[{"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.","issue":"7","article_number":"128","type":"journal_article","article_processing_charge":"Yes (in subscription journal)","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."}],"year":"2023","has_accepted_license":"1","intvolume":"       190","title":"Eigenstate thermalisation hypothesis for translation invariant spin systems","related_material":{"record":[{"id":"20575","relation":"dissertation_contains","status":"public"},{"relation":"dissertation_contains","status":"public","id":"19540"}]},"publication":"Journal of Statistical Physics","month":"07","file":[{"file_id":"13325","access_level":"open_access","date_updated":"2023-07-31T07:49:31Z","file_name":"2023_JourStatPhysics_Sugimoto.pdf","creator":"dernst","success":1,"relation":"main_file","file_size":612755,"date_created":"2023-07-31T07:49:31Z","checksum":"c2ef6b2aecfee1ad6d03fab620507c2c","content_type":"application/pdf"}],"date_updated":"2026-07-29T13:18:16Z","arxiv":1,"date_created":"2023-07-30T22:01:02Z","day":"21","ddc":["510","530"],"ec_funded":1,"_id":"13317","scopus_import":"1","oa_version":"Published Version","language":[{"iso":"eng"}],"fulldoi":"https://doi.org/10.1007/s10955-023-03132-4","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa":1,"publication_status":"published","tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"volume":190,"project":[{"grant_number":"101020331","_id":"62796744-2b32-11ec-9570-940b20777f1d","name":"Random matrices beyond Wigner-Dyson-Mehta","call_identifier":"H2020"}],"article_type":"original","date_published":"2023-07-21T00:00:00Z","publication_identifier":{"eissn":["1572-9613"],"issn":["0022-4715"]},"external_id":{"arxiv":["2304.04213"],"isi":["001035677200002"]},"doi":"10.1007/s10955-023-03132-4","file_date_updated":"2023-07-31T07:49:31Z","department":[{"_id":"LaEr"}],"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>.","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.","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>","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>.","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>","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.","short":"S. Sugimoto, S.J. Henheik, V. Riabov, L. Erdös, Journal of Statistical Physics 190 (2023)."},"isi":1,"author":[{"full_name":"Sugimoto, Shoki","first_name":"Shoki","last_name":"Sugimoto"},{"last_name":"Henheik","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","orcid":"0000-0003-1106-327X","full_name":"Henheik, Sven Joscha","first_name":"Sven Joscha"},{"last_name":"Riabov","id":"1949f904-edfb-11eb-afb5-e2dfddabb93b","full_name":"Riabov, Volodymyr","first_name":"Volodymyr"},{"id":"4DBD5372-F248-11E8-B48F-1D18A9856A87","last_name":"Erdös","orcid":"0000-0001-5366-9603","first_name":"László","full_name":"Erdös, László"}],"status":"public","publisher":"Springer Nature"},{"doi":"10.1017/fms.2023.70","file_date_updated":"2023-09-20T11:09:35Z","department":[{"_id":"LaEr"},{"_id":"GradSch"}],"article_type":"original","date_published":"2023-08-23T00:00:00Z","external_id":{"isi":["001051980200001"],"arxiv":["2301.05181"]},"publication_identifier":{"eissn":["2050-5094"]},"status":"public","publisher":"Cambridge University Press","quality_controlled":"1","citation":{"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>.","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>","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.","short":"G. Cipolloni, L. Erdös, S.J. Henheik, O. Kolupaiev, Forum of Mathematics, Sigma 11 (2023).","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.","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>"},"isi":1,"author":[{"id":"42198EFA-F248-11E8-B48F-1D18A9856A87","last_name":"Cipolloni","orcid":"0000-0002-4901-7992","first_name":"Giorgio","full_name":"Cipolloni, Giorgio"},{"id":"4DBD5372-F248-11E8-B48F-1D18A9856A87","last_name":"Erdös","orcid":"0000-0001-5366-9603","first_name":"László","full_name":"Erdös, László"},{"last_name":"Henheik","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","orcid":"0000-0003-1106-327X","full_name":"Henheik, Sven Joscha","first_name":"Sven Joscha"},{"id":"149b70d4-896a-11ed-bdf8-8c63fd44ca61","last_name":"Kolupaiev","orcid":"0000-0003-1491-4623","first_name":"Oleksii","full_name":"Kolupaiev, Oleksii"}],"_id":"14343","scopus_import":"1","oa_version":"Published Version","language":[{"iso":"eng"}],"corr_author":"1","day":"23","date_created":"2023-09-17T22:01:09Z","ddc":["510"],"ec_funded":1,"oa":1,"publication_status":"published","volume":11,"tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"project":[{"grant_number":"101020331","call_identifier":"H2020","name":"Random matrices beyond Wigner-Dyson-Mehta","_id":"62796744-2b32-11ec-9570-940b20777f1d"}],"fulldoi":"https://doi.org/10.1017/fms.2023.70","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","has_accepted_license":"1","title":"Gaussian fluctuations in the equipartition principle for Wigner matrices","intvolume":"        11","related_material":{"record":[{"relation":"dissertation_contains","status":"public","id":"19540"}]},"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"}],"year":"2023","publication":"Forum of Mathematics, Sigma","month":"08","file":[{"creator":"dernst","relation":"main_file","success":1,"date_created":"2023-09-20T11:09:35Z","file_size":852652,"content_type":"application/pdf","checksum":"eb747420e6a88a7796fa934151957676","access_level":"open_access","file_id":"14352","file_name":"2023_ForumMathematics_Cipolloni.pdf","date_updated":"2023-09-20T11:09:35Z"}],"arxiv":1,"date_updated":"2026-07-29T13:18:16Z","article_number":"e74","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.","article_processing_charge":"Yes","type":"journal_article"},{"year":"2023","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)."}],"related_material":{"record":[{"relation":"dissertation_contains","status":"public","id":"19540"}]},"has_accepted_license":"1","intvolume":"        56","title":"Creation rate of Dirac particles at a point source","file":[{"date_updated":"2023-10-16T07:07:24Z","file_name":"2023_JourPhysics_Henheik.pdf","file_id":"14429","access_level":"open_access","checksum":"5b68de147dd4c608b71a6e0e844d2ce9","content_type":"application/pdf","file_size":721399,"date_created":"2023-10-16T07:07:24Z","success":1,"relation":"main_file","creator":"dernst"}],"month":"10","date_updated":"2026-07-29T13:18:16Z","arxiv":1,"publication":"Journal of Physics A: Mathematical and Theoretical","issue":"44","acknowledgement":"J H gratefully acknowledges partial financial support by the ERC Advanced Grant 'RMTBeyond' No. 101020331.","article_number":"445201","type":"journal_article","article_processing_charge":"Yes (via OA deal)","date_published":"2023-10-11T00:00:00Z","external_id":{"arxiv":["2211.16606"],"isi":["001080908000001"]},"publication_identifier":{"issn":["1751-8113"],"eissn":["1751-8121"]},"article_type":"original","file_date_updated":"2023-10-16T07:07:24Z","doi":"10.1088/1751-8121/acfe62","department":[{"_id":"GradSch"},{"_id":"LaEr"}],"author":[{"full_name":"Henheik, Sven Joscha","first_name":"Sven Joscha","orcid":"0000-0003-1106-327X","last_name":"Henheik","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb"},{"last_name":"Tumulka","full_name":"Tumulka, Roderich","first_name":"Roderich"}],"quality_controlled":"1","citation":{"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>.","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.","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.","short":"S.J. Henheik, R. Tumulka, Journal of Physics A: Mathematical and Theoretical 56 (2023).","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>"},"isi":1,"publisher":"IOP Publishing","status":"public","ec_funded":1,"ddc":["510"],"date_created":"2023-10-12T12:42:53Z","day":"11","scopus_import":"1","corr_author":"1","language":[{"iso":"eng"}],"oa_version":"Published Version","_id":"14421","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","fulldoi":"https://doi.org/10.1088/1751-8121/acfe62","tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"project":[{"_id":"62796744-2b32-11ec-9570-940b20777f1d","name":"Random matrices beyond Wigner-Dyson-Mehta","call_identifier":"H2020","grant_number":"101020331"}],"volume":56,"oa":1,"publication_status":"published"},{"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.","article_number":"1104","das_tickbox":"1","supplementarymaterial":"no","type":"journal_article","pmid":1,"article_processing_charge":"No","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"}],"year":"2023","has_accepted_license":"1","title":"Thermodynamics of diamond formation from hydrocarbon mixtures in planets","intvolume":"        14","publication":"Nature Communications","month":"02","file":[{"creator":"cchlebak","relation":"main_file","success":1,"date_created":"2023-03-07T10:58:00Z","file_size":1946443,"content_type":"application/pdf","checksum":"5ff61ad21511950c15abb73b18613883","access_level":"open_access","file_id":"12713","file_name":"2023_NatComm_Cheng.pdf","date_updated":"2023-03-07T10:58:00Z"}],"researchdata_availability":"yes","date_updated":"2026-08-07T10:50:07Z","day":"27","date_created":"2023-03-05T23:01:04Z","ddc":["540"],"_id":"12702","scopus_import":"1","language":[{"iso":"eng"}],"oa_version":"Published Version","corr_author":"1","fulldoi":"https://doi.org/10.1038/s41467-023-36841-1","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","publication_status":"published","oa":1,"tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"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","project":[{"_id":"9B861AAC-BA93-11EA-9121-9846C619BF3A","name":"NOMIS Fellowship Program"}],"volume":14,"article_type":"original","date_published":"2023-02-27T00:00:00Z","publication_identifier":{"eissn":["2041-1723"]},"external_id":{"isi":["000939678300002"],"pmid":["36843123"]},"file_date_updated":"2023-03-07T10:58:00Z","doi":"10.1038/s41467-023-36841-1","department":[{"_id":"BiCh"}],"quality_controlled":"1","isi":1,"citation":{"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.","short":"B. Cheng, S. Hamel, M. Bethkenhagen, Nature Communications 14 (2023).","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>.","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>","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>","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."},"author":[{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","orcid":"0000-0002-3584-9632","first_name":"Bingqing","full_name":"Cheng, Bingqing"},{"last_name":"Hamel","full_name":"Hamel, Sebastien","first_name":"Sebastien"},{"last_name":"Bethkenhagen","id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","orcid":"0000-0002-1838-2129","full_name":"Bethkenhagen, Mandy","first_name":"Mandy"}],"status":"public","publisher":"Springer Nature"},{"has_accepted_license":"1","intvolume":"       158","title":"Computing chemical potentials of adsorbed or confined fluids","related_material":{"link":[{"relation":"software","url":"https://github.com/BingqingCheng/mu-adsorption"},{"relation":"software","url":"https://github.com/BingqingCheng/S0"}]},"abstract":[{"lang":"eng","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."}],"year":"2023","publication":"The Journal of Chemical Physics","file":[{"file_name":"2023_JourChemicalPhysics_Schmid.pdf","date_updated":"2023-05-08T07:44:49Z","access_level":"open_access","file_id":"12918","checksum":"4ab8c965f2fa4e17920bfa846847f137","content_type":"application/pdf","date_created":"2023-05-08T07:44:49Z","file_size":6499468,"relation":"main_file","success":1,"creator":"dernst"}],"month":"04","researchdata_availability":"yes","date_updated":"2026-08-07T10:55:19Z","arxiv":1,"article_number":"161101 ","das_tickbox":"1","supplementarymaterial":"yes","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.","issue":"16","article_processing_charge":"No","type":"journal_article","pmid":1,"file_date_updated":"2023-05-08T07:44:49Z","doi":"10.1063/5.0146711","department":[{"_id":"BiCh"}],"article_type":"original","date_published":"2023-04-24T00:00:00Z","external_id":{"isi":["001010676000010"],"arxiv":["2302.01297"],"pmid":["37093149"]},"publication_identifier":{"eissn":["1089-7690"]},"status":"public","publisher":"AIP Publishing","quality_controlled":"1","isi":1,"citation":{"ista":"Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 158(16), 161101.","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>.","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>","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>","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>.","short":"R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).","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."},"author":[{"last_name":"Schmid","first_name":"Rochus","full_name":"Schmid, Rochus"},{"last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632","full_name":"Cheng, Bingqing","first_name":"Bingqing"}],"_id":"12912","scopus_import":"1","corr_author":"1","language":[{"iso":"eng"}],"oa_version":"Published Version","day":"24","date_created":"2023-05-07T22:01:03Z","ddc":["540"],"oa":1,"publication_status":"published","tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"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.","volume":158,"fulldoi":"https://doi.org/10.1063/5.0146711","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345"},{"department":[{"_id":"BiCh"}],"file_date_updated":"2023-05-02T07:17:05Z","doi":"10.1039/d3sc00841j","article_type":"original","external_id":{"isi":["000971508100001"]},"publication_identifier":{"eissn":["2041-6539"],"issn":["2041-6520"]},"date_published":"2023-04-10T00:00:00Z","status":"public","publisher":"Royal Society of Chemistry","isi":1,"citation":{"short":"K. Chen, C. Kunkel, B. Cheng, K. Reuter, J.T. Margraf, Chemical Science (2023).","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>","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>.","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>","ista":"Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. 2023. Physics-inspired machine learning of localized intensive properties. Chemical Science.","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>."},"quality_controlled":"1","author":[{"last_name":"Chen","id":"c636c5ca-e8b8-11ed-b2d4-cc2c37613a8d","full_name":"Chen, Ke","first_name":"Ke"},{"first_name":"Christian","full_name":"Kunkel, Christian","last_name":"Kunkel"},{"orcid":"0000-0002-3584-9632","last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","first_name":"Bingqing"},{"last_name":"Reuter","first_name":"Karsten","full_name":"Reuter, Karsten"},{"last_name":"Margraf","full_name":"Margraf, Johannes T.","first_name":"Johannes T."}],"_id":"12879","language":[{"iso":"eng"}],"oa_version":"Published Version","scopus_import":"1","day":"10","date_created":"2023-04-30T22:01:06Z","ddc":["000","540"],"publication_status":"published","oa":1,"tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/3.0/legalcode","short":"CC BY (3.0)","name":"Creative Commons Attribution 3.0 Unported (CC BY 3.0)","image":"/images/cc_by.png"},"dataavailabilitystatement":"Data and code for this paper are publicly available at https://gitlab.mpcdf.mpg.de/kchen/localized-intensive-property-prediciton.git.","fulldoi":"https://doi.org/10.1039/d3sc00841j","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","title":"Physics-inspired machine learning of localized intensive properties","has_accepted_license":"1","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."}],"year":"2023","publication":"Chemical Science","researchdata_availability":"yes","date_updated":"2026-08-07T10:53:37Z","file":[{"success":1,"relation":"main_file","creator":"dernst","checksum":"5eeec69a51e192dcd94b955d84423836","content_type":"application/pdf","file_size":1515446,"date_created":"2023-05-02T07:17:05Z","file_id":"12883","access_level":"open_access","date_updated":"2023-05-02T07:17:05Z","file_name":"2023_ChemialScience_Chen.pdf"}],"month":"04","supplementarymaterial":"yes","das_tickbox":"1","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.","article_processing_charge":"No","type":"journal_article"},{"publisher":"Springer Nature","status":"public","author":[{"id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","last_name":"Zeng","orcid":"0000-0001-5126-4928","first_name":"Zezhu","full_name":"Zeng, Zezhu"},{"full_name":"Wodaczek, Felix","first_name":"Felix","last_name":"Wodaczek","id":"8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e","orcid":"0009-0000-1457-795X"},{"full_name":"Liu, Keyang","first_name":"Keyang","last_name":"Liu"},{"last_name":"Stein","full_name":"Stein, Frederick","first_name":"Frederick"},{"first_name":"Jürg","full_name":"Hutter, Jürg","last_name":"Hutter"},{"last_name":"Chen","first_name":"Ji","full_name":"Chen, Ji"},{"full_name":"Cheng, Bingqing","first_name":"Bingqing","orcid":"0000-0002-3584-9632","last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9"}],"isi":1,"citation":{"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>.","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.","short":"Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature Communications 14 (2023).","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>.","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>"},"quality_controlled":"1","department":[{"_id":"BiCh"},{"_id":"GradSch"}],"doi":"10.1038/s41467-023-41865-8","file_date_updated":"2023-10-16T07:34:49Z","publication_identifier":{"eissn":["2041-1723"]},"external_id":{"isi":["001084354900008"],"pmid":["37783698"],"arxiv":["2303.07433"]},"date_published":"2023-10-02T00:00:00Z","article_type":"original","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).","tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"volume":14,"project":[{"grant_number":"101034413","call_identifier":"H2020","name":"IST-BRIDGE: International postdoctoral program","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c"}],"publication_status":"published","oa":1,"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","fulldoi":"https://doi.org/10.1038/s41467-023-41865-8","language":[{"iso":"eng"}],"oa_version":"Published Version","corr_author":"1","scopus_import":"1","_id":"14425","ec_funded":1,"ddc":["540","000"],"day":"02","date_created":"2023-10-15T22:01:10Z","researchdata_availability":"yes","arxiv":1,"date_updated":"2026-08-07T11:00:29Z","month":"10","file":[{"content_type":"application/pdf","checksum":"7d1dffd36b672ec679f08f70ce79da87","date_created":"2023-10-16T07:34:49Z","file_size":3194116,"relation":"main_file","success":1,"creator":"dernst","file_name":"2023_NatureComm_Zeng.pdf","date_updated":"2023-10-16T07:34:49Z","access_level":"open_access","file_id":"14432"}],"publication":"Nature Communications","related_material":{"link":[{"url":"https://github.com/BingqingCheng/TiO2-water","relation":"software"}]},"title":"Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations","intvolume":"        14","has_accepted_license":"1","year":"2023","abstract":[{"lang":"eng","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."}],"article_processing_charge":"Yes","pmid":1,"type":"journal_article","das_tickbox":"1","supplementarymaterial":"yes","article_number":"6131","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."},{"publication_status":"published","oa":1,"tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"volume":159,"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.","fulldoi":"https://doi.org/10.1063/5.0173341","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","_id":"14603","scopus_import":"1","corr_author":"1","language":[{"iso":"eng"}],"oa_version":"Published Version","date_created":"2023-11-26T23:00:54Z","day":"14","ddc":["530","540"],"status":"public","publisher":"AIP Publishing","quality_controlled":"1","isi":1,"citation":{"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>","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>.","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.","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.","short":"A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (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>.","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>"},"author":[{"full_name":"Reinhardt, Aleks","first_name":"Aleks","last_name":"Reinhardt"},{"last_name":"Chew","first_name":"Pin Yu","full_name":"Chew, Pin Yu"},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","orcid":"0000-0002-3584-9632","first_name":"Bingqing","full_name":"Cheng, Bingqing"}],"doi":"10.1063/5.0173341","file_date_updated":"2023-11-28T08:39:06Z","department":[{"_id":"BiCh"}],"article_type":"original","date_published":"2023-11-14T00:00:00Z","publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"external_id":{"pmid":["37962445"],"arxiv":["2308.10886"],"isi":["001137066700001"]},"article_processing_charge":"Yes (in subscription journal)","type":"journal_article","pmid":1,"article_number":"184110","supplementarymaterial":"no","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.","issue":"18","publication":"Journal of Chemical Physics","month":"11","file":[{"content_type":"application/pdf","checksum":"f668ee0d07096eef81159d05bc27aabc","file_size":6276059,"date_created":"2023-11-28T08:39:06Z","relation":"main_file","success":1,"creator":"dernst","date_updated":"2023-11-28T08:39:06Z","file_name":"2023_JourChemicalPhysics_Reinhardt.pdf","file_id":"14620","access_level":"open_access"}],"arxiv":1,"date_updated":"2026-08-07T11:07:46Z","researchdata_availability":"yes","has_accepted_license":"1","title":"A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals","intvolume":"       159","related_material":{"record":[{"id":"14619","status":"public","relation":"research_data"}]},"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."}],"year":"2023"},{"publication_identifier":{"issn":["2470-0045"],"eissn":["2470-0053"]},"external_id":{"isi":["001020265000002"],"pmid":["37464593"],"arxiv":["2301.01545"]},"date_published":"2023-06-14T00:00:00Z","article_type":"original","department":[{"_id":"BiCh"}],"doi":"10.1103/PhysRevE.107.065207","author":[{"first_name":"Maximilian","full_name":"Schörner, Maximilian","last_name":"Schörner"},{"first_name":"Mandy","full_name":"Bethkenhagen, Mandy","orcid":"0000-0002-1838-2129","id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","last_name":"Bethkenhagen"},{"first_name":"Tilo","full_name":"Döppner, Tilo","last_name":"Döppner"},{"last_name":"Kraus","full_name":"Kraus, Dominik","first_name":"Dominik"},{"last_name":"Fletcher","full_name":"Fletcher, Luke B.","first_name":"Luke B."},{"last_name":"Glenzer","full_name":"Glenzer, Siegfried H.","first_name":"Siegfried H."},{"last_name":"Redmer","first_name":"Ronald","full_name":"Redmer, Ronald"}],"isi":1,"citation":{"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>","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>.","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.","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.","short":"M. Schörner, M. Bethkenhagen, T. Döppner, D. Kraus, L.B. Fletcher, S.H. Glenzer, R. Redmer, Physical Review E 107 (2023).","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>.","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>"},"quality_controlled":"1","publisher":"American Physical Society","status":"public","date_created":"2023-07-16T22:01:10Z","day":"14","oa_version":"Preprint","language":[{"iso":"eng"}],"scopus_import":"1","_id":"13231","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","fulldoi":"https://doi.org/10.1103/PhysRevE.107.065207","volume":107,"oa":1,"publication_status":"published","year":"2023","main_file_link":[{"url":"https://doi.org/10.48550/arXiv.2301.01545","open_access":"1"}],"abstract":[{"lang":"eng","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."}],"title":"X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula","intvolume":"       107","researchdata_availability":"no","date_updated":"2026-08-07T10:59:03Z","arxiv":1,"month":"06","publication":"Physical Review E","issue":"6","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.","das_tickbox":"0","supplementarymaterial":"no","article_number":"065207","pmid":1,"type":"journal_article","article_processing_charge":"No"},{"author":[{"last_name":"Ouyang","first_name":"Niuchang","full_name":"Ouyang, Niuchang"},{"orcid":"0000-0001-5126-4928","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","last_name":"Zeng","first_name":"Zezhu","full_name":"Zeng, Zezhu"},{"first_name":"Chen","full_name":"Wang, Chen","last_name":"Wang"},{"last_name":"Wang","full_name":"Wang, Qi","first_name":"Qi"},{"last_name":"Chen","full_name":"Chen, Yue","first_name":"Yue"}],"isi":1,"citation":{"short":"N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).","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.","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>","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>.","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>","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.","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>."},"quality_controlled":"1","publisher":"American Physical Society","status":"public","external_id":{"isi":["001101152500001"]},"publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"date_published":"2023-11-01T00:00:00Z","article_type":"original","department":[{"_id":"BiCh"}],"doi":"10.1103/PhysRevB.108.174302","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","fulldoi":"https://doi.org/10.1103/PhysRevB.108.174302","project":[{"call_identifier":"H2020","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","name":"IST-BRIDGE: International postdoctoral program","grant_number":"101034413"}],"volume":108,"publication_status":"published","ec_funded":1,"day":"01","date_created":"2023-11-26T23:00:54Z","oa_version":"None","corr_author":"1","language":[{"iso":"eng"}],"scopus_import":"1","_id":"14605","date_updated":"2026-08-07T11:09:12Z","researchdata_availability":"no","month":"11","publication":"Physical Review B","year":"2023","abstract":[{"lang":"eng","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."}],"title":"Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I)","intvolume":"       108","type":"journal_article","article_processing_charge":"No","issue":"17","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.","supplementarymaterial":"yes","das_tickbox":"0","article_number":"174302"},{"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","type":"research_data_reference","fulldoi":"https://doi.org/10.5281/ZENODO.8398094","oa":1,"article_processing_charge":"No","ddc":["530"],"day":"02","date_created":"2023-11-28T08:32:18Z","oa_version":"Published Version","corr_author":"1","_id":"14619","month":"10","date_updated":"2026-08-07T11:07:45Z","author":[{"full_name":"Cheng, Bingqing","first_name":"Bingqing","orcid":"0000-0002-3584-9632","last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9"}],"citation":{"ama":"Cheng B. BingqingCheng/solubility: V1.0. 2023. doi:<a href=\"https://doi.org/10.5281/ZENODO.8398094\">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>.","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>.","short":"B. Cheng, (2023).","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>","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>."},"publisher":"Zenodo","status":"public","date_published":"2023-10-02T00:00:00Z","year":"2023","main_file_link":[{"url":"https://doi.org/10.5281/zenodo.8398094","open_access":"1"}],"abstract":[{"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).","lang":"eng"}],"related_material":{"record":[{"id":"14603","status":"public","relation":"used_in_publication"}]},"doi":"10.5281/ZENODO.8398094","department":[{"_id":"BiCh"}],"has_accepted_license":"1","title":"BingqingCheng/solubility: V1.0"},{"fulldoi":"https://doi.org/10.1021/jacs.3c04030","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","oa":1,"publication_status":"published","volume":145,"tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"date_created":"2023-07-12T09:16:40Z","day":"30","ddc":["540"],"_id":"13216","scopus_import":"1","oa_version":"Published Version","language":[{"iso":"eng"}],"corr_author":"1","quality_controlled":"1","citation":{"short":"R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical Society 145 (2023) 14894–14902.","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>","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>.","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>","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.","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>."},"isi":1,"author":[{"first_name":"Rhys","full_name":"Bunting, Rhys","id":"91deeae8-1207-11ec-b130-c194ad5b50c6","last_name":"Bunting","orcid":"0000-0001-6928-074X"},{"first_name":"Felix","full_name":"Wodaczek, Felix","id":"8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e","last_name":"Wodaczek","orcid":"0009-0000-1457-795X"},{"full_name":"Torabi, Tina","first_name":"Tina","last_name":"Torabi"},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","orcid":"0000-0002-3584-9632","first_name":"Bingqing","full_name":"Cheng, Bingqing"}],"page":"14894-14902","status":"public","publisher":"American Chemical Society","article_type":"original","date_published":"2023-06-30T00:00:00Z","external_id":{"pmid":["37390457"],"isi":["001020623900001"]},"publication_identifier":{"eissn":["1520-5126"],"issn":["0002-7863"]},"keyword":["Colloid and Surface Chemistry","Biochemistry","General Chemistry","Catalysis"],"file_date_updated":"2023-07-12T10:22:04Z","doi":"10.1021/jacs.3c04030","department":[{"_id":"MaIb"},{"_id":"BiCh"}],"type":"journal_article","pmid":1,"article_processing_charge":"Yes (via OA deal)","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.","issue":"27","supplementarymaterial":"yes","das_tickbox":"0","publication":"Journal of the American Chemical Society","month":"06","file":[{"date_updated":"2023-07-12T10:22:04Z","file_name":"2023_JACS_Bunting.pdf","file_id":"13219","access_level":"open_access","file_size":3155843,"date_created":"2023-07-12T10:22:04Z","content_type":"application/pdf","checksum":"e07d5323f9c0e5cbd1ad6453f29440ab","creator":"cchlebak","success":1,"relation":"main_file"}],"researchdata_availability":"no","date_updated":"2026-08-07T11:37:26Z","abstract":[{"lang":"eng","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."}],"year":"2023","has_accepted_license":"1","title":"Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane","intvolume":"       145"},{"researchdata_availability":"yes","date_updated":"2026-08-07T11:34:35Z","month":"09","publication":"Nature Physics","related_material":{"link":[{"relation":"erratum","url":"https://doi.org/10.1038/s41567-023-02130-3"}]},"intvolume":"        19","title":"Melting curve of superionic ammonia at planetary interior conditions","year":"2023","abstract":[{"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.","lang":"eng"}],"article_processing_charge":"No","type":"journal_article","supplementarymaterial":"yes","das_tickbox":"1","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.","publisher":"Springer Nature","status":"public","page":"1280-1285","author":[{"full_name":"Hernandez, J.-A.","first_name":"J.-A.","last_name":"Hernandez"},{"last_name":"Bethkenhagen","id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","orcid":"0000-0002-1838-2129","full_name":"Bethkenhagen, Mandy","first_name":"Mandy"},{"last_name":"Ninet","first_name":"S.","full_name":"Ninet, S."},{"last_name":"French","full_name":"French, M.","first_name":"M."},{"last_name":"Benuzzi-Mounaix","first_name":"A.","full_name":"Benuzzi-Mounaix, A."},{"first_name":"F.","full_name":"Datchi, F.","last_name":"Datchi"},{"last_name":"Guarguaglini","full_name":"Guarguaglini, M.","first_name":"M."},{"first_name":"F.","full_name":"Lefevre, F.","last_name":"Lefevre"},{"first_name":"F.","full_name":"Occelli, F.","last_name":"Occelli"},{"last_name":"Redmer","first_name":"R.","full_name":"Redmer, R."},{"full_name":"Vinci, T.","first_name":"T.","last_name":"Vinci"},{"first_name":"A.","full_name":"Ravasio, A.","last_name":"Ravasio"}],"isi":1,"citation":{"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.","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>.","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.","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."},"quality_controlled":"1","department":[{"_id":"BiCh"}],"doi":"10.1038/s41567-023-02074-8","publication_identifier":{"eissn":["1745-2481"],"issn":["1745-2473"]},"external_id":{"isi":["000996921200001"]},"date_published":"2023-09-01T00:00:00Z","article_type":"original","volume":19,"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).","publication_status":"published","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","fulldoi":"https://doi.org/10.1038/s41567-023-02074-8","language":[{"iso":"eng"}],"oa_version":"None","scopus_import":"1","_id":"13118","date_created":"2023-06-04T22:01:02Z","day":"01"},{"abstract":[{"lang":"eng","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."}],"year":"2023","title":"Ab initio calculation of the reflectivity of molecular fluids under shock compression","intvolume":"       107","publication":"Physical Review B","month":"04","date_updated":"2026-08-07T11:29:21Z","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. ","issue":"13","article_number":"134109","das_tickbox":"0","supplementarymaterial":"no","type":"journal_article","article_processing_charge":"No","article_type":"original","date_published":"2023-04-01T00:00:00Z","external_id":{"isi":["000974672600001"]},"publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"doi":"10.1103/PhysRevB.107.134109","department":[{"_id":"BiCh"}],"quality_controlled":"1","citation":{"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.","short":"M. French, M. Bethkenhagen, A. Ravasio, J.A. Hernandez, Physical Review B 107 (2023).","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>","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>.","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,"author":[{"full_name":"French, Martin","first_name":"Martin","last_name":"French"},{"id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","last_name":"Bethkenhagen","orcid":"0000-0002-1838-2129","first_name":"Mandy","full_name":"Bethkenhagen, Mandy"},{"full_name":"Ravasio, Alessandra","first_name":"Alessandra","last_name":"Ravasio"},{"last_name":"Hernandez","first_name":"Jean Alexis","full_name":"Hernandez, Jean Alexis"}],"status":"public","publisher":"American Physical Society","date_created":"2023-05-21T22:01:04Z","day":"01","_id":"13039","scopus_import":"1","oa_version":"None","language":[{"iso":"eng"}],"fulldoi":"https://doi.org/10.1103/PhysRevB.107.134109","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","publication_status":"published","volume":107},{"fulldoi":"https://doi.org/10.1109/access.2023.3237897","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa":1,"publication_status":"published","tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"volume":11,"day":"01","date_created":"2023-08-09T12:09:57Z","ddc":["000"],"_id":"13988","scopus_import":"1","oa_version":"Published Version","corr_author":"1","language":[{"iso":"eng"}],"quality_controlled":"1","citation":{"ista":"Neiheiser R, Inacio G, Rech L, Montez C, Matos M, Rodrigues L. 2023. Practical limitations of Ethereum’s layer-2. IEEE Access. 11, 8651–8662.","mla":"Neiheiser, Ray, et al. “Practical Limitations of Ethereum’s Layer-2.” <i>IEEE Access</i>, vol. 11, IEEE, 2023, pp. 8651–62, doi:<a href=\"https://doi.org/10.1109/access.2023.3237897\">10.1109/access.2023.3237897</a>.","ama":"Neiheiser R, Inacio G, Rech L, Montez C, Matos M, Rodrigues L. Practical limitations of Ethereum’s layer-2. <i>IEEE Access</i>. 2023;11:8651-8662. doi:<a href=\"https://doi.org/10.1109/access.2023.3237897\">10.1109/access.2023.3237897</a>","apa":"Neiheiser, R., Inacio, G., Rech, L., Montez, C., Matos, M., &#38; Rodrigues, L. (2023). Practical limitations of Ethereum’s layer-2. <i>IEEE Access</i>. IEEE. <a href=\"https://doi.org/10.1109/access.2023.3237897\">https://doi.org/10.1109/access.2023.3237897</a>","chicago":"Neiheiser, Ray, Gustavo Inacio, Luciana Rech, Carlos Montez, Miguel Matos, and Luis Rodrigues. “Practical Limitations of Ethereum’s Layer-2.” <i>IEEE Access</i>. IEEE, 2023. <a href=\"https://doi.org/10.1109/access.2023.3237897\">https://doi.org/10.1109/access.2023.3237897</a>.","short":"R. Neiheiser, G. Inacio, L. Rech, C. Montez, M. Matos, L. Rodrigues, IEEE Access 11 (2023) 8651–8662.","ieee":"R. Neiheiser, G. Inacio, L. Rech, C. Montez, M. Matos, and L. Rodrigues, “Practical limitations of Ethereum’s layer-2,” <i>IEEE Access</i>, vol. 11. IEEE, pp. 8651–8662, 2023."},"isi":1,"author":[{"last_name":"Neiheiser","id":"f09651b9-fec0-11ec-b5d8-934aff0e52a4","orcid":"0000-0001-7227-8309","full_name":"Neiheiser, Ray","first_name":"Ray"},{"last_name":"Inacio","full_name":"Inacio, Gustavo","first_name":"Gustavo"},{"full_name":"Rech, Luciana","first_name":"Luciana","last_name":"Rech"},{"last_name":"Montez","full_name":"Montez, Carlos","first_name":"Carlos"},{"first_name":"Miguel","full_name":"Matos, Miguel","last_name":"Matos"},{"last_name":"Rodrigues","full_name":"Rodrigues, Luis","first_name":"Luis"}],"page":"8651-8662","status":"public","publisher":"IEEE","article_type":"original","date_published":"2023-08-01T00:00:00Z","publication_identifier":{"issn":["2169-3536"]},"external_id":{"isi":["000927831000001"]},"keyword":["General Engineering","General Materials Science","General Computer Science","Electrical and Electronic Engineering"],"doi":"10.1109/access.2023.3237897","file_date_updated":"2023-08-22T06:37:48Z","department":[{"_id":"ElKo"}],"type":"journal_article","article_processing_charge":"Yes","acknowledgement":"This work was supported in part by the Coordenação de Aperfeiçoamento de Pessoal de Nivel Superior (CAPES)—Brazil (CAPES), in part by the Fundação para a Ciência e Tecnologia (FCT) under Project UIDB/50021/2020 and Grant 2020.05270.BD, in part by the Project COSMOS (via the Orçamento de Estado (OE) with ref. PTDC/EEI-COM/29271/2017 and via the ‘‘Programa Operacional Regional de Lisboa na sua componente Fundo Europeu de Desenvolvimento Regional (FEDER)’’ with ref. Lisboa-01-0145-FEDER-029271), and in part by the project Angainor with reference LISBOA-01-0145-FEDER-031456 as well as supported by Meta Platforms for the project key Transparency at Scale.","publication":"IEEE Access","month":"08","file":[{"file_name":"2023_IEEEAccess_Neiheiser.pdf","date_updated":"2023-08-22T06:37:48Z","access_level":"open_access","file_id":"14166","content_type":"application/pdf","checksum":"4b80b0ff212edf7e5842fbdd53784432","date_created":"2023-08-22T06:37:48Z","file_size":1289285,"success":1,"relation":"main_file","creator":"dernst"}],"date_updated":"2026-08-12T06:33:48Z","abstract":[{"lang":"eng","text":"Most permissionless blockchains inherently suffer from throughput limitations. Layer-2 systems, such as side-chains or Rollups, have been proposed as a possible strategy to overcome this limitation. Layer-2 systems interact with the main-chain in two ways. First, users can move funds from/to the main-chain to/from the layer-2. Second, layer-2 systems periodically synchronize with the main-chain to keep some form of log of their activity on the main-chain - this log is key for security. Due to this interaction with the main-chain, which is necessary and recurrent, layer-2 systems impose some load on the main-chain. The impact of such load on the main-chain has been, so far, poorly understood. In addition to that, layer-2 approaches typically sacrifice decentralization and security in favor of higher throughput. This paper presents an experimental study that analyzes the current state of Ethereum layer-2 projects. Our goal is to assess the load they impose on Ethereum and to understand their scalability potential in the long-run. Our analysis shows that the impact of any given layer-2 on the main-chain is the result of both technical aspects (how state is logged on the main-chain) and user behavior (how often users decide to transfer funds between the layer-2 and the main-chain). Based on our observations, we infer that without efficient mechanisms that allow users to transfer funds in a secure and fast manner directly from one layer-2 project to another, current layer-2 systems will not be able to scale Ethereum effectively, regardless of their technical solutions. Furthermore, from our results, we conclude that the layer-2 systems that offer similar security guarantees as Ethereum have limited scalability potential, while approaches that offer better performance, sacrifice security and lead to an increase in centralization which runs against the end-goals of permissionless blockchains."}],"year":"2023","has_accepted_license":"1","title":"Practical limitations of Ethereum’s layer-2","intvolume":"        11"},{"file_date_updated":"2023-05-24T16:12:59Z","doi":"10.15479/at:ista:13074","department":[{"_id":"GradSch"},{"_id":"DaAl"},{"_id":"ChLa"}],"date_published":"2023-05-23T00:00:00Z","publication_identifier":{"issn":["2663-337X"]},"publisher":"Institute of Science and Technology Austria","status":"public","author":[{"first_name":"Elena-Alexandra","full_name":"Peste, Elena-Alexandra","id":"32D78294-F248-11E8-B48F-1D18A9856A87","last_name":"Peste"}],"OA_place":"publisher","page":"147","citation":{"chicago":"Krumes, Alexandra. “Efficiency and Generalization of Sparse Neural Networks.” Institute of Science and Technology Austria, 2023. <a href=\"https://doi.org/10.15479/at:ista:13074\">https://doi.org/10.15479/at:ista:13074</a>.","apa":"Krumes, A. (2023). <i>Efficiency and generalization of sparse neural networks</i>. Institute of Science and Technology Austria. <a href=\"https://doi.org/10.15479/at:ista:13074\">https://doi.org/10.15479/at:ista:13074</a>","ieee":"A. Krumes, “Efficiency and generalization of sparse neural networks,” Institute of Science and Technology Austria, 2023.","short":"A. Krumes, Efficiency and Generalization of Sparse Neural Networks, Institute of Science and Technology Austria, 2023.","mla":"Krumes, Alexandra. <i>Efficiency and Generalization of Sparse Neural Networks</i>. Institute of Science and Technology Austria, 2023, doi:<a href=\"https://doi.org/10.15479/at:ista:13074\">10.15479/at:ista:13074</a>.","ista":"Krumes A. 2023. Efficiency and generalization of sparse neural networks. Institute of Science and Technology Austria.","ama":"Krumes A. Efficiency and generalization of sparse neural networks. 2023. doi:<a href=\"https://doi.org/10.15479/at:ista:13074\">10.15479/at:ista:13074</a>"},"degree_awarded":"PhD","corr_author":"1","oa_version":"Published Version","language":[{"iso":"eng"}],"_id":"13074","ddc":["000"],"ec_funded":1,"acknowledged_ssus":[{"_id":"ScienComp"}],"date_created":"2023-05-23T17:07:53Z","day":"23","project":[{"call_identifier":"H2020","name":"International IST Doctoral Program","_id":"2564DBCA-B435-11E9-9278-68D0E5697425","grant_number":"665385"},{"name":"Elastic Coordination for Scalable Machine Learning","_id":"268A44D6-B435-11E9-9278-68D0E5697425","call_identifier":"H2020","grant_number":"805223"}],"oa":1,"publication_status":"published","user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd","fulldoi":"https://doi.org/10.15479/at:ista:13074","related_material":{"record":[{"status":"public","relation":"part_of_dissertation","id":"13053"},{"id":"11458","status":"public","relation":"part_of_dissertation"},{"relation":"part_of_dissertation","status":"public","id":"12299"}]},"has_accepted_license":"1","title":"Efficiency and generalization of sparse neural networks","year":"2023","abstract":[{"text":"Deep learning has become an integral part of a large number of important applications, and many of the recent breakthroughs have been enabled by the ability to train very large models, capable to capture complex patterns and relationships from the data. At the same time, the massive sizes of modern deep learning models have made their deployment to smaller devices more challenging; this is particularly important, as in many applications the users rely on accurate deep learning predictions, but they only have access to devices with limited memory and compute power. One solution to this problem is to prune neural networks, by setting as many of their parameters as possible to zero, to obtain accurate sparse models with lower memory footprint. Despite the great research progress in obtaining sparse models that preserve accuracy, while satisfying memory and computational constraints, there are still many challenges associated with efficiently training sparse models, as well as understanding their generalization properties.\r\n\r\nThe focus of this thesis is to investigate how the training process of sparse models can be made more efficient, and to understand the differences between sparse and dense models in terms of how well they can generalize to changes in the data distribution. We first study a method for co-training sparse and dense models, at a lower cost compared to regular training. With our method we can obtain very accurate sparse networks, and dense models that can recover the baseline accuracy. Furthermore, we are able to more easily analyze the differences, at prediction level, between the sparse-dense model pairs. Next, we investigate the generalization properties of sparse neural networks in more detail, by studying how well different sparse models trained on a larger task can adapt to smaller, more specialized tasks, in a transfer learning scenario. Our analysis across multiple pruning methods and sparsity levels reveals that sparse models provide features that can transfer similarly to or better than the dense baseline. However, the choice of the pruning method plays an important role, and can influence the results when the features are fixed (linear finetuning), or when they are allowed to adapt to the new task (full finetuning). Using sparse models with fixed masks for finetuning on new tasks has an important practical advantage, as it enables training neural networks on smaller devices. However, one drawback of current pruning methods is that the entire training cycle has to be repeated to obtain the initial sparse model, for every sparsity target; in consequence, the entire training process is costly and also multiple models need to be stored. In the last part of the thesis we propose a method that can train accurate dense models that are compressible in a single step, to multiple sparsity levels, without additional finetuning. Our method results in sparse models that can be competitive with existing pruning methods, and which can also successfully generalize to new tasks.","lang":"eng"}],"file":[{"checksum":"6b3354968403cb9d48cc5a83611fb571","content_type":"application/pdf","date_created":"2023-05-24T16:11:16Z","file_size":2152072,"relation":"main_file","success":1,"creator":"epeste","file_name":"PhD_Thesis_Alexandra_Peste_final.pdf","date_updated":"2023-05-24T16:11:16Z","access_level":"open_access","file_id":"13087"},{"date_updated":"2023-05-24T16:12:59Z","file_name":"PhD_Thesis_APeste.zip","file_id":"13088","access_level":"closed","checksum":"8d0df94bbcf4db72c991f22503b3fd60","content_type":"application/zip","file_size":1658293,"date_created":"2023-05-24T16:12:59Z","relation":"source_file","creator":"epeste"}],"month":"05","date_updated":"2026-08-12T06:34:07Z","alternative_title":["ISTA Thesis"],"supervisor":[{"id":"40C20FD2-F248-11E8-B48F-1D18A9856A87","last_name":"Lampert","orcid":"0000-0001-8622-7887","first_name":"Christoph","full_name":"Lampert, Christoph"},{"orcid":"0000-0003-3650-940X","last_name":"Alistarh","id":"4A899BFC-F248-11E8-B48F-1D18A9856A87","full_name":"Alistarh, Dan-Adrian","first_name":"Dan-Adrian"}],"article_processing_charge":"No","type":"dissertation"},{"date_updated":"2026-08-12T06:34:58Z","file":[{"relation":"main_file","success":1,"creator":"fkarimip","checksum":"c253bee25e6dfe484f96662daa119cb6","content_type":"application/pdf","file_size":1183339,"date_created":"2023-02-14T07:58:26Z","file_id":"12549","access_level":"open_access","date_updated":"2023-02-14T07:58:26Z","file_name":"Visual Analysis_Mobility_COVID19 - SocDM2022.pdf"}],"month":"02","publication":"2022 IEEE International Conference on Data Mining Workshops","year":"2023","abstract":[{"lang":"eng","text":"The limited exchange between human communities is a key factor in preventing the spread of COVID-19. This paper introduces a digital framework that combines an integration of real mobility data at the country scale with a series of modeling techniques and visual capabilities that highlight mobility patterns before and during the pandemic. The findings not only significantly exhibit mobility trends and different degrees of similarities at regional and local levels but also provide potential insight into the emergence of a pandemic on human behavior patterns and their likely socio-economic impacts."}],"title":"Visual analytics of mobility network changes observed using mobile phone data during COVID-19 pandemic","has_accepted_license":"1","type":"conference","article_processing_charge":"No","article_number":"00093","author":[{"last_name":"Forghani","first_name":"Mohammad","full_name":"Forghani, Mohammad"},{"last_name":"Claramunt","full_name":"Claramunt, Christophe","first_name":"Christophe"},{"orcid":"0000-0001-6746-4174","last_name":"Karimipour","id":"2A2BCDC4-CF62-11E9-BE5E-3B1EE6697425","full_name":"Karimipour, Farid","first_name":"Farid"},{"last_name":"Heiler","full_name":"Heiler, Georg","first_name":"Georg"}],"isi":1,"citation":{"ama":"Forghani M, Claramunt C, Karimipour F, Heiler G. Visual analytics of mobility network changes observed using mobile phone data during COVID-19 pandemic. In: <i>2022 IEEE International Conference on Data Mining Workshops</i>. IEEE; 2023. doi:<a href=\"https://doi.org/10.1109/icdmw58026.2022.00093\">10.1109/icdmw58026.2022.00093</a>","mla":"Forghani, Mohammad, et al. “Visual Analytics of Mobility Network Changes Observed Using Mobile Phone Data during COVID-19 Pandemic.” <i>2022 IEEE International Conference on Data Mining Workshops</i>, 00093, IEEE, 2023, doi:<a href=\"https://doi.org/10.1109/icdmw58026.2022.00093\">10.1109/icdmw58026.2022.00093</a>.","ista":"Forghani M, Claramunt C, Karimipour F, Heiler G. 2023. Visual analytics of mobility network changes observed using mobile phone data during COVID-19 pandemic. 2022 IEEE International Conference on Data Mining Workshops. ICDMW: Conference on Data Mining Workshops, 00093.","ieee":"M. Forghani, C. Claramunt, F. Karimipour, and G. Heiler, “Visual analytics of mobility network changes observed using mobile phone data during COVID-19 pandemic,” in <i>2022 IEEE International Conference on Data Mining Workshops</i>, Orlando, FL, United States, 2023.","short":"M. Forghani, C. Claramunt, F. Karimipour, G. Heiler, in:, 2022 IEEE International Conference on Data Mining Workshops, IEEE, 2023.","chicago":"Forghani, Mohammad, Christophe Claramunt, Farid Karimipour, and Georg Heiler. “Visual Analytics of Mobility Network Changes Observed Using Mobile Phone Data during COVID-19 Pandemic.” In <i>2022 IEEE International Conference on Data Mining Workshops</i>. IEEE, 2023. <a href=\"https://doi.org/10.1109/icdmw58026.2022.00093\">https://doi.org/10.1109/icdmw58026.2022.00093</a>.","apa":"Forghani, M., Claramunt, C., Karimipour, F., &#38; Heiler, G. (2023). Visual analytics of mobility network changes observed using mobile phone data during COVID-19 pandemic. In <i>2022 IEEE International Conference on Data Mining Workshops</i>. Orlando, FL, United States: IEEE. <a href=\"https://doi.org/10.1109/icdmw58026.2022.00093\">https://doi.org/10.1109/icdmw58026.2022.00093</a>"},"quality_controlled":"1","publisher":"IEEE","status":"public","publication_identifier":{"eissn":["2375-9259"],"eisbn":["9798350346091"]},"external_id":{"isi":["000971492200145"]},"date_published":"2023-02-08T00:00:00Z","department":[{"_id":"HeEd"}],"file_date_updated":"2023-02-14T07:58:26Z","doi":"10.1109/icdmw58026.2022.00093","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","fulldoi":"https://doi.org/10.1109/icdmw58026.2022.00093","conference":{"name":"ICDMW: Conference on Data Mining Workshops","start_date":"2022-11-28","location":"Orlando, FL, United States","end_date":"2022-12-01"},"publication_status":"published","oa":1,"ddc":["600"],"day":"08","date_created":"2023-02-14T07:56:21Z","language":[{"iso":"eng"}],"oa_version":"Submitted Version","scopus_import":"1","_id":"12548"},{"date_published":"2023-05-01T00:00:00Z","external_id":{"arxiv":["2212.01572"],"isi":["001031733100053"]},"publication_identifier":{"isbn":["9798350301496"],"eissn":["2475-4218"]},"doi":"10.1109/ITW55543.2023.10160238","department":[{"_id":"MaMo"}],"quality_controlled":"1","citation":{"ama":"Xu Y, Hou TQ, Liang SS, Mondelli M. Approximate message passing for multi-layer estimation in rotationally invariant models. In: <i>2023 IEEE Information Theory Workshop</i>. IEEE; 2023:294-298. doi:<a href=\"https://doi.org/10.1109/ITW55543.2023.10160238\">10.1109/ITW55543.2023.10160238</a>","mla":"Xu, Yizhou, et al. “Approximate Message Passing for Multi-Layer Estimation in Rotationally Invariant Models.” <i>2023 IEEE Information Theory Workshop</i>, IEEE, 2023, pp. 294–98, doi:<a href=\"https://doi.org/10.1109/ITW55543.2023.10160238\">10.1109/ITW55543.2023.10160238</a>.","ista":"Xu Y, Hou TQ, Liang SS, Mondelli M. 2023. Approximate message passing for multi-layer estimation in rotationally invariant models. 2023 IEEE Information Theory Workshop. ITW: Information Theory Workshop, 294–298.","ieee":"Y. Xu, T. Q. Hou, S. S. Liang, and M. Mondelli, “Approximate message passing for multi-layer estimation in rotationally invariant models,” in <i>2023 IEEE Information Theory Workshop</i>, Saint-Malo, France, 2023, pp. 294–298.","short":"Y. Xu, T.Q. Hou, S.S. Liang, M. Mondelli, in:, 2023 IEEE Information Theory Workshop, IEEE, 2023, pp. 294–298.","chicago":"Xu, Yizhou, Tian Qi Hou, Shan Suo Liang, and Marco Mondelli. “Approximate Message Passing for Multi-Layer Estimation in Rotationally Invariant Models.” In <i>2023 IEEE Information Theory Workshop</i>, 294–98. IEEE, 2023. <a href=\"https://doi.org/10.1109/ITW55543.2023.10160238\">https://doi.org/10.1109/ITW55543.2023.10160238</a>.","apa":"Xu, Y., Hou, T. Q., Liang, S. S., &#38; Mondelli, M. (2023). Approximate message passing for multi-layer estimation in rotationally invariant models. In <i>2023 IEEE Information Theory Workshop</i> (pp. 294–298). Saint-Malo, France: IEEE. <a href=\"https://doi.org/10.1109/ITW55543.2023.10160238\">https://doi.org/10.1109/ITW55543.2023.10160238</a>"},"isi":1,"page":"294-298","author":[{"first_name":"Yizhou","full_name":"Xu, Yizhou","last_name":"Xu"},{"last_name":"Hou","full_name":"Hou, Tian Qi","first_name":"Tian Qi"},{"last_name":"Liang","full_name":"Liang, Shan Suo","first_name":"Shan Suo"},{"first_name":"Marco","full_name":"Mondelli, Marco","id":"27EB676C-8706-11E9-9510-7717E6697425","last_name":"Mondelli","orcid":"0000-0002-3242-7020"}],"status":"public","publisher":"IEEE","date_created":"2023-07-30T22:01:04Z","day":"01","_id":"13321","scopus_import":"1","oa_version":"Preprint","corr_author":"1","language":[{"iso":"eng"}],"fulldoi":"https://doi.org/10.1109/ITW55543.2023.10160238","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","publication_status":"published","oa":1,"conference":{"location":"Saint-Malo, France","end_date":"2023-04-28","name":"ITW: Information Theory Workshop","start_date":"2023-04-23"},"project":[{"name":"Prix Lopez-Loretta 2019 - Marco Mondelli","_id":"059876FA-7A3F-11EA-A408-12923DDC885E"}],"main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2212.01572"}],"abstract":[{"lang":"eng","text":"We consider the problem of reconstructing the signal and the hidden variables from observations coming from a multi-layer network with rotationally invariant weight matrices. The multi-layer structure models inference from deep generative priors, and the rotational invariance imposed on the weights generalizes the i.i.d. Gaussian assumption by allowing for a complex correlation structure, which is typical in applications. In this work, we present a new class of approximate message passing (AMP) algorithms and give a state evolution recursion which precisely characterizes their performance in the large system limit. In contrast with the existing multi-layer VAMP (ML-VAMP) approach, our proposed AMP – dubbed multilayer rotationally invariant generalized AMP (ML-RI-GAMP) – provides a natural generalization beyond Gaussian designs, in the sense that it recovers the existing Gaussian AMP as a special case. Furthermore, ML-RI-GAMP exhibits a significantly lower complexity than ML-VAMP, as the computationally intensive singular value decomposition is replaced by an estimation of the moments of the design matrices. Finally, our numerical results show that this complexity gain comes at little to no cost in the performance of the algorithm."}],"year":"2023","title":"Approximate message passing for multi-layer estimation in rotationally invariant models","publication":"2023 IEEE Information Theory Workshop","month":"05","arxiv":1,"date_updated":"2026-08-12T06:38:51Z","acknowledgement":"Marco Mondelli was partially supported by the 2019 Lopez-Loreta prize.","type":"conference","article_processing_charge":"No"},{"abstract":[{"text":"Adversarial training (i.e., training on adversarially perturbed input data) is a well-studied method for making neural networks robust to potential adversarial attacks during inference. However, the improved robustness does not come for free but rather is accompanied by a decrease in overall model accuracy and performance. Recent work has shown that, in practical robot learning applications, the effects of adversarial training do not pose a fair trade-off but inflict a net loss when measured in holistic robot performance. This work revisits the robustness-accuracy trade-off in robot learning by systematically analyzing if recent advances in robust training methods and theory in conjunction with adversarial robot learning, are capable of making adversarial training suitable for real-world robot applications. We evaluate three different robot learning tasks ranging from autonomous driving in a high-fidelity environment amenable to sim-to-real deployment to mobile robot navigation and gesture recognition. Our results demonstrate that, while these techniques make incremental improvements on the trade-off on a relative scale, the negative impact on the nominal accuracy caused by adversarial training still outweighs the improved robustness by an order of magnitude. We conclude that although progress is happening, further advances in robust learning methods are necessary before they can benefit robot learning tasks in practice.","lang":"eng"}],"year":"2023","title":"Revisiting the adversarial robustness-accuracy tradeoff in robot learning","intvolume":"         8","has_accepted_license":"1","related_material":{"record":[{"id":"11366","relation":"earlier_version","status":"public"}]},"publication":"IEEE Robotics and Automation Letters","arxiv":1,"date_updated":"2026-08-12T06:40:15Z","month":"03","file":[{"content_type":"application/pdf","checksum":"5a75dcd326ea66685de2b1aaec259e85","date_created":"2023-03-07T12:22:23Z","file_size":944052,"relation":"main_file","success":1,"creator":"cchlebak","file_name":"2023_IEEERobAutLetters_Lechner.pdf","date_updated":"2023-03-07T12:22:23Z","access_level":"open_access","file_id":"12714"}],"acknowledgement":"We thank Christoph Lampert for inspiring this work. The\r\nviews and conclusions contained in this document are those of\r\nthe authors and should not be interpreted as representing the\r\nofficial policies, either expressed or implied, of the United States\r\nAir Force or the U.S. Government. The U.S. Government is\r\nauthorized to reproduce and distribute reprints for Government\r\npurposes notwithstanding any copyright notation herein.","issue":"3","type":"journal_article","article_processing_charge":"No","article_type":"original","publication_identifier":{"eissn":["2377-3766"]},"external_id":{"isi":["000936534100012"],"arxiv":["2204.07373"]},"date_published":"2023-03-01T00:00:00Z","department":[{"_id":"ToHe"}],"doi":"10.1109/LRA.2023.3240930","file_date_updated":"2023-03-07T12:22:23Z","isi":1,"citation":{"ama":"Lechner M, Amini A, Rus D, Henzinger TA. Revisiting the adversarial robustness-accuracy tradeoff in robot learning. <i>IEEE Robotics and Automation Letters</i>. 2023;8(3):1595-1602. doi:<a href=\"https://doi.org/10.1109/LRA.2023.3240930\">10.1109/LRA.2023.3240930</a>","mla":"Lechner, Mathias, et al. “Revisiting the Adversarial Robustness-Accuracy Tradeoff in Robot Learning.” <i>IEEE Robotics and Automation Letters</i>, vol. 8, no. 3, IEEE, 2023, pp. 1595–602, doi:<a href=\"https://doi.org/10.1109/LRA.2023.3240930\">10.1109/LRA.2023.3240930</a>.","ista":"Lechner M, Amini A, Rus D, Henzinger TA. 2023. Revisiting the adversarial robustness-accuracy tradeoff in robot learning. IEEE Robotics and Automation Letters. 8(3), 1595–1602.","ieee":"M. Lechner, A. Amini, D. Rus, and T. A. Henzinger, “Revisiting the adversarial robustness-accuracy tradeoff in robot learning,” <i>IEEE Robotics and Automation Letters</i>, vol. 8, no. 3. IEEE, pp. 1595–1602, 2023.","short":"M. Lechner, A. Amini, D. Rus, T.A. Henzinger, IEEE Robotics and Automation Letters 8 (2023) 1595–1602.","chicago":"Lechner, Mathias, Alexander Amini, Daniela Rus, and Thomas A Henzinger. “Revisiting the Adversarial Robustness-Accuracy Tradeoff in Robot Learning.” <i>IEEE Robotics and Automation Letters</i>. IEEE, 2023. <a href=\"https://doi.org/10.1109/LRA.2023.3240930\">https://doi.org/10.1109/LRA.2023.3240930</a>.","apa":"Lechner, M., Amini, A., Rus, D., &#38; Henzinger, T. A. (2023). Revisiting the adversarial robustness-accuracy tradeoff in robot learning. <i>IEEE Robotics and Automation Letters</i>. IEEE. <a href=\"https://doi.org/10.1109/LRA.2023.3240930\">https://doi.org/10.1109/LRA.2023.3240930</a>"},"quality_controlled":"1","page":"1595-1602","author":[{"last_name":"Lechner","id":"3DC22916-F248-11E8-B48F-1D18A9856A87","full_name":"Lechner, Mathias","first_name":"Mathias"},{"full_name":"Amini, Alexander","first_name":"Alexander","last_name":"Amini"},{"last_name":"Rus","first_name":"Daniela","full_name":"Rus, Daniela"},{"id":"40876CD8-F248-11E8-B48F-1D18A9856A87","last_name":"Henzinger","orcid":"0000-0002-2985-7724","first_name":"Thomas A","full_name":"Henzinger, Thomas A"}],"status":"public","publisher":"IEEE","date_created":"2023-03-05T23:01:04Z","day":"01","ddc":["000"],"_id":"12704","oa_version":"Published Version","language":[{"iso":"eng"}],"scopus_import":"1","fulldoi":"https://doi.org/10.1109/LRA.2023.3240930","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","publication_status":"published","oa":1,"volume":8,"tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"}},{"acknowledgement":"This research was funded in part by DFG projects 383882557 “SUV” and 427755713 “GOPro”.","type":"conference","article_processing_charge":"No","abstract":[{"lang":"eng","text":"A classic solution technique for Markov decision processes (MDP) and stochastic games (SG) is value iteration (VI). Due to its good practical performance, this approximative approach is typically preferred over exact techniques, even though no practical bounds on the imprecision of the result could be given until recently. As a consequence, even the most used model checkers could return arbitrarily wrong results. Over the past decade, different works derived stopping criteria, indicating when the precision reaches the desired level, for various settings, in particular MDP with reachability, total reward, and mean payoff, and SG with reachability.In this paper, we provide the first stopping criteria for VI on SG with total reward and mean payoff, yielding the first anytime algorithms in these settings. To this end, we provide the solution in two flavours: First through a reduction to the MDP case and second directly on SG. The former is simpler and automatically utilizes any advances on MDP. The latter allows for more local computations, heading towards better practical efficiency.Our solution unifies the previously mentioned approaches for MDP and SG and their underlying ideas. To achieve this, we isolate objective-specific subroutines as well as identify objective-independent concepts. These structural concepts, while surprisingly simple, form the very essence of the unified solution."}],"main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2304.09930"}],"year":"2023","intvolume":"      2023","title":"Stopping criteria for value iteration on stochastic games with quantitative objectives","publication":"38th Annual ACM/IEEE Symposium on Logic in Computer Science","date_updated":"2026-08-12T06:39:58Z","arxiv":1,"month":"07","date_created":"2023-08-06T22:01:10Z","day":"01","_id":"13967","oa_version":"Preprint","language":[{"iso":"eng"}],"corr_author":"1","scopus_import":"1","fulldoi":"https://doi.org/10.1109/LICS56636.2023.10175771","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","publication_status":"published","oa":1,"conference":{"end_date":"2023-06-29","location":"Boston, MA, United States","start_date":"2023-06-26","name":"LICS: Logic in Computer Science"},"volume":2023,"publication_identifier":{"issn":["1043-6871"],"isbn":["9798350335873"]},"external_id":{"arxiv":["2304.09930"],"isi":["001036707700042"]},"date_published":"2023-07-01T00:00:00Z","department":[{"_id":"KrCh"}],"doi":"10.1109/LICS56636.2023.10175771","citation":{"apa":"Kretinsky, J., Meggendorfer, T., &#38; Weininger, M. (2023). Stopping criteria for value iteration on stochastic games with quantitative objectives. In <i>38th Annual ACM/IEEE Symposium on Logic in Computer Science</i> (Vol. 2023). Boston, MA, United States: IEEE. <a href=\"https://doi.org/10.1109/LICS56636.2023.10175771\">https://doi.org/10.1109/LICS56636.2023.10175771</a>","chicago":"Kretinsky, Jan, Tobias Meggendorfer, and Maximilian Weininger. “Stopping Criteria for Value Iteration on Stochastic Games with Quantitative Objectives.” In <i>38th Annual ACM/IEEE Symposium on Logic in Computer Science</i>, Vol. 2023. IEEE, 2023. <a href=\"https://doi.org/10.1109/LICS56636.2023.10175771\">https://doi.org/10.1109/LICS56636.2023.10175771</a>.","short":"J. Kretinsky, T. Meggendorfer, M. Weininger, in:, 38th Annual ACM/IEEE Symposium on Logic in Computer Science, IEEE, 2023.","ieee":"J. Kretinsky, T. Meggendorfer, and M. Weininger, “Stopping criteria for value iteration on stochastic games with quantitative objectives,” in <i>38th Annual ACM/IEEE Symposium on Logic in Computer Science</i>, Boston, MA, United States, 2023, vol. 2023.","ista":"Kretinsky J, Meggendorfer T, Weininger M. 2023. Stopping criteria for value iteration on stochastic games with quantitative objectives. 38th Annual ACM/IEEE Symposium on Logic in Computer Science. LICS: Logic in Computer Science vol. 2023.","mla":"Kretinsky, Jan, et al. “Stopping Criteria for Value Iteration on Stochastic Games with Quantitative Objectives.” <i>38th Annual ACM/IEEE Symposium on Logic in Computer Science</i>, vol. 2023, IEEE, 2023, doi:<a href=\"https://doi.org/10.1109/LICS56636.2023.10175771\">10.1109/LICS56636.2023.10175771</a>.","ama":"Kretinsky J, Meggendorfer T, Weininger M. Stopping criteria for value iteration on stochastic games with quantitative objectives. In: <i>38th Annual ACM/IEEE Symposium on Logic in Computer Science</i>. Vol 2023. IEEE; 2023. doi:<a href=\"https://doi.org/10.1109/LICS56636.2023.10175771\">10.1109/LICS56636.2023.10175771</a>"},"isi":1,"quality_controlled":"1","author":[{"first_name":"Jan","full_name":"Kretinsky, Jan","id":"44CEF464-F248-11E8-B48F-1D18A9856A87","last_name":"Kretinsky","orcid":"0000-0002-8122-2881"},{"id":"b21b0c15-30a2-11eb-80dc-f13ca25802e1","last_name":"Meggendorfer","orcid":"0000-0002-1712-2165","first_name":"Tobias","full_name":"Meggendorfer, Tobias"},{"id":"02ab0197-cc70-11ed-ab61-918e71f56881","last_name":"Weininger","orcid":"0000-0002-0163-2152","first_name":"Maximilian","full_name":"Weininger, Maximilian"}],"status":"public","publisher":"IEEE"}]