknowledgement":"LE, JH, and VR were supported by ERC Advanced Grant “RMTBeyond” No. 101020331. SS was supported by KAKENHI Grant Number JP22J14935 from the Japan Society for the Promotion of Science (JSPS) and Forefront Physics and Mathematics Program to Drive Transformation (FoPM), a World-leading Innovative Graduate Study (WINGS) Program, the University of Tokyo.\r\nOpen access funding provided by The University of Tokyo.","year":"2023","file_date_updated":"2023-07-31T07:49:31Z","publisher":"Springer Nature","abstract":[{"lang":"eng","text":"We prove the Eigenstate Thermalisation Hypothesis (ETH) for local observables in a typical translation invariant system of quantum spins with L-body interactions, where L is the number of spins. This mathematically verifies the observation first made by Santos and Rigol (Phys Rev E 82(3):031130, 2010, https://doi.org/10.1103/PhysRevE.82.031130) that the ETH may hold for systems with additional translational symmetries for a naturally restricted class of observables. We also present numerical support for the same phenomenon for Hamiltonians with local interaction."}],"author":[{"full_name":"Sugimoto, Shoki","first_name":"Shoki","last_name":"Sugimoto"},{"first_name":"Sven Joscha","full_name":"Henheik, Sven Joscha","last_name":"Henheik","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","orcid":"0000-0003-1106-327X"},{"full_name":"Riabov, Volodymyr","first_name":"Volodymyr","id":"1949f904-edfb-11eb-afb5-e2dfddabb93b","last_name":"Riabov"},{"first_name":"László","full_name":"Erdös, László","id":"4DBD5372-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0001-5366-9603","last_name":"Erdös"}],"intvolume":"       190","day":"21","date_published":"2023-07-21T00:00:00Z","date_updated":"2026-07-29T13:18:16Z","external_id":{"arxiv":["2304.04213"],"isi":["001035677200002"]},"ddc":["510","530"],"status":"public","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"publication":"Journal of Statistical Physics","department":[{"_id":"LaEr"}],"has_accepted_license":"1","related_material":{"record":[{"relation":"dissertation_contains","id":"20575","status":"public"},{"status":"public","id":"19540","relation":"dissertation_contains"}]},"oa":1,"oa_version":"Published Version","issue":"7","ec_funded":1,"month":"07","title":"Eigenstate thermalisation hypothesis for translation invariant spin systems","language":[{"iso":"eng"}],"publication_status":"published","article_processing_charge":"Yes (in subscription journal)","quality_controlled":"1","citation":{"mla":"Sugimoto, Shoki, et al. “Eigenstate Thermalisation Hypothesis for Translation Invariant Spin Systems.” <i>Journal of Statistical Physics</i>, vol. 190, no. 7, 128, Springer Nature, 2023, doi:<a href=\"https://doi.org/10.1007/s10955-023-03132-4\">10.1007/s10955-023-03132-4</a>.","chicago":"Sugimoto, Shoki, Sven Joscha Henheik, Volodymyr Riabov, and László Erdös. “Eigenstate Thermalisation Hypothesis for Translation Invariant Spin Systems.” <i>Journal of Statistical Physics</i>. Springer Nature, 2023. <a href=\"https://doi.org/10.1007/s10955-023-03132-4\">https://doi.org/10.1007/s10955-023-03132-4</a>.","ista":"Sugimoto S, Henheik SJ, Riabov V, Erdös L. 2023. Eigenstate thermalisation hypothesis for translation invariant spin systems. Journal of Statistical Physics. 190(7), 128.","ieee":"S. Sugimoto, S. J. Henheik, V. Riabov, and L. Erdös, “Eigenstate thermalisation hypothesis for translation invariant spin systems,” <i>Journal of Statistical Physics</i>, vol. 190, no. 7. Springer Nature, 2023.","apa":"Sugimoto, S., Henheik, S. J., Riabov, V., &#38; Erdös, L. (2023). Eigenstate thermalisation hypothesis for translation invariant spin systems. <i>Journal of Statistical Physics</i>. Springer Nature. <a href=\"https://doi.org/10.1007/s10955-023-03132-4\">https://doi.org/10.1007/s10955-023-03132-4</a>","short":"S. Sugimoto, S.J. Henheik, V. Riabov, L. Erdös, Journal of Statistical Physics 190 (2023).","ama":"Sugimoto S, Henheik SJ, Riabov V, Erdös L. Eigenstate thermalisation hypothesis for translation invariant spin systems. <i>Journal of Statistical Physics</i>. 2023;190(7). doi:<a href=\"https://doi.org/10.1007/s10955-023-03132-4\">10.1007/s10955-023-03132-4</a>"},"isi":1,"project":[{"name":"Random matrices beyond Wigner-Dyson-Mehta","_id":"62796744-2b32-11ec-9570-940b20777f1d","call_identifier":"H2020","grant_number":"101020331"}],"doi":"10.1007/s10955-023-03132-4","date_created":"2023-07-30T22:01:02Z","scopus_import":"1","article_type":"original","arxiv":1,"volume":190,"type":"journal_article","publication_identifier":{"eissn":["1572-9613"],"issn":["0022-4715"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87"},{"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","publication_identifier":{"eissn":["2050-5094"]},"type":"journal_article","scopus_import":"1","article_type":"original","volume":11,"arxiv":1,"date_created":"2023-09-17T22:01:09Z","doi":"10.1017/fms.2023.70","isi":1,"citation":{"short":"G. Cipolloni, L. Erdös, S.J. Henheik, O. Kolupaiev, Forum of Mathematics, Sigma 11 (2023).","ama":"Cipolloni G, Erdös L, Henheik SJ, Kolupaiev O. Gaussian fluctuations in the equipartition principle for Wigner matrices. <i>Forum of Mathematics, Sigma</i>. 2023;11. doi:<a href=\"https://doi.org/10.1017/fms.2023.70\">10.1017/fms.2023.70</a>","chicago":"Cipolloni, Giorgio, László Erdös, Sven Joscha Henheik, and Oleksii Kolupaiev. “Gaussian Fluctuations in the Equipartition Principle for Wigner Matrices.” <i>Forum of Mathematics, Sigma</i>. Cambridge University Press, 2023. <a href=\"https://doi.org/10.1017/fms.2023.70\">https://doi.org/10.1017/fms.2023.70</a>.","mla":"Cipolloni, Giorgio, et al. “Gaussian Fluctuations in the Equipartition Principle for Wigner Matrices.” <i>Forum of Mathematics, Sigma</i>, vol. 11, e74, Cambridge University Press, 2023, doi:<a href=\"https://doi.org/10.1017/fms.2023.70\">10.1017/fms.2023.70</a>.","ista":"Cipolloni G, Erdös L, Henheik SJ, Kolupaiev O. 2023. Gaussian fluctuations in the equipartition principle for Wigner matrices. Forum of Mathematics, Sigma. 11, e74.","ieee":"G. Cipolloni, L. Erdös, S. J. Henheik, and O. Kolupaiev, “Gaussian fluctuations in the equipartition principle for Wigner matrices,” <i>Forum of Mathematics, Sigma</i>, vol. 11. Cambridge University Press, 2023.","apa":"Cipolloni, G., Erdös, L., Henheik, S. J., &#38; Kolupaiev, O. (2023). Gaussian fluctuations in the equipartition principle for Wigner matrices. <i>Forum of Mathematics, Sigma</i>. Cambridge University Press. <a href=\"https://doi.org/10.1017/fms.2023.70\">https://doi.org/10.1017/fms.2023.70</a>"},"project":[{"grant_number":"101020331","call_identifier":"H2020","_id":"62796744-2b32-11ec-9570-940b20777f1d","name":"Random matrices beyond Wigner-Dyson-Mehta"}],"article_processing_charge":"Yes","quality_controlled":"1","publication_status":"published","language":[{"iso":"eng"}],"ec_funded":1,"month":"08","title":"Gaussian fluctuations in the equipartition principle for Wigner matrices","oa":1,"oa_version":"Published Version","has_accepted_license":"1","related_material":{"record":[{"status":"public","id":"19540","relation":"dissertation_contains"}]},"department":[{"_id":"LaEr"},{"_id":"GradSch"}],"publication":"Forum of Mathematics, Sigma","ddc":["510"],"tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"status":"public","date_updated":"2026-07-29T13:18:16Z","external_id":{"arxiv":["2301.05181"],"isi":["001051980200001"]},"date_published":"2023-08-23T00:00:00Z","intvolume":"        11","day":"23","abstract":[{"text":"The total energy of an eigenstate in a composite quantum system tends to be distributed equally among its constituents. We identify the quantum fluctuation around this equipartition principle in the simplest disordered quantum system consisting of linear combinations of Wigner matrices. As our main ingredient, we prove the Eigenstate Thermalisation Hypothesis and Gaussian fluctuation for general quadratic forms of the bulk eigenvectors of Wigner matrices with an arbitrary deformation.","lang":"eng"}],"author":[{"orcid":"0000-0002-4901-7992","id":"42198EFA-F248-11E8-B48F-1D18A9856A87","last_name":"Cipolloni","full_name":"Cipolloni, Giorgio","first_name":"Giorgio"},{"orcid":"0000-0001-5366-9603","id":"4DBD5372-F248-11E8-B48F-1D18A9856A87","last_name":"Erdös","full_name":"Erdös, László","first_name":"László"},{"last_name":"Henheik","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","orcid":"0000-0003-1106-327X","first_name":"Sven Joscha","full_name":"Henheik, Sven Joscha"},{"first_name":"Oleksii","full_name":"Kolupaiev, Oleksii","id":"149b70d4-896a-11ed-bdf8-8c63fd44ca61","orcid":"0000-0003-1491-4623","last_name":"Kolupaiev"}],"publisher":"Cambridge University Press","file_date_updated":"2023-09-20T11:09:35Z","year":"2023","file":[{"file_name":"2023_ForumMathematics_Cipolloni.pdf","success":1,"relation":"main_file","content_type":"application/pdf","access_level":"open_access","file_size":852652,"date_updated":"2023-09-20T11:09:35Z","creator":"dernst","date_created":"2023-09-20T11:09:35Z","checksum":"eb747420e6a88a7796fa934151957676","file_id":"14352"}],"acknowledgement":"G.C. and L.E. gratefully acknowledge many discussions with Dominik Schröder at the preliminary stage of this project, especially his essential contribution to identify the correct generalisation of traceless observables to the deformed Wigner ensembles.\r\nL.E. and J.H. acknowledges support by ERC Advanced Grant ‘RMTBeyond’ No. 101020331.","corr_author":"1","_id":"14343","article_number":"e74"},{"date_published":"2023-10-11T00:00:00Z","day":"11","intvolume":"        56","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"status":"public","ddc":["510"],"date_updated":"2026-07-29T13:18:16Z","external_id":{"arxiv":["2211.16606"],"isi":["001080908000001"]},"department":[{"_id":"GradSch"},{"_id":"LaEr"}],"publication":"Journal of Physics A: Mathematical and Theoretical","_id":"14421","article_number":"445201","file":[{"file_id":"14429","creator":"dernst","date_created":"2023-10-16T07:07:24Z","checksum":"5b68de147dd4c608b71a6e0e844d2ce9","date_updated":"2023-10-16T07:07:24Z","file_size":721399,"content_type":"application/pdf","access_level":"open_access","relation":"main_file","success":1,"file_name":"2023_JourPhysics_Henheik.pdf"}],"acknowledgement":"J H gratefully acknowledges partial financial support by the ERC Advanced Grant 'RMTBeyond' No. 101020331.","corr_author":"1","file_date_updated":"2023-10-16T07:07:24Z","year":"2023","author":[{"id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","orcid":"0000-0003-1106-327X","last_name":"Henheik","first_name":"Sven Joscha","full_name":"Henheik, Sven Joscha"},{"first_name":"Roderich","full_name":"Tumulka, Roderich","last_name":"Tumulka"}],"abstract":[{"lang":"eng","text":"Only recently has it been possible to construct a self-adjoint Hamiltonian that involves the creation of Dirac particles at a point source in 3d space. Its definition makes use of an interior-boundary condition. Here, we develop for this Hamiltonian a corresponding theory of the Bohmian configuration. That is, we (non-rigorously) construct a Markov jump process $(Q_t)_{t\\in\\mathbb{R}}$ in the configuration space of a variable number of particles that is $|\\psi_t|^2$-distributed at every time t and follows Bohmian trajectories between the jumps. The jumps correspond to particle creation or annihilation events and occur either to or from a configuration with a particle located at the source. The process is the natural analog of Bell's jump process, and a central piece in its construction is the determination of the rate of particle creation. The construction requires an analysis of the asymptotic behavior of the Bohmian trajectories near the source. We find that the particle reaches the source with radial speed 0, but orbits around the source infinitely many times in finite time before absorption (or after emission)."}],"publisher":"IOP Publishing","date_created":"2023-10-12T12:42:53Z","doi":"10.1088/1751-8121/acfe62","type":"journal_article","volume":56,"arxiv":1,"article_type":"original","scopus_import":"1","publication_identifier":{"issn":["1751-8113"],"eissn":["1751-8121"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","issue":"44","oa_version":"Published Version","oa":1,"related_material":{"record":[{"status":"public","id":"19540","relation":"dissertation_contains"}]},"has_accepted_license":"1","language":[{"iso":"eng"}],"month":"10","ec_funded":1,"title":"Creation rate of Dirac particles at a point source","publication_status":"published","project":[{"name":"Random matrices beyond Wigner-Dyson-Mehta","_id":"62796744-2b32-11ec-9570-940b20777f1d","call_identifier":"H2020","grant_number":"101020331"}],"isi":1,"citation":{"short":"S.J. Henheik, R. Tumulka, Journal of Physics A: Mathematical and Theoretical 56 (2023).","ama":"Henheik SJ, Tumulka R. Creation rate of Dirac particles at a point source. <i>Journal of Physics A: Mathematical and Theoretical</i>. 2023;56(44). doi:<a href=\"https://doi.org/10.1088/1751-8121/acfe62\">10.1088/1751-8121/acfe62</a>","mla":"Henheik, Sven Joscha, and Roderich Tumulka. “Creation Rate of Dirac Particles at a Point Source.” <i>Journal of Physics A: Mathematical and Theoretical</i>, vol. 56, no. 44, 445201, IOP Publishing, 2023, doi:<a href=\"https://doi.org/10.1088/1751-8121/acfe62\">10.1088/1751-8121/acfe62</a>.","chicago":"Henheik, Sven Joscha, and Roderich Tumulka. “Creation Rate of Dirac Particles at a Point Source.” <i>Journal of Physics A: Mathematical and Theoretical</i>. IOP Publishing, 2023. <a href=\"https://doi.org/10.1088/1751-8121/acfe62\">https://doi.org/10.1088/1751-8121/acfe62</a>.","apa":"Henheik, S. J., &#38; Tumulka, R. (2023). Creation rate of Dirac particles at a point source. <i>Journal of Physics A: Mathematical and Theoretical</i>. IOP Publishing. <a href=\"https://doi.org/10.1088/1751-8121/acfe62\">https://doi.org/10.1088/1751-8121/acfe62</a>","ieee":"S. J. Henheik and R. Tumulka, “Creation rate of Dirac particles at a point source,” <i>Journal of Physics A: Mathematical and Theoretical</i>, vol. 56, no. 44. IOP Publishing, 2023.","ista":"Henheik SJ, Tumulka R. 2023. Creation rate of Dirac particles at a point source. Journal of Physics A: Mathematical and Theoretical. 56(44), 445201."},"article_processing_charge":"Yes (via OA deal)","quality_controlled":"1"},{"year":"2023","file_date_updated":"2024-08-05T07:52:44Z","publisher":"International Conference on Learning Representations","author":[{"first_name":"Elias","full_name":"Frantar, Elias","id":"09a8f98d-ec99-11ea-ae11-c063a7b7fe5f","last_name":"Frantar"},{"last_name":"Ashkboos","full_name":"Ashkboos, Saleh","first_name":"Saleh"},{"first_name":"Torsten","full_name":"Hoefler, Torsten","last_name":"Hoefler"},{"orcid":"0000-0003-3650-940X","id":"4A899BFC-F248-11E8-B48F-1D18A9856A87","last_name":"Alistarh","full_name":"Alistarh, Dan-Adrian","first_name":"Dan-Adrian"}],"abstract":[{"text":"Generative Pre-trained Transformer models, known as GPT or OPT, set themselves apart through breakthrough performance across complex language modelling tasks, but also by their extremely high computational and storage costs. Specifically, due to their massive size, even inference for large, highly-accurate GPT models may require multiple performant GPUs, which limits the usability of such models. While there is emerging work on relieving this pressure via model compression, the applicability and performance of existing compression techniques is limited by the scale and complexity of GPT models. In this paper, we address this challenge, and propose OPTQ, a new one-shot weight quantization method based on approximate second-order information, that is both highly-accurate and highly-efficient. Specifically, OPTQ can quantize GPT models with 175 billion parameters in approximately four GPU hours, reducing the bitwidth down to 3 or 4 bits per weight, with negligible accuracy degradation relative to the uncompressed baseline. Our method more than doubles the compression gains relative to previously-proposed one-shot quantization methods, preserving accuracy, allowing us for the first time to execute an 175 billion-parameter model inside a single GPU for generative inference. Moreover, we also show that our method can still provide reasonable accuracy in the extreme quantization regime, in which weights are quantized to 2-bit or even ternary quantization levels. We show experimentally that these improvements can be leveraged for end-to-end inference speedups over FP16, of around 3.25x when using high-end GPUs (NVIDIA A100) and 4.5x when using more cost-effective ones (NVIDIA A6000). The implementation is available at https://github.com/IST-DASLab/gptq.","lang":"eng"}],"_id":"17378","corr_author":"1","acknowledgement":"Elias Frantar and Dan Alistarh gratefully acknowledge funding from the European Research Council (ERC) under the European Union’s Horizon 2020 programme (grant agreement No. 805223 ScaleML), as well as experimental support from Eldar Kurtic, and from the IST Austria IT department, in particular Stefano Elefante, Andrei Hornoiu, and Alois Schloegl. The work of Saleh Ashkboos and Torsten Hoefler was supported by the PASC DaCeMI project, received EuroHPC-JU funding under grant MAELSTROM, No. 955513. We thank the Swiss National Supercomputing Center (CSCS) for supporting us with compute infrastructure.","file":[{"file_id":"17385","creator":"dernst","date_created":"2024-08-05T07:52:44Z","checksum":"aacbf11dbd8b02a3e0bfd942a33e0593","file_size":437492,"date_updated":"2024-08-05T07:52:44Z","content_type":"application/pdf","access_level":"open_access","relation":"main_file","success":1,"file_name":"2023_ICLR_Frantar.pdf"}],"conference":{"location":"Kigali, Rwanda","end_date":"2023-05-05","start_date":"2023-05-01","name":"ICLR: International Conference on Learning Representations"},"publication":"11th International Conference on Learning Representations ","department":[{"_id":"DaAl"}],"day":"01","date_published":"2023-05-01T00:00:00Z","date_updated":"2026-07-29T13:48:39Z","status":"public","ddc":["000"],"publication_status":"published","quality_controlled":"1","article_processing_charge":"No","project":[{"grant_number":"805223","call_identifier":"H2020","_id":"268A44D6-B435-11E9-9278-68D0E5697425","name":"Elastic Coordination for Scalable Machine Learning"}],"citation":{"short":"E. Frantar, S. Ashkboos, T. Hoefler, D.-A. Alistarh, in:, 11th International Conference on Learning Representations , International Conference on Learning Representations, 2023.","ama":"Frantar E, Ashkboos S, Hoefler T, Alistarh D-A. OPTQ: Accurate post-training quantization for generative pre-trained transformers. In: <i>11th International Conference on Learning Representations </i>. International Conference on Learning Representations; 2023.","chicago":"Frantar, Elias, Saleh Ashkboos, Torsten Hoefler, and Dan-Adrian Alistarh. “OPTQ: Accurate Post-Training Quantization for Generative Pre-Trained Transformers.” In <i>11th International Conference on Learning Representations </i>. International Conference on Learning Representations, 2023.","mla":"Frantar, Elias, et al. “OPTQ: Accurate Post-Training Quantization for Generative Pre-Trained Transformers.” <i>11th International Conference on Learning Representations </i>, International Conference on Learning Representations, 2023.","apa":"Frantar, E., Ashkboos, S., Hoefler, T., &#38; Alistarh, D.-A. (2023). OPTQ: Accurate post-training quantization for generative pre-trained transformers. In <i>11th International Conference on Learning Representations </i>. Kigali, Rwanda: International Conference on Learning Representations.","ieee":"E. Frantar, S. Ashkboos, T. Hoefler, and D.-A. Alistarh, “OPTQ: Accurate post-training quantization for generative pre-trained transformers,” in <i>11th International Conference on Learning Representations </i>, Kigali, Rwanda, 2023.","ista":"Frantar E, Ashkboos S, Hoefler T, Alistarh D-A. 2023. OPTQ: Accurate post-training quantization for generative pre-trained transformers. 11th International Conference on Learning Representations . ICLR: International Conference on Learning Representations."},"related_material":{"link":[{"url":"https://github.com/IST-DASLab/gptq","relation":"software"}],"record":[{"relation":"dissertation_contains","id":"17485","status":"public"}]},"has_accepted_license":"1","oa_version":"Published Version","oa":1,"ec_funded":1,"title":"OPTQ: Accurate post-training quantization for generative pre-trained transformers","month":"05","language":[{"iso":"eng"}],"acknowledged_ssus":[{"_id":"ScienComp"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","date_created":"2024-08-04T22:01:22Z","scopus_import":"1","type":"conference"},{"acknowledged_ssus":[{"_id":"ScienComp"}],"publication_identifier":{"eissn":["2640-3498"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","arxiv":1,"volume":202,"scopus_import":"1","type":"conference","date_created":"2023-10-29T23:01:16Z","quality_controlled":"1","article_processing_charge":"No","project":[{"grant_number":"805223","call_identifier":"H2020","_id":"268A44D6-B435-11E9-9278-68D0E5697425","name":"Elastic Coordination for Scalable Machine Learning"}],"citation":{"ista":"Frantar E, Alistarh D-A. 2023. SparseGPT: Massive language models can be accurately pruned in one-shot. Proceedings of the 40th International Conference on Machine Learning. ICML: International Conference on Machine Learning, PMLR, vol. 202, 10323–10337.","ieee":"E. Frantar and D.-A. Alistarh, “SparseGPT: Massive language models can be accurately pruned in one-shot,” in <i>Proceedings of the 40th International Conference on Machine Learning</i>, Honolulu, Hawaii, HI, United States, 2023, vol. 202, pp. 10323–10337.","apa":"Frantar, E., &#38; Alistarh, D.-A. (2023). SparseGPT: Massive language models can be accurately pruned in one-shot. In <i>Proceedings of the 40th International Conference on Machine Learning</i> (Vol. 202, pp. 10323–10337). Honolulu, Hawaii, HI, United States: ML Research Press.","chicago":"Frantar, Elias, and Dan-Adrian Alistarh. “SparseGPT: Massive Language Models Can Be Accurately Pruned in One-Shot.” In <i>Proceedings of the 40th International Conference on Machine Learning</i>, 202:10323–37. ML Research Press, 2023.","mla":"Frantar, Elias, and Dan-Adrian Alistarh. “SparseGPT: Massive Language Models Can Be Accurately Pruned in One-Shot.” <i>Proceedings of the 40th International Conference on Machine Learning</i>, vol. 202, ML Research Press, 2023, pp. 10323–37.","ama":"Frantar E, Alistarh D-A. SparseGPT: Massive language models can be accurately pruned in one-shot. In: <i>Proceedings of the 40th International Conference on Machine Learning</i>. Vol 202. ML Research Press; 2023:10323-10337.","short":"E. Frantar, D.-A. Alistarh, in:, Proceedings of the 40th International Conference on Machine Learning, ML Research Press, 2023, pp. 10323–10337."},"publication_status":"published","month":"07","title":"SparseGPT: Massive language models can be accurately pruned in one-shot","ec_funded":1,"language":[{"iso":"eng"}],"related_material":{"record":[{"relation":"dissertation_contains","status":"public","id":"17485"}]},"alternative_title":["PMLR"],"oa_version":"Preprint","oa":1,"publication":"Proceedings of the 40th International Conference on Machine Learning","department":[{"_id":"DaAl"}],"conference":{"end_date":"2023-07-29","location":"Honolulu, Hawaii, HI, United States","start_date":"2023-07-23","name":"ICML: International Conference on Machine Learning"},"date_updated":"2026-07-29T13:48:39Z","external_id":{"arxiv":["2301.00774"]},"status":"public","intvolume":"       202","day":"30","date_published":"2023-07-30T00:00:00Z","publisher":"ML Research Press","author":[{"last_name":"Frantar","id":"09a8f98d-ec99-11ea-ae11-c063a7b7fe5f","first_name":"Elias","full_name":"Frantar, Elias"},{"first_name":"Dan-Adrian","full_name":"Alistarh, Dan-Adrian","id":"4A899BFC-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0003-3650-940X","last_name":"Alistarh"}],"abstract":[{"lang":"eng","text":"We show for the first time that large-scale generative pretrained transformer (GPT) family models can be pruned to at least 50% sparsity in one-shot, without any retraining, at minimal loss of accuracy. This is achieved via a new pruning method called SparseGPT, specifically designed to work efficiently and accurately on massive GPT-family models. We can execute SparseGPT on the largest available open-source models, OPT-175B and BLOOM-176B, in under 4.5 hours, and can reach 60% unstructured sparsity with negligible increase in perplexity: remarkably, more than 100 billion weights from these models can be ignored at inference time. SparseGPT generalizes to semi-structured (2:4 and 4:8) patterns, and is compatible with weight quantization approaches. The code is available at: https://github.com/IST-DASLab/sparsegpt."}],"year":"2023","page":"10323-10337","main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2301.00774"}],"corr_author":"1","acknowledgement":"The authors gratefully acknowledge funding from the European Research Council (ERC) under the European Union’s Horizon 2020 programme (grant agreement No. 805223 ScaleML), as well as experimental support from Eldar Kurtic, and from the IST Austria IT department, in particular Stefano Elefante, Andrei Hornoiu, and Alois Schloegl.","_id":"14458"},{"das_tickbox":"1","department":[{"_id":"BiCh"}],"publication":"Nature Communications","intvolume":"        14","day":"27","date_published":"2023-02-27T00:00:00Z","external_id":{"pmid":["36843123"],"isi":["000939678300002"]},"date_updated":"2026-08-07T10:50:07Z","status":"public","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"ddc":["540"],"year":"2023","file_date_updated":"2023-03-07T10:58:00Z","publisher":"Springer Nature","author":[{"last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632","first_name":"Bingqing","full_name":"Cheng, Bingqing"},{"last_name":"Hamel","full_name":"Hamel, Sebastien","first_name":"Sebastien"},{"first_name":"Mandy","full_name":"Bethkenhagen, Mandy","id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","orcid":"0000-0002-1838-2129","last_name":"Bethkenhagen"}],"abstract":[{"text":"Hydrocarbon mixtures are extremely abundant in the Universe, and diamond formation from them can play a crucial role in shaping the interior structure and evolution of planets. With first-principles accuracy, we first estimate the melting line of diamond, and then reveal the nature of chemical bonding in hydrocarbons at extreme conditions. We finally establish the pressure-temperature phase boundary where it is thermodynamically possible for diamond to form from hydrocarbon mixtures with different atomic fractions of carbon. Notably, here we show a depletion zone at pressures above 200 GPa and temperatures below 3000 K-3500 K where diamond formation is thermodynamically favorable regardless of the carbon atomic fraction, due to a phase separation mechanism. The cooler condition of the interior of Neptune compared to Uranus means that the former is much more likely to contain the depletion zone. Our findings can help explain the dichotomy of the two ice giants manifested by the low luminosity of Uranus, and lead to a better understanding of (exo-)planetary formation and evolution.","lang":"eng"}],"article_number":"1104","_id":"12702","corr_author":"1","file":[{"access_level":"open_access","content_type":"application/pdf","file_size":1946443,"date_updated":"2023-03-07T10:58:00Z","checksum":"5ff61ad21511950c15abb73b18613883","creator":"cchlebak","date_created":"2023-03-07T10:58:00Z","file_id":"12713","file_name":"2023_NatComm_Cheng.pdf","success":1,"relation":"main_file"}],"acknowledgement":"BC thanks Daan Frenkel for stimulating discussions. We thank Aleks Reinhardt, Daan Frenkel, Marius Millot, Federica Coppari, Rhys Bunting, and Chris J. Pickard for critically reading the manuscript and providing useful suggestions. BC acknowledges resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital grant EP/P020259/1. SH acknowledges support from LDRD 19-ERD-031 and computing support from the Lawrence Livermore National Laboratory (LLNL) Institutional Computing Grand Challenge program. Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344. MB acknowledges support by the European Horizon 2020 program within the Marie Skłodowska-Curie actions (xICE grant number 894725), funding from the NOMIS foundation and computational resources at the North-German Supercomputing Alliance (HLRN) facilities.","researchdata_availability":"yes","pmid":1,"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","publication_identifier":{"eissn":["2041-1723"]},"doi":"10.1038/s41467-023-36841-1","date_created":"2023-03-05T23:01:04Z","volume":14,"article_type":"original","scopus_import":"1","type":"journal_article","publication_status":"published","quality_controlled":"1","article_processing_charge":"No","project":[{"_id":"9B861AAC-BA93-11EA-9121-9846C619BF3A","name":"NOMIS Fellowship Program"}],"citation":{"chicago":"Cheng, Bingqing, Sebastien Hamel, and Mandy Bethkenhagen. “Thermodynamics of Diamond Formation from Hydrocarbon Mixtures in Planets.” <i>Nature Communications</i>. Springer Nature, 2023. <a href=\"https://doi.org/10.1038/s41467-023-36841-1\">https://doi.org/10.1038/s41467-023-36841-1</a>.","mla":"Cheng, Bingqing, et al. “Thermodynamics of Diamond Formation from Hydrocarbon Mixtures in Planets.” <i>Nature Communications</i>, vol. 14, 1104, Springer Nature, 2023, doi:<a href=\"https://doi.org/10.1038/s41467-023-36841-1\">10.1038/s41467-023-36841-1</a>.","ista":"Cheng B, Hamel S, Bethkenhagen M. 2023. Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. 14, 1104.","ieee":"B. Cheng, S. Hamel, and M. Bethkenhagen, “Thermodynamics of diamond formation from hydrocarbon mixtures in planets,” <i>Nature Communications</i>, vol. 14. Springer Nature, 2023.","apa":"Cheng, B., Hamel, S., &#38; Bethkenhagen, M. (2023). Thermodynamics of diamond formation from hydrocarbon mixtures in planets. <i>Nature Communications</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41467-023-36841-1\">https://doi.org/10.1038/s41467-023-36841-1</a>","short":"B. Cheng, S. Hamel, M. Bethkenhagen, Nature Communications 14 (2023).","ama":"Cheng B, Hamel S, Bethkenhagen M. Thermodynamics of diamond formation from hydrocarbon mixtures in planets. <i>Nature Communications</i>. 2023;14. doi:<a href=\"https://doi.org/10.1038/s41467-023-36841-1\">10.1038/s41467-023-36841-1</a>"},"isi":1,"has_accepted_license":"1","oa_version":"Published Version","oa":1,"month":"02","supplementarymaterial":"no","dataavailabilitystatement":"All original data generated for the study, including the MLP, the training set, simulation input files, intermediate data, PYTHON notebook, are in the SI repository https://github.com/BingqingCheng/highp-ch\r\nhttps://doi.org/10.5281/ZENODO.7578498","title":"Thermodynamics of diamond formation from hydrocarbon mixtures in planets","language":[{"iso":"eng"}]},{"publication":"The Journal of Chemical Physics","department":[{"_id":"BiCh"}],"das_tickbox":"1","ddc":["540"],"tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"status":"public","external_id":{"isi":["001010676000010"],"pmid":["37093149"],"arxiv":["2302.01297"]},"date_updated":"2026-08-07T10:55:19Z","date_published":"2023-04-24T00:00:00Z","day":"24","intvolume":"       158","abstract":[{"text":"The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using existing statistical mechanical methods. We introduce a computational framework that utilizes static structure factors, thermodynamic integration, and free energy perturbation for calculating the absolute chemical potential of fluids. For demonstration, we apply the method to compute the adsorption isotherms of carbon dioxide in a metal-organic framework and water in carbon nanotubes.","lang":"eng"}],"author":[{"last_name":"Schmid","full_name":"Schmid, Rochus","first_name":"Rochus"},{"orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","full_name":"Cheng, Bingqing","first_name":"Bingqing"}],"publisher":"AIP Publishing","file_date_updated":"2023-05-08T07:44:49Z","year":"2023","file":[{"file_name":"2023_JourChemicalPhysics_Schmid.pdf","relation":"main_file","success":1,"file_size":6499468,"date_updated":"2023-05-08T07:44:49Z","content_type":"application/pdf","access_level":"open_access","file_id":"12918","date_created":"2023-05-08T07:44:49Z","creator":"dernst","checksum":"4ab8c965f2fa4e17920bfa846847f137"}],"acknowledgement":"We thank Aleks Reinhardt and Daan Frenkel for their insightful comments and suggestions on the article. B.C. acknowledges the resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital Grant No. EP/P020259/1.","corr_author":"1","_id":"12912","article_number":"161101 ","pmid":1,"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","publication_identifier":{"eissn":["1089-7690"]},"researchdata_availability":"yes","type":"journal_article","article_type":"original","scopus_import":"1","volume":158,"arxiv":1,"date_created":"2023-05-07T22:01:03Z","doi":"10.1063/5.0146711","citation":{"short":"R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).","ama":"Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids. <i>The Journal of Chemical Physics</i>. 2023;158(16). doi:<a href=\"https://doi.org/10.1063/5.0146711\">10.1063/5.0146711</a>","mla":"Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” <i>The Journal of Chemical Physics</i>, vol. 158, no. 16, 161101, AIP Publishing, 2023, doi:<a href=\"https://doi.org/10.1063/5.0146711\">10.1063/5.0146711</a>.","chicago":"Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2023. <a href=\"https://doi.org/10.1063/5.0146711\">https://doi.org/10.1063/5.0146711</a>.","apa":"Schmid, R., &#38; Cheng, B. (2023). Computing chemical potentials of adsorbed or confined fluids. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0146711\">https://doi.org/10.1063/5.0146711</a>","ieee":"R. Schmid and B. Cheng, “Computing chemical potentials of adsorbed or confined fluids,” <i>The Journal of Chemical Physics</i>, vol. 158, no. 16. AIP Publishing, 2023.","ista":"Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 158(16), 161101."},"isi":1,"article_processing_charge":"No","quality_controlled":"1","publication_status":"published","language":[{"iso":"eng"}],"dataavailabilitystatement":"Additional simulation details are provided in the supplementary material. All Python scripts and simulation input files generated for the study are in the supplementary material repository at https://github.com/BingqingCheng/mu-adsorption. Scripts for the S0 analysis are at https://github.com/BingqingCheng/S0.","title":"Computing chemical potentials of adsorbed or confined fluids","supplementarymaterial":"yes","month":"04","oa":1,"oa_version":"Published Version","issue":"16","has_accepted_license":"1","related_material":{"link":[{"relation":"software","url":"https://github.com/BingqingCheng/mu-adsorption"},{"relation":"software","url":"https://github.com/BingqingCheng/S0"}]}},{"oa":1,"oa_version":"Published Version","has_accepted_license":"1","language":[{"iso":"eng"}],"dataavailabilitystatement":"Data and code for this paper are publicly available at https://gitlab.mpcdf.mpg.de/kchen/localized-intensive-property-prediciton.git.","month":"04","supplementarymaterial":"yes","title":"Physics-inspired machine learning of localized intensive properties","publication_status":"published","citation":{"short":"K. Chen, C. Kunkel, B. Cheng, K. Reuter, J.T. Margraf, Chemical Science (2023).","ama":"Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. Physics-inspired machine learning of localized intensive properties. <i>Chemical Science</i>. 2023. doi:<a href=\"https://doi.org/10.1039/d3sc00841j\">10.1039/d3sc00841j</a>","chicago":"Chen, Ke, Christian Kunkel, Bingqing Cheng, Karsten Reuter, and Johannes T. Margraf. “Physics-Inspired Machine Learning of Localized Intensive Properties.” <i>Chemical Science</i>. Royal Society of Chemistry, 2023. <a href=\"https://doi.org/10.1039/d3sc00841j\">https://doi.org/10.1039/d3sc00841j</a>.","mla":"Chen, Ke, et al. “Physics-Inspired Machine Learning of Localized Intensive Properties.” <i>Chemical Science</i>, Royal Society of Chemistry, 2023, doi:<a href=\"https://doi.org/10.1039/d3sc00841j\">10.1039/d3sc00841j</a>.","ista":"Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. 2023. Physics-inspired machine learning of localized intensive properties. Chemical Science.","ieee":"K. Chen, C. Kunkel, B. Cheng, K. Reuter, and J. T. Margraf, “Physics-inspired machine learning of localized intensive properties,” <i>Chemical Science</i>. Royal Society of Chemistry, 2023.","apa":"Chen, K., Kunkel, C., Cheng, B., Reuter, K., &#38; Margraf, J. T. (2023). Physics-inspired machine learning of localized intensive properties. <i>Chemical Science</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/d3sc00841j\">https://doi.org/10.1039/d3sc00841j</a>"},"isi":1,"quality_controlled":"1","article_processing_charge":"No","date_created":"2023-04-30T22:01:06Z","doi":"10.1039/d3sc00841j","type":"journal_article","article_type":"original","scopus_import":"1","researchdata_availability":"yes","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","publication_identifier":{"eissn":["2041-6539"],"issn":["2041-6520"]},"_id":"12879","acknowledgement":"KC acknowledges funding from the China Scholarship Council. KC is grateful for the TUM graduate school finance support to visit Bingqing Cheng's group in IST for two months. We also thankfully acknowledge computational resources provided by the MPCDF Supercomputing Centre.","file":[{"relation":"main_file","success":1,"file_name":"2023_ChemialScience_Chen.pdf","file_id":"12883","date_created":"2023-05-02T07:17:05Z","creator":"dernst","checksum":"5eeec69a51e192dcd94b955d84423836","file_size":1515446,"date_updated":"2023-05-02T07:17:05Z","content_type":"application/pdf","access_level":"open_access"}],"file_date_updated":"2023-05-02T07:17:05Z","year":"2023","abstract":[{"lang":"eng","text":"Machine learning (ML) has been widely applied to chemical property prediction, most prominently for the energies and forces in molecules and materials. The strong interest in predicting energies in particular has led to a ‘local energy’-based paradigm for modern atomistic ML models, which ensures size-extensivity and a linear scaling of computational cost with system size. However, many electronic properties (such as excitation energies or ionization energies) do not necessarily scale linearly with system size and may even be spatially localized. Using size-extensive models in these cases can lead to large errors. In this work, we explore different strategies for learning intensive and localized properties, using HOMO energies in organic molecules as a representative test case. In particular, we analyze the pooling functions that atomistic neural networks use to predict molecular properties, and suggest an orbital weighted average (OWA) approach that enables the accurate prediction of orbital energies and locations."}],"author":[{"last_name":"Chen","id":"c636c5ca-e8b8-11ed-b2d4-cc2c37613a8d","first_name":"Ke","full_name":"Chen, Ke"},{"first_name":"Christian","full_name":"Kunkel, Christian","last_name":"Kunkel"},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632","last_name":"Cheng","first_name":"Bingqing","full_name":"Cheng, Bingqing"},{"full_name":"Reuter, Karsten","first_name":"Karsten","last_name":"Reuter"},{"full_name":"Margraf, Johannes T.","first_name":"Johannes T.","last_name":"Margraf"}],"publisher":"Royal Society of Chemistry","date_published":"2023-04-10T00:00:00Z","day":"10","ddc":["000","540"],"status":"public","tmp":{"image":"/images/cc_by.png","short":"CC BY (3.0)","legal_code_url":"https://creativecommons.org/licenses/by/3.0/legalcode","name":"Creative Commons Attribution 3.0 Unported (CC BY 3.0)"},"external_id":{"isi":["000971508100001"]},"date_updated":"2026-08-07T10:53:37Z","department":[{"_id":"BiCh"}],"publication":"Chemical Science","das_tickbox":"1"},{"year":"2023","file_date_updated":"2023-10-16T07:34:49Z","publisher":"Springer Nature","author":[{"id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","orcid":"0000-0001-5126-4928","last_name":"Zeng","first_name":"Zezhu","full_name":"Zeng, Zezhu"},{"first_name":"Felix","full_name":"Wodaczek, Felix","last_name":"Wodaczek","id":"8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e","orcid":"0009-0000-1457-795X"},{"last_name":"Liu","full_name":"Liu, Keyang","first_name":"Keyang"},{"last_name":"Stein","first_name":"Frederick","full_name":"Stein, Frederick"},{"last_name":"Hutter","first_name":"Jürg","full_name":"Hutter, Jürg"},{"last_name":"Chen","full_name":"Chen, Ji","first_name":"Ji"},{"last_name":"Cheng","orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","first_name":"Bingqing"}],"abstract":[{"text":"Water adsorption and dissociation processes on pristine low-index TiO2 interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct three sets of machine learning potentials that are simultaneously applicable to various TiO2 surfaces, based on three density-functional-theory approximations. Here we show the water dissociation free energies on seven pristine TiO2 surfaces, and predict that anatase (100), anatase (110), rutile (001), and rutile (011) favor water dissociation, anatase (101) and rutile (100) have mostly molecular adsorption, while the simulations of rutile (110) sensitively depend on the slab thickness and molecular adsorption is preferred with thick slabs. Moreover, using an automated algorithm, we reveal that these surfaces follow different types of atomistic mechanisms for proton transfer and water dissociation: one-step, two-step, or both. These mechanisms can be rationalized based on the arrangements of water molecules on the different surfaces. Our finding thus demonstrates that the different pristine TiO2 surfaces react with water in distinct ways, and cannot be represented using just the low-energy anatase (101) and rutile (110) surfaces.","lang":"eng"}],"article_number":"6131","_id":"14425","corr_author":"1","acknowledgement":"F.S., J.H., and B.C. thank the Swiss National Supercomputing Centre (CSCS) for the generous allocation of CPU hours via production project s1108 at the Piz Daint supercomputer. B.C. acknowledges resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital grant EP/P020259/1. J.C. acknowledges the Beijing Natural Science Foundation for support under grant No. JQ22001. F.S., and J.H. thank the Swiss Platform for Advanced Scientific Computing (PASC) via the 2021-2024 “Ab Initio Molecular Dynamics at the Exa-Scale” project. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 101034413.","file":[{"file_id":"14432","date_created":"2023-10-16T07:34:49Z","creator":"dernst","checksum":"7d1dffd36b672ec679f08f70ce79da87","file_size":3194116,"date_updated":"2023-10-16T07:34:49Z","content_type":"application/pdf","access_level":"open_access","relation":"main_file","success":1,"file_name":"2023_NatureComm_Zeng.pdf"}],"das_tickbox":"1","department":[{"_id":"BiCh"},{"_id":"GradSch"}],"publication":"Nature Communications","intvolume":"        14","day":"02","date_published":"2023-10-02T00:00:00Z","external_id":{"isi":["001084354900008"],"pmid":["37783698"],"arxiv":["2303.07433"]},"date_updated":"2026-08-07T11:00:29Z","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"status":"public","ddc":["540","000"],"publication_status":"published","quality_controlled":"1","article_processing_charge":"Yes","project":[{"grant_number":"101034413","call_identifier":"H2020","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","name":"IST-BRIDGE: International postdoctoral program"}],"isi":1,"citation":{"short":"Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature Communications 14 (2023).","ama":"Zeng Z, Wodaczek F, Liu K, et al. Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. <i>Nature Communications</i>. 2023;14. doi:<a href=\"https://doi.org/10.1038/s41467-023-41865-8\">10.1038/s41467-023-41865-8</a>","mla":"Zeng, Zezhu, et al. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.” <i>Nature Communications</i>, vol. 14, 6131, Springer Nature, 2023, doi:<a href=\"https://doi.org/10.1038/s41467-023-41865-8\">10.1038/s41467-023-41865-8</a>.","chicago":"Zeng, Zezhu, Felix Wodaczek, Keyang Liu, Frederick Stein, Jürg Hutter, Ji Chen, and Bingqing Cheng. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.” <i>Nature Communications</i>. Springer Nature, 2023. <a href=\"https://doi.org/10.1038/s41467-023-41865-8\">https://doi.org/10.1038/s41467-023-41865-8</a>.","ista":"Zeng Z, Wodaczek F, Liu K, Stein F, Hutter J, Chen J, Cheng B. 2023. Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. Nature Communications. 14, 6131.","ieee":"Z. Zeng <i>et al.</i>, “Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations,” <i>Nature Communications</i>, vol. 14. Springer Nature, 2023.","apa":"Zeng, Z., Wodaczek, F., Liu, K., Stein, F., Hutter, J., Chen, J., &#38; Cheng, B. (2023). Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. <i>Nature Communications</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41467-023-41865-8\">https://doi.org/10.1038/s41467-023-41865-8</a>"},"related_material":{"link":[{"relation":"software","url":"https://github.com/BingqingCheng/TiO2-water"}]},"has_accepted_license":"1","oa_version":"Published Version","oa":1,"month":"10","dataavailabilitystatement":"The machine learning potentials, training sets, sample DFT and metadynamics input files, PYTHON data analysis scripts and other necessary source data files generated for this study are available in the SI repository (https://github.com/BingqingCheng/TiO2-water) see ref 58.\r\n58. Zeng, Z. et al. Source data for Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations, Zenodo, https://zenodo.org/record/8301965 (2023).","supplementarymaterial":"yes","title":"Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations","ec_funded":1,"language":[{"iso":"eng"}],"researchdata_availability":"yes","pmid":1,"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","publication_identifier":{"eissn":["2041-1723"]},"doi":"10.1038/s41467-023-41865-8","date_created":"2023-10-15T22:01:10Z","arxiv":1,"volume":14,"article_type":"original","scopus_import":"1","type":"journal_article"},{"type":"journal_article","scopus_import":"1","article_type":"original","arxiv":1,"volume":159,"date_created":"2023-11-26T23:00:54Z","doi":"10.1063/5.0173341","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"pmid":1,"researchdata_availability":"yes","language":[{"iso":"eng"}],"month":"11","dataavailabilitystatement":"Simulation input files necessary to reproduce the study and Python data analysis scripts are available in the SI repository at https://github.com/BingqingCheng/solubility, and on Zenodo at http://doi.org/10.5281/zenodo.8398093.","supplementarymaterial":"no","title":"A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals","oa":1,"issue":"18","oa_version":"Published Version","has_accepted_license":"1","related_material":{"record":[{"id":"14619","status":"public","relation":"research_data"}]},"citation":{"ista":"Reinhardt A, Chew PY, Cheng B. 2023. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 159(18), 184110.","apa":"Reinhardt, A., Chew, P. Y., &#38; Cheng, B. (2023). A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0173341\">https://doi.org/10.1063/5.0173341</a>","ieee":"A. Reinhardt, P. Y. Chew, and B. Cheng, “A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals,” <i>Journal of Chemical Physics</i>, vol. 159, no. 18. AIP Publishing, 2023.","chicago":"Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2023. <a href=\"https://doi.org/10.1063/5.0173341\">https://doi.org/10.1063/5.0173341</a>.","mla":"Reinhardt, Aleks, et al. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” <i>Journal of Chemical Physics</i>, vol. 159, no. 18, 184110, AIP Publishing, 2023, doi:<a href=\"https://doi.org/10.1063/5.0173341\">10.1063/5.0173341</a>.","ama":"Reinhardt A, Chew PY, Cheng B. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. <i>Journal of Chemical Physics</i>. 2023;159(18). doi:<a href=\"https://doi.org/10.1063/5.0173341\">10.1063/5.0173341</a>","short":"A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023)."},"isi":1,"quality_controlled":"1","article_processing_charge":"Yes (in subscription journal)","publication_status":"published","ddc":["530","540"],"status":"public","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"external_id":{"arxiv":["2308.10886"],"pmid":["37962445"],"isi":["001137066700001"]},"date_updated":"2026-08-07T11:07:46Z","date_published":"2023-11-14T00:00:00Z","day":"14","intvolume":"       159","publication":"Journal of Chemical Physics","department":[{"_id":"BiCh"}],"das_tickbox":"1","acknowledgement":"A.R. and B.C. acknowledge resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital Grant No. EP/P020259/1. P.Y.C. acknowledges support from the Ernest Oppenheimer Fund and the Winton Programme for the Physics of Sustainability.","file":[{"file_name":"2023_JourChemicalPhysics_Reinhardt.pdf","success":1,"relation":"main_file","content_type":"application/pdf","access_level":"open_access","date_updated":"2023-11-28T08:39:06Z","file_size":6276059,"date_created":"2023-11-28T08:39:06Z","creator":"dernst","checksum":"f668ee0d07096eef81159d05bc27aabc","file_id":"14620"}],"corr_author":"1","_id":"14603","article_number":"184110","abstract":[{"lang":"eng","text":"Computing the solubility of crystals in a solvent using atomistic simulations is notoriously challenging due to the complexities and convergence issues associated with free-energy methods, as well as the slow equilibration in direct-coexistence simulations. This paper introduces a molecular-dynamics workflow that simplifies and robustly computes the solubility of molecular or ionic crystals. This method is considerably more straightforward than the state-of-the-art, as we have streamlined and optimised each step of the process. Specifically, we calculate the chemical potential of the crystal using the gas-phase molecule as a reference state, and employ the S0 method to determine the concentration dependence of the chemical potential of the solute. We use this workflow to predict the solubilities of sodium chloride in water, urea polymorphs in water, and paracetamol polymorphs in both water and ethanol. Our findings indicate that the predicted solubility is sensitive to the chosen potential energy surface. Furthermore, we note that the harmonic approximation often fails for both molecular crystals and gas molecules at or above room temperature, and that the assumption of an ideal solution becomes less valid for highly soluble substances."}],"author":[{"last_name":"Reinhardt","full_name":"Reinhardt, Aleks","first_name":"Aleks"},{"last_name":"Chew","first_name":"Pin Yu","full_name":"Chew, Pin Yu"},{"orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","full_name":"Cheng, Bingqing","first_name":"Bingqing"}],"publisher":"AIP Publishing","file_date_updated":"2023-11-28T08:39:06Z","year":"2023"},{"type":"journal_article","scopus_import":"1","article_type":"original","arxiv":1,"volume":107,"date_created":"2023-07-16T22:01:10Z","doi":"10.1103/PhysRevE.107.065207","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","pmid":1,"publication_identifier":{"issn":["2470-0045"],"eissn":["2470-0053"]},"researchdata_availability":"no","language":[{"iso":"eng"}],"title":"X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula","month":"06","supplementarymaterial":"no","oa":1,"issue":"6","oa_version":"Preprint","citation":{"apa":"Schörner, M., Bethkenhagen, M., Döppner, T., Kraus, D., Fletcher, L. B., Glenzer, S. H., &#38; Redmer, R. (2023). X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula. <i>Physical Review E</i>. American Physical Society. <a href=\"https://doi.org/10.1103/PhysRevE.107.065207\">https://doi.org/10.1103/PhysRevE.107.065207</a>","ieee":"M. Schörner <i>et al.</i>, “X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula,” <i>Physical Review E</i>, vol. 107, no. 6. American Physical Society, 2023.","ista":"Schörner M, Bethkenhagen M, Döppner T, Kraus D, Fletcher LB, Glenzer SH, Redmer R. 2023. X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula. Physical Review E. 107(6), 065207.","mla":"Schörner, Maximilian, et al. “X-Ray Thomson Scattering Spectra from Density Functional Theory Molecular Dynamics Simulations Based on a Modified Chihara Formula.” <i>Physical Review E</i>, vol. 107, no. 6, 065207, American Physical Society, 2023, doi:<a href=\"https://doi.org/10.1103/PhysRevE.107.065207\">10.1103/PhysRevE.107.065207</a>.","chicago":"Schörner, Maximilian, Mandy Bethkenhagen, Tilo Döppner, Dominik Kraus, Luke B. Fletcher, Siegfried H. Glenzer, and Ronald Redmer. “X-Ray Thomson Scattering Spectra from Density Functional Theory Molecular Dynamics Simulations Based on a Modified Chihara Formula.” <i>Physical Review E</i>. American Physical Society, 2023. <a href=\"https://doi.org/10.1103/PhysRevE.107.065207\">https://doi.org/10.1103/PhysRevE.107.065207</a>.","ama":"Schörner M, Bethkenhagen M, Döppner T, et al. X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula. <i>Physical Review E</i>. 2023;107(6). doi:<a href=\"https://doi.org/10.1103/PhysRevE.107.065207\">10.1103/PhysRevE.107.065207</a>","short":"M. Schörner, M. Bethkenhagen, T. Döppner, D. Kraus, L.B. Fletcher, S.H. Glenzer, R. Redmer, Physical Review E 107 (2023)."},"isi":1,"article_processing_charge":"No","quality_controlled":"1","publication_status":"published","status":"public","external_id":{"arxiv":["2301.01545"],"pmid":["37464593"],"isi":["001020265000002"]},"date_updated":"2026-08-07T10:59:03Z","date_published":"2023-06-14T00:00:00Z","intvolume":"       107","day":"14","department":[{"_id":"BiCh"}],"publication":"Physical Review E","das_tickbox":"0","acknowledgement":"We want to thank P. Sperling, B. Witte, M. French, G. Röpke, H. J. Lee and A. Cangi for many helpful discussions. M. S. and R. R. acknowledge support by the Deutsche Forschungsgemeinschaft (DFG) within the Research Unit FOR 2440. All simulations and analyses were performed at the North-German Supercomputing Alliance (HLRN) and the ITMZ of the University of Rostock. M. B. gratefully acknowledges support by the European Horizon 2020 programme within the Marie Sklodowska-Curie actions (xICE grant 894725) and the\r\nNOMIS foundation. The work of T. D. was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344.","_id":"13231","article_number":"065207","abstract":[{"text":"We study ab initio approaches for calculating x-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula that expresses the inelastic contribution in terms of the dielectric function. We study the electronic dynamic structure factor computed from the Mermin dielectric function using an ab initio electron-ion collision frequency in comparison to computations using a linear-response time-dependent density functional theory (LR-TDDFT) framework for hydrogen and beryllium and investigate the dispersion of free-free and bound-free contributions to the scattering signal. A separate treatment of these contributions, where only the free-free part follows the Mermin dispersion, shows good agreement with LR-TDDFT results for ambient-density beryllium, but breaks down for highly compressed matter where the bound states become pressure ionized. LR-TDDFT is used to reanalyze x-ray Thomson scattering experiments on beryllium demonstrating strong deviations from the plasma conditions inferred with traditional analytic models at small scattering angles.","lang":"eng"}],"author":[{"last_name":"Schörner","first_name":"Maximilian","full_name":"Schörner, Maximilian"},{"first_name":"Mandy","full_name":"Bethkenhagen, Mandy","last_name":"Bethkenhagen","id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","orcid":"0000-0002-1838-2129"},{"last_name":"Döppner","first_name":"Tilo","full_name":"Döppner, Tilo"},{"full_name":"Kraus, Dominik","first_name":"Dominik","last_name":"Kraus"},{"first_name":"Luke B.","full_name":"Fletcher, Luke B.","last_name":"Fletcher"},{"last_name":"Glenzer","first_name":"Siegfried H.","full_name":"Glenzer, Siegfried H."},{"last_name":"Redmer","first_name":"Ronald","full_name":"Redmer, Ronald"}],"publisher":"American Physical Society","main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2301.01545"}],"year":"2023"},{"day":"01","intvolume":"       108","date_published":"2023-11-01T00:00:00Z","external_id":{"isi":["001101152500001"]},"date_updated":"2026-08-07T11:09:12Z","status":"public","das_tickbox":"0","publication":"Physical Review B","department":[{"_id":"BiCh"}],"article_number":"174302","_id":"14605","corr_author":"1","acknowledgement":"This work is supported by the Research Grants Council of Hong Kong (Grants No. 17318122 and No. 17306721). The authors are grateful for the research computing facilities offered by ITS, HKU. Z.Z. acknowledges the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 101034413.","year":"2023","publisher":"American Physical Society","author":[{"last_name":"Ouyang","first_name":"Niuchang","full_name":"Ouyang, Niuchang"},{"full_name":"Zeng, Zezhu","first_name":"Zezhu","last_name":"Zeng","orcid":"0000-0001-5126-4928","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7"},{"first_name":"Chen","full_name":"Wang, Chen","last_name":"Wang"},{"last_name":"Wang","full_name":"Wang, Qi","first_name":"Qi"},{"last_name":"Chen","first_name":"Yue","full_name":"Chen, Yue"}],"abstract":[{"text":"The phonon transport mechanisms and ultralow lattice thermal conductivities (κL) in silver halide AgX (X=Cl,Br,I) compounds are not yet well understood. Herein, we study the lattice dynamics and thermal property of AgX under the framework of perturbation theory and the two-channel Wigner thermal transport model based on accurate machine learning potentials. We find that an accurate extraction of the third-order atomic force constants from largely displaced configurations is significant for the calculation of the κL of AgX, and the coherence thermal transport is also non-negligible. In AgI, however, the calculated κL still considerably overestimates the experimental values even including four-phonon scatterings. Molecular dynamics (MD) simulations using machine learning potential suggest an important role of the higher-than-fourth-order lattice anharmonicity in the low-frequency phonon linewidths of AgI at room temperature, which can be related to the simultaneous restrictions of the three- and four-phonon phase spaces. The κL of AgI calculated using MD phonon lifetimes including full-order lattice anharmonicity shows a better agreement with experiments.","lang":"eng"}],"doi":"10.1103/PhysRevB.108.174302","date_created":"2023-11-26T23:00:54Z","volume":108,"article_type":"original","scopus_import":"1","type":"journal_article","researchdata_availability":"no","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","oa_version":"None","issue":"17","month":"11","supplementarymaterial":"yes","title":"Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I)","ec_funded":1,"language":[{"iso":"eng"}],"publication_status":"published","article_processing_charge":"No","quality_controlled":"1","project":[{"grant_number":"101034413","call_identifier":"H2020","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","name":"IST-BRIDGE: International postdoctoral program"}],"citation":{"ama":"Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). <i>Physical Review B</i>. 2023;108(17). doi:<a href=\"https://doi.org/10.1103/PhysRevB.108.174302\">10.1103/PhysRevB.108.174302</a>","short":"N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).","ista":"Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. 2023. Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). Physical Review B. 108(17), 174302.","apa":"Ouyang, N., Zeng, Z., Wang, C., Wang, Q., &#38; Chen, Y. (2023). Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). <i>Physical Review B</i>. American Physical Society. <a href=\"https://doi.org/10.1103/PhysRevB.108.174302\">https://doi.org/10.1103/PhysRevB.108.174302</a>","ieee":"N. Ouyang, Z. Zeng, C. Wang, Q. Wang, and Y. Chen, “Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I),” <i>Physical Review B</i>, vol. 108, no. 17. American Physical Society, 2023.","chicago":"Ouyang, Niuchang, Zezhu Zeng, Chen Wang, Qi Wang, and Yue Chen. “Role of High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide AgX (X=Cl,Br, I).” <i>Physical Review B</i>. American Physical Society, 2023. <a href=\"https://doi.org/10.1103/PhysRevB.108.174302\">https://doi.org/10.1103/PhysRevB.108.174302</a>.","mla":"Ouyang, Niuchang, et al. “Role of High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide AgX (X=Cl,Br, I).” <i>Physical Review B</i>, vol. 108, no. 17, 174302, American Physical Society, 2023, doi:<a href=\"https://doi.org/10.1103/PhysRevB.108.174302\">10.1103/PhysRevB.108.174302</a>."},"isi":1},{"corr_author":"1","month":"10","title":"BingqingCheng/solubility: V1.0","related_material":{"record":[{"relation":"used_in_publication","status":"public","id":"14603"}]},"has_accepted_license":"1","oa_version":"Published Version","_id":"14619","oa":1,"publisher":"Zenodo","article_processing_charge":"No","author":[{"first_name":"Bingqing","full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632","last_name":"Cheng"}],"citation":{"mla":"Cheng, Bingqing. <i>BingqingCheng/Solubility: V1.0</i>. Zenodo, 2023, doi:<a href=\"https://doi.org/10.5281/ZENODO.8398094\">10.5281/ZENODO.8398094</a>.","chicago":"Cheng, Bingqing. “BingqingCheng/Solubility: V1.0.” Zenodo, 2023. <a href=\"https://doi.org/10.5281/ZENODO.8398094\">https://doi.org/10.5281/ZENODO.8398094</a>.","ieee":"B. Cheng, “BingqingCheng/solubility: V1.0.” Zenodo, 2023.","apa":"Cheng, B. (2023). BingqingCheng/solubility: V1.0. Zenodo. <a href=\"https://doi.org/10.5281/ZENODO.8398094\">https://doi.org/10.5281/ZENODO.8398094</a>","ista":"Cheng B. 2023. BingqingCheng/solubility: V1.0, Zenodo, <a href=\"https://doi.org/10.5281/ZENODO.8398094\">10.5281/ZENODO.8398094</a>.","short":"B. Cheng, (2023).","ama":"Cheng B. BingqingCheng/solubility: V1.0. 2023. doi:<a href=\"https://doi.org/10.5281/ZENODO.8398094\">10.5281/ZENODO.8398094</a>"},"abstract":[{"lang":"eng","text":"Data underlying the publication \"A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals\" (DOI https://doi.org/10.1063/5.0173341)."}],"year":"2023","main_file_link":[{"url":"https://doi.org/10.5281/zenodo.8398094","open_access":"1"}],"date_updated":"2026-08-07T11:07:45Z","status":"public","type":"research_data_reference","ddc":["530"],"day":"02","doi":"10.5281/ZENODO.8398094","date_created":"2023-11-28T08:32:18Z","date_published":"2023-10-02T00:00:00Z","department":[{"_id":"BiCh"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87"},{"publication_status":"published","citation":{"short":"R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical Society 145 (2023) 14894–14902.","ama":"Bunting R, Wodaczek F, Torabi T, Cheng B. Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. <i>Journal of the American Chemical Society</i>. 2023;145(27):14894-14902. doi:<a href=\"https://doi.org/10.1021/jacs.3c04030\">10.1021/jacs.3c04030</a>","chicago":"Bunting, Rhys, Felix Wodaczek, Tina Torabi, and Bingqing Cheng. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.” <i>Journal of the American Chemical Society</i>. American Chemical Society, 2023. <a href=\"https://doi.org/10.1021/jacs.3c04030\">https://doi.org/10.1021/jacs.3c04030</a>.","mla":"Bunting, Rhys, et al. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.” <i>Journal of the American Chemical Society</i>, vol. 145, no. 27, American Chemical Society, 2023, pp. 14894–902, doi:<a href=\"https://doi.org/10.1021/jacs.3c04030\">10.1021/jacs.3c04030</a>.","ieee":"R. Bunting, F. Wodaczek, T. Torabi, and B. Cheng, “Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane,” <i>Journal of the American Chemical Society</i>, vol. 145, no. 27. American Chemical Society, pp. 14894–14902, 2023.","apa":"Bunting, R., Wodaczek, F., Torabi, T., &#38; Cheng, B. (2023). Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. <i>Journal of the American Chemical Society</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/jacs.3c04030\">https://doi.org/10.1021/jacs.3c04030</a>","ista":"Bunting R, Wodaczek F, Torabi T, Cheng B. 2023. Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American Chemical Society. 145(27), 14894–14902."},"isi":1,"article_processing_charge":"Yes (via OA deal)","quality_controlled":"1","oa":1,"oa_version":"Published Version","issue":"27","has_accepted_license":"1","language":[{"iso":"eng"}],"month":"06","title":"Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane","supplementarymaterial":"yes","researchdata_availability":"no","pmid":1,"publication_identifier":{"issn":["0002-7863"],"eissn":["1520-5126"]},"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","keyword":["Colloid and Surface Chemistry","Biochemistry","General Chemistry","Catalysis"],"date_created":"2023-07-12T09:16:40Z","doi":"10.1021/jacs.3c04030","type":"journal_article","article_type":"original","scopus_import":"1","volume":145,"file_date_updated":"2023-07-12T10:22:04Z","year":"2023","page":"14894-14902","abstract":[{"text":"Physical catalysts often have multiple sites where reactions can take place. One prominent example is single-atom alloys, where the reactive dopant atoms can preferentially locate in the bulk or at different sites on the surface of the nanoparticle. However, ab initio modeling of catalysts usually only considers one site of the catalyst, neglecting the effects of multiple sites. Here, nanoparticles of copper doped with single-atom rhodium or palladium are modeled for the dehydrogenation of propane. Single-atom alloy nanoparticles are simulated at 400–600 K, using machine learning potentials trained on density functional theory calculations, and then the occupation of different single-atom active sites is identified using a similarity kernel. Further, the turnover frequency for all possible sites is calculated for propane dehydrogenation to propene through microkinetic modeling using density functional theory calculations. The total turnover frequencies of the whole nanoparticle are then described from both the population and the individual turnover frequency of each site. Under operating conditions, rhodium as a dopant is found to almost exclusively occupy (111) surface sites while palladium as a dopant occupies a greater variety of facets. Undercoordinated dopant surface sites are found to tend to be more reactive for propane dehydrogenation compared to the (111) surface. It is found that considering the dynamics of the single-atom alloy nanoparticle has a profound effect on the calculated catalytic activity of single-atom alloys by several orders of magnitude.","lang":"eng"}],"author":[{"last_name":"Bunting","id":"91deeae8-1207-11ec-b130-c194ad5b50c6","orcid":"0000-0001-6928-074X","first_name":"Rhys","full_name":"Bunting, Rhys"},{"first_name":"Felix","full_name":"Wodaczek, Felix","id":"8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e","orcid":"0009-0000-1457-795X","last_name":"Wodaczek"},{"first_name":"Tina","full_name":"Torabi, Tina","last_name":"Torabi"},{"orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","full_name":"Cheng, Bingqing","first_name":"Bingqing"}],"publisher":"American Chemical Society","_id":"13216","file":[{"file_id":"13219","date_created":"2023-07-12T10:22:04Z","creator":"cchlebak","checksum":"e07d5323f9c0e5cbd1ad6453f29440ab","date_updated":"2023-07-12T10:22:04Z","file_size":3155843,"content_type":"application/pdf","access_level":"open_access","relation":"main_file","success":1,"file_name":"2023_JACS_Bunting.pdf"}],"acknowledgement":"B.C. acknowledges resources provided by the Cambridge Tier2 system operated by the University of Cambridge Research\r\nComputing Service funded by EPSRC Tier-2 capital grant EP/\r\nP020259/1.","corr_author":"1","publication":"Journal of the American Chemical Society","department":[{"_id":"MaIb"},{"_id":"BiCh"}],"das_tickbox":"0","date_published":"2023-06-30T00:00:00Z","day":"30","intvolume":"       145","ddc":["540"],"tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"status":"public","external_id":{"pmid":["37390457"],"isi":["001020623900001"]},"date_updated":"2026-08-07T11:37:26Z"},{"publication":"Nature Physics","department":[{"_id":"BiCh"}],"das_tickbox":"1","date_updated":"2026-08-07T11:34:35Z","external_id":{"isi":["000996921200001"]},"status":"public","intvolume":"        19","day":"01","date_published":"2023-09-01T00:00:00Z","publisher":"Springer Nature","abstract":[{"lang":"eng","text":"Under high pressures and temperatures, molecular systems with substantial polarization charges, such as ammonia and water, are predicted to form superionic phases and dense fluid states with dissociating molecules and high electrical conductivity. This behaviour potentially plays a role in explaining the origin of the multipolar magnetic fields of Uranus and Neptune, whose mantles are thought to result from a mixture of H2O, NH3 and CH4 ices. Determining the stability domain, melting curve and electrical conductivity of these superionic phases is therefore crucial for modelling planetary interiors and dynamos. Here we report the melting curve of superionic ammonia up to 300 GPa from laser-driven shock compression of pre-compressed samples and atomistic calculations. We show that ammonia melts at lower temperatures than water above 100 GPa and that fluid ammonia’s electrical conductivity exceeds that of water at conditions predicted by hot, super-adiabatic models for Uranus and Neptune, and enhances the conductivity in their fluid water-rich dynamo layers."}],"author":[{"last_name":"Hernandez","first_name":"J.-A.","full_name":"Hernandez, J.-A."},{"id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","orcid":"0000-0002-1838-2129","last_name":"Bethkenhagen","first_name":"Mandy","full_name":"Bethkenhagen, Mandy"},{"first_name":"S.","full_name":"Ninet, S.","last_name":"Ninet"},{"first_name":"M.","full_name":"French, M.","last_name":"French"},{"first_name":"A.","full_name":"Benuzzi-Mounaix, A.","last_name":"Benuzzi-Mounaix"},{"last_name":"Datchi","full_name":"Datchi, F.","first_name":"F."},{"full_name":"Guarguaglini, M.","first_name":"M.","last_name":"Guarguaglini"},{"first_name":"F.","full_name":"Lefevre, F.","last_name":"Lefevre"},{"last_name":"Occelli","first_name":"F.","full_name":"Occelli, F."},{"last_name":"Redmer","first_name":"R.","full_name":"Redmer, R."},{"last_name":"Vinci","full_name":"Vinci, T.","first_name":"T."},{"full_name":"Ravasio, A.","first_name":"A.","last_name":"Ravasio"}],"year":"2023","page":"1280-1285","acknowledgement":"We acknowledge the crucial contribution of the LULI2000 laser and support teams to the success of the experiments. We also thank S. Brygoo and P. Loubeyre for useful discussions. This research was supported by the French National Research Agency (ANR) through the projects POMPEI (grant no. ANR-16-CE31-0008) and SUPER-ICES (grant ANR-15-CE30-008-01), and by the PLAS@PAR Federation. M.F. and R.R. gratefully acknowledge support by the DFG within the Research Unit FOR 2440. M.B. was supported by the European Union within the Marie Skłodowska-Curie actions (xICE grant 894725) and the NOMIS foundation. The DFT-MD calculations were performed at the North-German Supercomputing Alliance facilities.","_id":"13118","publication_identifier":{"issn":["1745-2473"],"eissn":["1745-2481"]},"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","researchdata_availability":"yes","article_type":"original","scopus_import":"1","volume":19,"type":"journal_article","doi":"10.1038/s41567-023-02074-8","date_created":"2023-06-04T22:01:02Z","quality_controlled":"1","article_processing_charge":"No","citation":{"short":"J.-A. Hernandez, M. Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix, F. Datchi, M. Guarguaglini, F. Lefevre, F. Occelli, R. Redmer, T. Vinci, A. Ravasio, Nature Physics 19 (2023) 1280–1285.","ama":"Hernandez J-A, Bethkenhagen M, Ninet S, et al. Melting curve of superionic ammonia at planetary interior conditions. <i>Nature Physics</i>. 2023;19:1280-1285. doi:<a href=\"https://doi.org/10.1038/s41567-023-02074-8\">10.1038/s41567-023-02074-8</a>","chicago":"Hernandez, J.-A., Mandy Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix, F. Datchi, M. Guarguaglini, et al. “Melting Curve of Superionic Ammonia at Planetary Interior Conditions.” <i>Nature Physics</i>. Springer Nature, 2023. <a href=\"https://doi.org/10.1038/s41567-023-02074-8\">https://doi.org/10.1038/s41567-023-02074-8</a>.","mla":"Hernandez, J. A., et al. “Melting Curve of Superionic Ammonia at Planetary Interior Conditions.” <i>Nature Physics</i>, vol. 19, Springer Nature, 2023, pp. 1280–85, doi:<a href=\"https://doi.org/10.1038/s41567-023-02074-8\">10.1038/s41567-023-02074-8</a>.","ista":"Hernandez J-A, Bethkenhagen M, Ninet S, French M, Benuzzi-Mounaix A, Datchi F, Guarguaglini M, Lefevre F, Occelli F, Redmer R, Vinci T, Ravasio A. 2023. Melting curve of superionic ammonia at planetary interior conditions. Nature Physics. 19, 1280–1285.","apa":"Hernandez, J.-A., Bethkenhagen, M., Ninet, S., French, M., Benuzzi-Mounaix, A., Datchi, F., … Ravasio, A. (2023). Melting curve of superionic ammonia at planetary interior conditions. <i>Nature Physics</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41567-023-02074-8\">https://doi.org/10.1038/s41567-023-02074-8</a>","ieee":"J.-A. Hernandez <i>et al.</i>, “Melting curve of superionic ammonia at planetary interior conditions,” <i>Nature Physics</i>, vol. 19. Springer Nature, pp. 1280–1285, 2023."},"isi":1,"publication_status":"published","month":"09","supplementarymaterial":"yes","title":"Melting curve of superionic ammonia at planetary interior conditions","dataavailabilitystatement":"Data supporting this study are available in the Supplementary Information, from the online repository (ref 66) and from the corresponding author upon request.\r\n66. Hernandez, J.-A. Melting curve of superionic ammonia at planetary interior conditions. OSF https://doi.org/10.17605/OSF.IO/DETZM (2023).","language":[{"iso":"eng"}],"related_material":{"link":[{"url":"https://doi.org/10.1038/s41567-023-02130-3","relation":"erratum"}]},"oa_version":"None"},{"language":[{"iso":"eng"}],"supplementarymaterial":"no","month":"04","title":"Ab initio calculation of the reflectivity of molecular fluids under shock compression","oa_version":"None","issue":"13","citation":{"short":"M. French, M. Bethkenhagen, A. Ravasio, J.A. Hernandez, Physical Review B 107 (2023).","ama":"French M, Bethkenhagen M, Ravasio A, Hernandez JA. Ab initio calculation of the reflectivity of molecular fluids under shock compression. <i>Physical Review B</i>. 2023;107(13). doi:<a href=\"https://doi.org/10.1103/PhysRevB.107.134109\">10.1103/PhysRevB.107.134109</a>","mla":"French, Martin, et al. “Ab Initio Calculation of the Reflectivity of Molecular Fluids under Shock Compression.” <i>Physical Review B</i>, vol. 107, no. 13, 134109, American Physical Society, 2023, doi:<a href=\"https://doi.org/10.1103/PhysRevB.107.134109\">10.1103/PhysRevB.107.134109</a>.","chicago":"French, Martin, Mandy Bethkenhagen, Alessandra Ravasio, and Jean Alexis Hernandez. “Ab Initio Calculation of the Reflectivity of Molecular Fluids under Shock Compression.” <i>Physical Review B</i>. American Physical Society, 2023. <a href=\"https://doi.org/10.1103/PhysRevB.107.134109\">https://doi.org/10.1103/PhysRevB.107.134109</a>.","apa":"French, M., Bethkenhagen, M., Ravasio, A., &#38; Hernandez, J. A. (2023). Ab initio calculation of the reflectivity of molecular fluids under shock compression. <i>Physical Review B</i>. American Physical Society. <a href=\"https://doi.org/10.1103/PhysRevB.107.134109\">https://doi.org/10.1103/PhysRevB.107.134109</a>","ieee":"M. French, M. Bethkenhagen, A. Ravasio, and J. A. Hernandez, “Ab initio calculation of the reflectivity of molecular fluids under shock compression,” <i>Physical Review B</i>, vol. 107, no. 13. American Physical Society, 2023.","ista":"French M, Bethkenhagen M, Ravasio A, Hernandez JA. 2023. Ab initio calculation of the reflectivity of molecular fluids under shock compression. Physical Review B. 107(13), 134109."},"isi":1,"quality_controlled":"1","article_processing_charge":"No","publication_status":"published","type":"journal_article","volume":107,"article_type":"original","scopus_import":"1","date_created":"2023-05-21T22:01:04Z","doi":"10.1103/PhysRevB.107.134109","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"researchdata_availability":"no","acknowledgement":"We thank R. Redmer for helpful discussions. M.F. acknowledges support by the Deutsche Forschungsgemeinschaft (DFG) within the FOR 2440. M.B. gratefully acknowledges support by the European Horizon 2020 programme within the Marie Skłodowska-Curie actions (xICE Grant No. 894725) and the NOMIS foundation. A.R. and J.-A.H. acknowledge support form the French National Research Agency (ANR) through the projects POMPEI (Grant No. ANR-16-CE31-0008) and SUPER-ICES (Grant No. ANR-15-CE30-008-01). The ab initio calculations were performed at the NorthGerman Supercomputing Alliance (HLRN) facilities. ","_id":"13039","article_number":"134109","author":[{"first_name":"Martin","full_name":"French, Martin","last_name":"French"},{"first_name":"Mandy","full_name":"Bethkenhagen, Mandy","last_name":"Bethkenhagen","id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","orcid":"0000-0002-1838-2129"},{"first_name":"Alessandra","full_name":"Ravasio, Alessandra","last_name":"Ravasio"},{"last_name":"Hernandez","full_name":"Hernandez, Jean Alexis","first_name":"Jean Alexis"}],"abstract":[{"text":"We calculate reflectivities of dynamically compressed water, water-ethanol mixtures, and ammonia at infrared and optical wavelengths with density functional theory and molecular dynamics simulations. The influence of the exchange-correlation functional on the results is examined in detail. Our findings indicate that the consistent use of the HSE hybrid functional reproduces experimental results much better than the commonly used PBE functional. The HSE functional offers not only a more accurate description of the electronic band gap but also shifts the onset of molecular dissociation in the molecular dynamics simulations to significantly higher pressures. We also highlight the importance of using accurate reference standards in reflectivity experiments and reanalyze infrared and optical reflectivity data from recent experiments. Thus, our combined theoretical and experimental work explains and resolves lingering discrepancies between calculations and measurements for the investigated molecular substances under shock compression.","lang":"eng"}],"publisher":"American Physical Society","year":"2023","status":"public","external_id":{"isi":["000974672600001"]},"date_updated":"2026-08-07T11:29:21Z","date_published":"2023-04-01T00:00:00Z","intvolume":"       107","day":"01","das_tickbox":"0","publication":"Physical Review B","department":[{"_id":"BiCh"}]}]