[{"quality_controlled":"1","doi":"10.1017/fms.2023.70","publication_status":"published","author":[{"first_name":"Giorgio","orcid":"0000-0002-4901-7992","last_name":"Cipolloni","full_name":"Cipolloni, Giorgio","id":"42198EFA-F248-11E8-B48F-1D18A9856A87"},{"orcid":"0000-0001-5366-9603","first_name":"László","full_name":"Erdös, László","id":"4DBD5372-F248-11E8-B48F-1D18A9856A87","last_name":"Erdös"},{"last_name":"Henheik","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","full_name":"Henheik, Sven Joscha","first_name":"Sven Joscha","orcid":"0000-0003-1106-327X"},{"last_name":"Kolupaiev","full_name":"Kolupaiev, Oleksii","id":"149b70d4-896a-11ed-bdf8-8c63fd44ca61","first_name":"Oleksii","orcid":"0000-0003-1491-4623"}],"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"}],"intvolume":"        11","fulldoi":"https://doi.org/10.1017/fms.2023.70","project":[{"_id":"62796744-2b32-11ec-9570-940b20777f1d","call_identifier":"H2020","name":"Random matrices beyond Wigner-Dyson-Mehta","grant_number":"101020331"}],"isi":1,"date_published":"2023-08-23T00:00:00Z","oa_version":"Published Version","publication":"Forum of Mathematics, Sigma","article_number":"e74","citation":{"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>","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.","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.","chicago":"Cipolloni, Giorgio, László Erdös, Sven Joscha Henheik, and Oleksii Kolupaiev. “Gaussian Fluctuations in the Equipartition Principle for Wigner Matrices.” <i>Forum of Mathematics, Sigma</i>. Cambridge University Press, 2023. <a href=\"https://doi.org/10.1017/fms.2023.70\">https://doi.org/10.1017/fms.2023.70</a>.","mla":"Cipolloni, Giorgio, et al. “Gaussian Fluctuations in the Equipartition Principle for Wigner Matrices.” <i>Forum of Mathematics, Sigma</i>, vol. 11, e74, Cambridge University Press, 2023, doi:<a href=\"https://doi.org/10.1017/fms.2023.70\">10.1017/fms.2023.70</a>.","short":"G. Cipolloni, L. Erdös, S.J. Henheik, O. Kolupaiev, Forum of Mathematics, Sigma 11 (2023)."},"article_processing_charge":"Yes","external_id":{"arxiv":["2301.05181"],"isi":["001051980200001"]},"_id":"14343","status":"public","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","year":"2023","publisher":"Cambridge University Press","ec_funded":1,"publication_identifier":{"eissn":["2050-5094"]},"corr_author":"1","scopus_import":"1","file_date_updated":"2023-09-20T11:09:35Z","has_accepted_license":"1","department":[{"_id":"LaEr"},{"_id":"GradSch"}],"language":[{"iso":"eng"}],"arxiv":1,"file":[{"file_size":852652,"file_id":"14352","checksum":"eb747420e6a88a7796fa934151957676","content_type":"application/pdf","relation":"main_file","file_name":"2023_ForumMathematics_Cipolloni.pdf","creator":"dernst","success":1,"date_updated":"2023-09-20T11:09:35Z","date_created":"2023-09-20T11:09:35Z","access_level":"open_access"}],"ddc":["510"],"type":"journal_article","month":"08","date_created":"2023-09-17T22:01:09Z","article_type":"original","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.","volume":11,"day":"23","related_material":{"record":[{"relation":"dissertation_contains","id":"19540","status":"public"}]},"oa":1,"title":"Gaussian fluctuations in the equipartition principle for Wigner matrices","date_updated":"2026-07-29T13:18:16Z","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"}},{"date_updated":"2026-07-29T13:18:16Z","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"title":"Creation rate of Dirac particles at a point source","oa":1,"day":"11","related_material":{"record":[{"relation":"dissertation_contains","id":"19540","status":"public"}]},"month":"10","ddc":["510"],"type":"journal_article","date_created":"2023-10-12T12:42:53Z","article_type":"original","volume":56,"acknowledgement":"J H gratefully acknowledges partial financial support by the ERC Advanced Grant 'RMTBeyond' No. 101020331.","department":[{"_id":"GradSch"},{"_id":"LaEr"}],"arxiv":1,"language":[{"iso":"eng"}],"file":[{"relation":"main_file","content_type":"application/pdf","checksum":"5b68de147dd4c608b71a6e0e844d2ce9","file_size":721399,"file_id":"14429","access_level":"open_access","date_created":"2023-10-16T07:07:24Z","success":1,"date_updated":"2023-10-16T07:07:24Z","creator":"dernst","file_name":"2023_JourPhysics_Henheik.pdf"}],"corr_author":"1","scopus_import":"1","file_date_updated":"2023-10-16T07:07:24Z","has_accepted_license":"1","publisher":"IOP Publishing","ec_funded":1,"publication_identifier":{"eissn":["1751-8121"],"issn":["1751-8113"]},"year":"2023","_id":"14421","status":"public","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","citation":{"mla":"Henheik, Sven Joscha, and Roderich Tumulka. “Creation Rate of Dirac Particles at a Point Source.” <i>Journal of Physics A: Mathematical and Theoretical</i>, vol. 56, no. 44, 445201, IOP Publishing, 2023, doi:<a href=\"https://doi.org/10.1088/1751-8121/acfe62\">10.1088/1751-8121/acfe62</a>.","chicago":"Henheik, Sven Joscha, and Roderich Tumulka. “Creation Rate of Dirac Particles at a Point Source.” <i>Journal of Physics A: Mathematical and Theoretical</i>. IOP Publishing, 2023. <a href=\"https://doi.org/10.1088/1751-8121/acfe62\">https://doi.org/10.1088/1751-8121/acfe62</a>.","short":"S.J. Henheik, R. Tumulka, Journal of Physics A: Mathematical and Theoretical 56 (2023).","apa":"Henheik, S. J., &#38; Tumulka, R. (2023). Creation rate of Dirac particles at a point source. <i>Journal of Physics A: Mathematical and Theoretical</i>. IOP Publishing. <a href=\"https://doi.org/10.1088/1751-8121/acfe62\">https://doi.org/10.1088/1751-8121/acfe62</a>","ieee":"S. J. Henheik and R. Tumulka, “Creation rate of Dirac particles at a point source,” <i>Journal of Physics A: Mathematical and Theoretical</i>, vol. 56, no. 44. IOP Publishing, 2023.","ista":"Henheik SJ, Tumulka R. 2023. Creation rate of Dirac particles at a point source. Journal of Physics A: Mathematical and Theoretical. 56(44), 445201.","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>"},"article_processing_charge":"Yes (via OA deal)","external_id":{"isi":["001080908000001"],"arxiv":["2211.16606"]},"publication":"Journal of Physics A: Mathematical and Theoretical","article_number":"445201","fulldoi":"https://doi.org/10.1088/1751-8121/acfe62","isi":1,"project":[{"_id":"62796744-2b32-11ec-9570-940b20777f1d","call_identifier":"H2020","name":"Random matrices beyond Wigner-Dyson-Mehta","grant_number":"101020331"}],"oa_version":"Published Version","date_published":"2023-10-11T00:00:00Z","issue":"44","publication_status":"published","author":[{"first_name":"Sven Joscha","orcid":"0000-0003-1106-327X","last_name":"Henheik","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","full_name":"Henheik, Sven Joscha"},{"last_name":"Tumulka","full_name":"Tumulka, Roderich","first_name":"Roderich"}],"abstract":[{"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).","lang":"eng"}],"intvolume":"        56","quality_controlled":"1","doi":"10.1088/1751-8121/acfe62"},{"title":"Environmental changes promoted vegetation growth and reduced water yield over the temperate semi-arid grassland of China during 1901–2016","das_tickbox":"1","date_updated":"2026-07-30T11:01:14Z","day":"01","language":[{"iso":"eng"}],"month":"03","type":"journal_article","article_type":"original","volume":618,"date_created":"2026-07-27T12:30:23Z","extern":"1","publisher":"Elsevier","publication_identifier":{"eissn":["1879-2707"],"issn":["0022-1694"]},"scopus_import":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","status":"public","_id":"22487","OA_type":"closed access","year":"2023","publication":"Journal of Hydrology","article_number":"129235","citation":{"ista":"Pang X, Fatichi S, Lei H, Cong Z, Yang H, Duan L. 2023. Environmental changes promoted vegetation growth and reduced water yield over the temperate semi-arid grassland of China during 1901–2016. Journal of Hydrology. 618, 129235.","ieee":"X. Pang, S. Fatichi, H. Lei, Z. Cong, H. Yang, and L. Duan, “Environmental changes promoted vegetation growth and reduced water yield over the temperate semi-arid grassland of China during 1901–2016,” <i>Journal of Hydrology</i>, vol. 618. Elsevier, 2023.","apa":"Pang, X., Fatichi, S., Lei, H., Cong, Z., Yang, H., &#38; Duan, L. (2023). Environmental changes promoted vegetation growth and reduced water yield over the temperate semi-arid grassland of China during 1901–2016. <i>Journal of Hydrology</i>. Elsevier. <a href=\"https://doi.org/10.1016/j.jhydrol.2023.129235\">https://doi.org/10.1016/j.jhydrol.2023.129235</a>","short":"X. Pang, S. Fatichi, H. Lei, Z. Cong, H. Yang, L. Duan, Journal of Hydrology 618 (2023).","mla":"Pang, Xinxin, et al. “Environmental Changes Promoted Vegetation Growth and Reduced Water Yield over the Temperate Semi-Arid Grassland of China during 1901–2016.” <i>Journal of Hydrology</i>, vol. 618, 129235, Elsevier, 2023, doi:<a href=\"https://doi.org/10.1016/j.jhydrol.2023.129235\">10.1016/j.jhydrol.2023.129235</a>.","chicago":"Pang, Xinxin, Simone Fatichi, Huimin Lei, Zhentao Cong, Hanbo Yang, and Limin Duan. “Environmental Changes Promoted Vegetation Growth and Reduced Water Yield over the Temperate Semi-Arid Grassland of China during 1901–2016.” <i>Journal of Hydrology</i>. Elsevier, 2023. <a href=\"https://doi.org/10.1016/j.jhydrol.2023.129235\">https://doi.org/10.1016/j.jhydrol.2023.129235</a>.","ama":"Pang X, Fatichi S, Lei H, Cong Z, Yang H, Duan L. Environmental changes promoted vegetation growth and reduced water yield over the temperate semi-arid grassland of China during 1901–2016. <i>Journal of Hydrology</i>. 2023;618. doi:<a href=\"https://doi.org/10.1016/j.jhydrol.2023.129235\">10.1016/j.jhydrol.2023.129235</a>"},"article_processing_charge":"No","publication_status":"published","author":[{"first_name":"Xinxin","last_name":"Pang","full_name":"Pang, Xinxin"},{"first_name":"Simone","last_name":"Fatichi","full_name":"Fatichi, Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6"},{"first_name":"Huimin","full_name":"Lei, Huimin","last_name":"Lei"},{"last_name":"Cong","full_name":"Cong, Zhentao","first_name":"Zhentao"},{"first_name":"Hanbo","last_name":"Yang","full_name":"Yang, Hanbo"},{"full_name":"Duan, Limin","last_name":"Duan","first_name":"Limin"}],"intvolume":"       618","abstract":[{"text":"As an important part of global semi-arid grassland, adequately understanding how eco-hydrological processes in the Temperate Semi-Arid Grassland of China (TSGC) respond to environmental change over a century-long time scale is of critical importance to environmental change adaptation and mitigation policy in the semi-arid region. We investigated the dynamics and driving forces of key eco-hydrological variables (leaf area index (LAI), gross primary production (GPP), evapotranspiration (ET), water yield (WY), and water use efficiency (WUE)) of 8 typical locations within the TSGC during the period 1901–2016, using a well-tested mechanistic eco-hydrological model, seamlessly integrating land-surface energy balance, hydrological and carbon cycle, vegetation dynamics, and soil biogeochemistry. Results show that dominated by the elevated CO2, the annual LAI, GPP, and WUE increased significantly during 1901–2016, indicating that the environmental conditions were conducive to vegetation growth. Warming conditions were a promoter of vegetation growth in sandy grassland but a suppressant in typical steppe due to water stress increase. For the same reason, ET of sandy grassland exhibited a significant increasing trend, in response to warming, while that of typical steppe had an insignificant decreasing trend, controlled by the precipitation decline. Warming and the vegetation growth acceleration due to the elevated CO2 negatively influenced WY, which showed a decreasing trend, especially in the sandy grassland, suggesting the reduction of available water resources. Overall, our results revealed that this region, especially sandy grassland, exhibited an “enhanced vegetation but decreased water yield” trend under environmental changes occurred in the past century.","lang":"eng"}],"fulldoi":"https://doi.org/10.1016/j.jhydrol.2023.129235","date_published":"2023-03-01T00:00:00Z","oa_version":"None","doi":"10.1016/j.jhydrol.2023.129235","quality_controlled":"1"},{"day":"01","das_tickbox":"1","title":"Evapotranspiration on a greening Earth","date_updated":"2026-07-30T11:03:47Z","publication_identifier":{"eissn":["2662-138X"]},"publisher":"Springer Nature","scopus_import":"1","language":[{"iso":"eng"}],"extern":"1","page":"626-641","date_created":"2026-07-27T12:30:23Z","volume":4,"article_type":"original","type":"journal_article","month":"09","publication":"Nature Reviews Earth & Environment","article_processing_charge":"No","citation":{"ama":"Yang Y, Roderick ML, Guo H, et al. Evapotranspiration on a greening Earth. <i>Nature Reviews Earth &#38; Environment</i>. 2023;4(9):626-641. doi:<a href=\"https://doi.org/10.1038/s43017-023-00464-3\">10.1038/s43017-023-00464-3</a>","apa":"Yang, Y., Roderick, M. L., Guo, H., Miralles, D. G., Zhang, L., Fatichi, S., … Yang, D. (2023). Evapotranspiration on a greening Earth. <i>Nature Reviews Earth &#38; Environment</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s43017-023-00464-3\">https://doi.org/10.1038/s43017-023-00464-3</a>","ista":"Yang Y, Roderick ML, Guo H, Miralles DG, Zhang L, Fatichi S, Luo X, Zhang Y, McVicar TR, Tu Z, Keenan TF, Fisher JB, Gan R, Zhang X, Piao S, Zhang B, Yang D. 2023. Evapotranspiration on a greening Earth. Nature Reviews Earth &#38; Environment. 4(9), 626–641.","ieee":"Y. Yang <i>et al.</i>, “Evapotranspiration on a greening Earth,” <i>Nature Reviews Earth &#38; Environment</i>, vol. 4, no. 9. Springer Nature, pp. 626–641, 2023.","short":"Y. Yang, M.L. Roderick, H. Guo, D.G. Miralles, L. Zhang, S. Fatichi, X. Luo, Y. Zhang, T.R. McVicar, Z. Tu, T.F. Keenan, J.B. Fisher, R. Gan, X. Zhang, S. Piao, B. Zhang, D. Yang, Nature Reviews Earth &#38; Environment 4 (2023) 626–641.","mla":"Yang, Yuting, et al. “Evapotranspiration on a Greening Earth.” <i>Nature Reviews Earth &#38; Environment</i>, vol. 4, no. 9, Springer Nature, 2023, pp. 626–41, doi:<a href=\"https://doi.org/10.1038/s43017-023-00464-3\">10.1038/s43017-023-00464-3</a>.","chicago":"Yang, Yuting, Michael L. Roderick, Hui Guo, Diego G. Miralles, Lu Zhang, Simone Fatichi, Xiangzhong Luo, et al. “Evapotranspiration on a Greening Earth.” <i>Nature Reviews Earth &#38; Environment</i>. Springer Nature, 2023. <a href=\"https://doi.org/10.1038/s43017-023-00464-3\">https://doi.org/10.1038/s43017-023-00464-3</a>."},"OA_type":"closed access","_id":"22434","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","status":"public","year":"2023","quality_controlled":"1","doi":"10.1038/s43017-023-00464-3","abstract":[{"text":"Evapotranspiration (ET) — the distribution and partitioning of which is strongly mediated by vegetation — is central to the water, energy and carbon cycles. In this Review, we examine the spatiotemporal patterns of ET changes and their linkages with vegetation. A multi-decadal and accelerating rise in global ET is apparent since the 1980s. Diagnostic data sets indicate increases of 0.66 ± 0.38 mm year−2 (mean ± one standard deviation) over 1982–2011 and 1.19 ± 0.31 mm year−2 over 2001–2020. These changes are largely related to vegetation greening (increasing leaf area index (LAI)), hence large ET increases occur in northern high latitudes where greening predominates; increased precipitation and enhanced atmospheric evaporative demand have secondary roles. The impacts of specific drivers of vegetation change on ET, such as CO2 fertilization, land use change and nitrogen deposition, are uncertain and difficult to quantify at the global scale but have strong impacts at local and/or regional scales. Owing to projected increases in LAI, global ET is expected to continue rising with future anthropogenic warming, although ET sensitivity to greening is lower than in the present climate. Enhanced model validation with respect to long-term trends and ET partitioning, improved mechanistic understanding of key processes and greater data-model fusion techniques are essential for improved understanding of ET characteristics.","lang":"eng"}],"intvolume":"         4","publication_status":"published","issue":"9","author":[{"last_name":"Yang","full_name":"Yang, Yuting","first_name":"Yuting"},{"first_name":"Michael L.","full_name":"Roderick, Michael L.","last_name":"Roderick"},{"last_name":"Guo","full_name":"Guo, Hui","first_name":"Hui"},{"last_name":"Miralles","full_name":"Miralles, Diego G.","first_name":"Diego G."},{"first_name":"Lu","last_name":"Zhang","full_name":"Zhang, Lu"},{"first_name":"Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","full_name":"Fatichi, Simone","last_name":"Fatichi"},{"last_name":"Luo","full_name":"Luo, Xiangzhong","first_name":"Xiangzhong"},{"first_name":"Yongqiang","last_name":"Zhang","full_name":"Zhang, Yongqiang"},{"full_name":"McVicar, Tim R.","last_name":"McVicar","first_name":"Tim R."},{"first_name":"Zhuoyi","last_name":"Tu","full_name":"Tu, Zhuoyi"},{"first_name":"Trevor F.","full_name":"Keenan, Trevor F.","last_name":"Keenan"},{"first_name":"Joshua B.","last_name":"Fisher","full_name":"Fisher, Joshua B."},{"first_name":"Rong","last_name":"Gan","full_name":"Gan, Rong"},{"full_name":"Zhang, Xuanze","last_name":"Zhang","first_name":"Xuanze"},{"first_name":"Shilong","full_name":"Piao, Shilong","last_name":"Piao"},{"last_name":"Zhang","full_name":"Zhang, Baoqing","first_name":"Baoqing"},{"last_name":"Yang","full_name":"Yang, Dawen","first_name":"Dawen"}],"oa_version":"None","fulldoi":"https://doi.org/10.1038/s43017-023-00464-3","date_published":"2023-09-01T00:00:00Z"},{"year":"2023","status":"public","user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd","_id":"22477","OA_type":"gold","citation":{"ama":"Pappas C, Babst F, Fatichi S, Klesse S, Paschalis A, Peters RL. A Circumpolar Perspective on the Contribution of Trees to the Boreal Forest Carbon Balance. In: <i>Boreal Forests in the Face of Climate Change</i>. Vol 74. Advances in Global Change Research. Cham: Springer Nature; 2023:271-294. doi:<a href=\"https://doi.org/10.1007/978-3-031-15988-6_10\">10.1007/978-3-031-15988-6_10</a>","short":"C. Pappas, F. Babst, S. Fatichi, S. Klesse, A. Paschalis, R.L. Peters, in:, Boreal Forests in the Face of Climate Change, Springer Nature, Cham, 2023, pp. 271–294.","chicago":"Pappas, Christoforos, Flurin Babst, Simone Fatichi, Stefan Klesse, Athanasios Paschalis, and Richard L. Peters. “A Circumpolar Perspective on the Contribution of Trees to the Boreal Forest Carbon Balance.” In <i>Boreal Forests in the Face of Climate Change</i>, 74:271–94. Advances in Global Change Research. Cham: Springer Nature, 2023. <a href=\"https://doi.org/10.1007/978-3-031-15988-6_10\">https://doi.org/10.1007/978-3-031-15988-6_10</a>.","mla":"Pappas, Christoforos, et al. “A Circumpolar Perspective on the Contribution of Trees to the Boreal Forest Carbon Balance.” <i>Boreal Forests in the Face of Climate Change</i>, vol. 74, Springer Nature, 2023, pp. 271–94, doi:<a href=\"https://doi.org/10.1007/978-3-031-15988-6_10\">10.1007/978-3-031-15988-6_10</a>.","ieee":"C. Pappas, F. Babst, S. Fatichi, S. Klesse, A. Paschalis, and R. L. Peters, “A Circumpolar Perspective on the Contribution of Trees to the Boreal Forest Carbon Balance,” in <i>Boreal Forests in the Face of Climate Change</i>, vol. 74, Cham: Springer Nature, 2023, pp. 271–294.","ista":"Pappas C, Babst F, Fatichi S, Klesse S, Paschalis A, Peters RL. 2023.A Circumpolar Perspective on the Contribution of Trees to the Boreal Forest Carbon Balance. In: Boreal Forests in the Face of Climate Change. vol. 74, 271–294.","apa":"Pappas, C., Babst, F., Fatichi, S., Klesse, S., Paschalis, A., &#38; Peters, R. L. (2023). A Circumpolar Perspective on the Contribution of Trees to the Boreal Forest Carbon Balance. In <i>Boreal Forests in the Face of Climate Change</i> (Vol. 74, pp. 271–294). Cham: Springer Nature. <a href=\"https://doi.org/10.1007/978-3-031-15988-6_10\">https://doi.org/10.1007/978-3-031-15988-6_10</a>"},"series_title":"Advances in Global Change Research","article_processing_charge":"No","publication":"Boreal Forests in the Face of Climate Change","oa_version":"Published Version","fulldoi":"https://doi.org/10.1007/978-3-031-15988-6_10","date_published":"2023-02-26T00:00:00Z","publication_status":"published","author":[{"first_name":"Christoforos","full_name":"Pappas, Christoforos","last_name":"Pappas"},{"full_name":"Babst, Flurin","last_name":"Babst","first_name":"Flurin"},{"first_name":"Simone","full_name":"Fatichi, Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","last_name":"Fatichi"},{"last_name":"Klesse","full_name":"Klesse, Stefan","first_name":"Stefan"},{"first_name":"Athanasios","last_name":"Paschalis","full_name":"Paschalis, Athanasios"},{"last_name":"Peters","full_name":"Peters, Richard L.","first_name":"Richard L."}],"abstract":[{"text":"Partitioned estimates of the boreal forest carbon (C) sink components are crucial for understanding processes and developing science-driven adaptation and mitigation strategies under climate change. Here, we provide a concise tree-centered overview of the boreal forest C balance and offer a circumpolar perspective on the contribution of trees to boreal forest C dynamics. We combine an ant’s-eye view, based on quantitative in situ observations of C balance, with a bird’s-eye perspective on C dynamics across the circumboreal region using large-scale data sets. We conclude with an outlook addressing the trajectories of the circumboreal C dynamics in response to projected environmental changes.","lang":"eng"}],"intvolume":"        74","doi":"10.1007/978-3-031-15988-6_10","quality_controlled":"1","date_updated":"2026-08-06T10:55:28Z","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"place":"Cham","title":"A Circumpolar Perspective on the Contribution of Trees to the Boreal Forest Carbon Balance","das_tickbox":"1","oa":1,"day":"26","month":"02","type":"book_chapter","ddc":["550"],"volume":74,"page":"271-294","extern":"1","date_created":"2026-07-27T12:30:23Z","language":[{"iso":"eng"}],"main_file_link":[{"url":"https://doi.org/10.1007/978-3-031-15988-6_10","open_access":"1"}],"OA_place":"publisher","scopus_import":"1","has_accepted_license":"1","publisher":"Springer Nature","publication_identifier":{"isbn":["9783031159879"],"eissn":["2215-1621"],"issn":["1574-0919"],"eisbn":["9783031159886"]}},{"date_published":"2023-11-17T00:00:00Z","fulldoi":"https://doi.org/10.1038/s41467-023-43135-z","oa_version":"Published Version","abstract":[{"text":"As the climate warms, increasing heat-related health risks are expected, and can be exacerbated by the urban heat island (UHI) effect. UHIs can also offer protection against cold weather, but a clear quantification of their impacts on human health across diverse cities and seasons is still being explored. Here we provide a 500 m resolution assessment of mortality risks associated with UHIs for 85 European cities in 2015-2017. Acute impacts are found during heat extremes, with a 45% median increase in mortality risk associated with UHI, compared to a 7% decrease during cold extremes. However, protracted cold seasons result in greater integrated protective effects. On average, UHI-induced heat-/cold-related mortality is associated with economic impacts of €192/€ − 314 per adult urban inhabitant per year in Europe, comparable to air pollution and transit costs. These findings urge strategies aimed at designing healthier cities to consider the seasonality of UHI impacts, and to account for social costs, their controlling factors, and intra-urban variability.","lang":"eng"}],"intvolume":"        14","author":[{"first_name":"Wan Ting Katty","last_name":"Huang","full_name":"Huang, Wan Ting Katty"},{"first_name":"Pierre","full_name":"Masselot, Pierre","last_name":"Masselot"},{"full_name":"Bou-Zeid, Elie","last_name":"Bou-Zeid","first_name":"Elie"},{"first_name":"Simone","full_name":"Fatichi, Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","last_name":"Fatichi"},{"first_name":"Athanasios","last_name":"Paschalis","full_name":"Paschalis, Athanasios"},{"first_name":"Ting","full_name":"Sun, Ting","last_name":"Sun"},{"last_name":"Gasparrini","full_name":"Gasparrini, Antonio","first_name":"Antonio"},{"first_name":"Gabriele","full_name":"Manoli, Gabriele","last_name":"Manoli"}],"issue":"1","publication_status":"published","doi":"10.1038/s41467-023-43135-z","quality_controlled":"1","year":"2023","OA_type":"gold","user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd","status":"public","_id":"22573","external_id":{"pmid":[" 37978178"]},"article_processing_charge":"No","citation":{"ama":"Huang WTK, Masselot P, Bou-Zeid E, et al. Economic valuation of temperature-related mortality attributed to urban heat islands in European cities. <i>Nature Communications</i>. 2023;14(1). doi:<a href=\"https://doi.org/10.1038/s41467-023-43135-z\">10.1038/s41467-023-43135-z</a>","chicago":"Huang, Wan Ting Katty, Pierre Masselot, Elie Bou-Zeid, Simone Fatichi, Athanasios Paschalis, Ting Sun, Antonio Gasparrini, and Gabriele Manoli. “Economic Valuation of Temperature-Related Mortality Attributed to Urban Heat Islands in European Cities.” <i>Nature Communications</i>. Springer Nature, 2023. <a href=\"https://doi.org/10.1038/s41467-023-43135-z\">https://doi.org/10.1038/s41467-023-43135-z</a>.","mla":"Huang, Wan Ting Katty, et al. “Economic Valuation of Temperature-Related Mortality Attributed to Urban Heat Islands in European Cities.” <i>Nature Communications</i>, vol. 14, no. 1, 7438, Springer Nature, 2023, doi:<a href=\"https://doi.org/10.1038/s41467-023-43135-z\">10.1038/s41467-023-43135-z</a>.","short":"W.T.K. Huang, P. Masselot, E. Bou-Zeid, S. Fatichi, A. Paschalis, T. Sun, A. Gasparrini, G. Manoli, Nature Communications 14 (2023).","ista":"Huang WTK, Masselot P, Bou-Zeid E, Fatichi S, Paschalis A, Sun T, Gasparrini A, Manoli G. 2023. Economic valuation of temperature-related mortality attributed to urban heat islands in European cities. Nature Communications. 14(1), 7438.","apa":"Huang, W. T. K., Masselot, P., Bou-Zeid, E., Fatichi, S., Paschalis, A., Sun, T., … Manoli, G. (2023). Economic valuation of temperature-related mortality attributed to urban heat islands in European cities. <i>Nature Communications</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41467-023-43135-z\">https://doi.org/10.1038/s41467-023-43135-z</a>","ieee":"W. T. K. Huang <i>et al.</i>, “Economic valuation of temperature-related mortality attributed to urban heat islands in European cities,” <i>Nature Communications</i>, vol. 14, no. 1. Springer Nature, 2023."},"article_number":"7438","publication":"Nature Communications","article_type":"original","volume":14,"extern":"1","date_created":"2026-07-27T12:30:24Z","pmid":1,"type":"journal_article","month":"11","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1","url":"https://doi.org/10.1038/s41467-023-43135-z"}],"scopus_import":"1","OA_place":"publisher","publication_identifier":{"eissn":["2041-1723"]},"publisher":"Springer Nature","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"date_updated":"2026-08-06T11:08:56Z","das_tickbox":"1","title":"Economic valuation of temperature-related mortality attributed to urban heat islands in European cities","DOAJ_listed":"1","oa":1,"day":"17"},{"quality_controlled":"1","doi":"10.1088/1748-9326/acaf0f","date_published":"2023-01-12T00:00:00Z","fulldoi":"https://doi.org/10.1088/1748-9326/acaf0f","oa_version":"Published Version","abstract":[{"lang":"eng","text":"The capacity of vegetation to mitigate excessive urban heat has been well documented. However, the cooling potential provided by urban vegetation during heatwaves is less known even though heatwaves have been projected to be more severe with climate change. Across 24 global metropolises, we combine 30 m resolution satellite observations with a theoretical leaf energy balance model to quantify the change of the leaf-to-air temperature difference and stomatal conductance during heatwaves from 2000 to 2020. We found the responses of urban vegetation to heatwaves differ significantly across cities and they are mediated by climate forcing and human management. During heatwaves, vegetation in Mediterranean and midlatitude-humid cities shows a significant decrease in cooling potential in most cases due to large stomatal closures, while vegetation in arid cities shows a cooling enhancement with an unmodified stomatal opening likely in response to intense irrigation. In comparison, the cooling potential of vegetation in high-latitude humid cities does not show significant changes. These responses have implications for future urban vegetation management strategies and urban planning."}],"intvolume":"        18","author":[{"first_name":"Jiacheng","last_name":"Zhao","full_name":"Zhao, Jiacheng"},{"first_name":"Naika","full_name":"Meili, Naika","last_name":"Meili"},{"first_name":"Xiang","full_name":"Zhao, Xiang","last_name":"Zhao"},{"first_name":"Simone","last_name":"Fatichi","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","full_name":"Fatichi, Simone"}],"issue":"1","publication_status":"published","article_processing_charge":"No","citation":{"ama":"Zhao J, Meili N, Zhao X, Fatichi S. Urban vegetation cooling potential during heatwaves depends on background climate. <i>Environmental Research Letters</i>. 2023;18(1). doi:<a href=\"https://doi.org/10.1088/1748-9326/acaf0f\">10.1088/1748-9326/acaf0f</a>","ieee":"J. Zhao, N. Meili, X. Zhao, and S. Fatichi, “Urban vegetation cooling potential during heatwaves depends on background climate,” <i>Environmental Research Letters</i>, vol. 18, no. 1. IOP Publishing, 2023.","ista":"Zhao J, Meili N, Zhao X, Fatichi S. 2023. Urban vegetation cooling potential during heatwaves depends on background climate. Environmental Research Letters. 18(1), 014035.","apa":"Zhao, J., Meili, N., Zhao, X., &#38; Fatichi, S. (2023). Urban vegetation cooling potential during heatwaves depends on background climate. <i>Environmental Research Letters</i>. IOP Publishing. <a href=\"https://doi.org/10.1088/1748-9326/acaf0f\">https://doi.org/10.1088/1748-9326/acaf0f</a>","chicago":"Zhao, Jiacheng, Naika Meili, Xiang Zhao, and Simone Fatichi. “Urban Vegetation Cooling Potential during Heatwaves Depends on Background Climate.” <i>Environmental Research Letters</i>. IOP Publishing, 2023. <a href=\"https://doi.org/10.1088/1748-9326/acaf0f\">https://doi.org/10.1088/1748-9326/acaf0f</a>.","mla":"Zhao, Jiacheng, et al. “Urban Vegetation Cooling Potential during Heatwaves Depends on Background Climate.” <i>Environmental Research Letters</i>, vol. 18, no. 1, 014035, IOP Publishing, 2023, doi:<a href=\"https://doi.org/10.1088/1748-9326/acaf0f\">10.1088/1748-9326/acaf0f</a>.","short":"J. Zhao, N. Meili, X. Zhao, S. Fatichi, Environmental Research Letters 18 (2023)."},"article_number":"014035","publication":"Environmental Research Letters","keyword":["Urban vegetation","Heatwave","Cooling potential","Stomatal behavior"],"year":"2023","OA_type":"gold","_id":"22517","user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd","status":"public","scopus_import":"1","OA_place":"publisher","publication_identifier":{"eissn":["1748-9326"]},"publisher":"IOP Publishing","date_created":"2026-07-27T12:30:24Z","extern":"1","article_type":"letter_note","volume":18,"month":"01","type":"journal_article","main_file_link":[{"open_access":"1","url":"https://doi.org/0.1088/1748-9326/acaf0f"}],"language":[{"iso":"eng"}],"oa":1,"day":"12","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"date_updated":"2026-08-06T11:33:12Z","das_tickbox":"1","DOAJ_listed":"1","title":"Urban vegetation cooling potential during heatwaves depends on background climate"},{"das_tickbox":"1","title":"Thermodynamics of diamond formation from hydrocarbon mixtures in planets","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"date_updated":"2026-08-07T10:50:07Z","day":"27","oa":1,"file":[{"date_created":"2023-03-07T10:58:00Z","access_level":"open_access","success":1,"date_updated":"2023-03-07T10:58:00Z","creator":"cchlebak","file_name":"2023_NatComm_Cheng.pdf","relation":"main_file","content_type":"application/pdf","checksum":"5ff61ad21511950c15abb73b18613883","file_size":1946443,"file_id":"12713"}],"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","language":[{"iso":"eng"}],"department":[{"_id":"BiCh"}],"volume":14,"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_type":"original","pmid":1,"date_created":"2023-03-05T23:01:04Z","month":"02","supplementarymaterial":"no","type":"journal_article","ddc":["540"],"publication_identifier":{"eissn":["2041-1723"]},"publisher":"Springer Nature","has_accepted_license":"1","scopus_import":"1","file_date_updated":"2023-03-07T10:58:00Z","corr_author":"1","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","status":"public","_id":"12702","year":"2023","article_number":"1104","publication":"Nature Communications","external_id":{"pmid":["36843123"],"isi":["000939678300002"]},"article_processing_charge":"No","citation":{"short":"B. Cheng, S. Hamel, M. Bethkenhagen, Nature Communications 14 (2023).","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>.","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>.","ista":"Cheng B, Hamel S, Bethkenhagen M. 2023. Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. 14, 1104.","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>","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.","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>"},"intvolume":"        14","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"}],"author":[{"full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","orcid":"0000-0002-3584-9632","first_name":"Bingqing"},{"first_name":"Sebastien","full_name":"Hamel, Sebastien","last_name":"Hamel"},{"last_name":"Bethkenhagen","full_name":"Bethkenhagen, Mandy","id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","first_name":"Mandy","orcid":"0000-0002-1838-2129"}],"publication_status":"published","fulldoi":"https://doi.org/10.1038/s41467-023-36841-1","project":[{"_id":"9B861AAC-BA93-11EA-9121-9846C619BF3A","name":"NOMIS Fellowship Program"}],"oa_version":"Published Version","isi":1,"date_published":"2023-02-27T00:00:00Z","doi":"10.1038/s41467-023-36841-1","quality_controlled":"1","researchdata_availability":"yes"},{"arxiv":1,"language":[{"iso":"eng"}],"department":[{"_id":"BiCh"}],"file":[{"creator":"dernst","file_name":"2023_JourChemicalPhysics_Schmid.pdf","date_created":"2023-05-08T07:44:49Z","access_level":"open_access","date_updated":"2023-05-08T07:44:49Z","success":1,"checksum":"4ab8c965f2fa4e17920bfa846847f137","file_id":"12918","file_size":6499468,"relation":"main_file","content_type":"application/pdf"}],"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.","type":"journal_article","ddc":["540"],"month":"04","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.","volume":158,"article_type":"original","pmid":1,"date_created":"2023-05-07T22:01:03Z","publisher":"AIP Publishing","publication_identifier":{"eissn":["1089-7690"]},"scopus_import":"1","file_date_updated":"2023-05-08T07:44:49Z","corr_author":"1","has_accepted_license":"1","title":"Computing chemical potentials of adsorbed or confined fluids","das_tickbox":"1","date_updated":"2026-08-07T10:55:19Z","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"day":"24","related_material":{"link":[{"url":"https://github.com/BingqingCheng/mu-adsorption","relation":"software"},{"relation":"software","url":"https://github.com/BingqingCheng/S0"}]},"oa":1,"issue":"16","publication_status":"published","author":[{"full_name":"Schmid, Rochus","last_name":"Schmid","first_name":"Rochus"},{"last_name":"Cheng","full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","first_name":"Bingqing","orcid":"0000-0002-3584-9632"}],"abstract":[{"text":"The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using existing statistical mechanical methods. We introduce a computational framework that utilizes static structure factors, thermodynamic integration, and free energy perturbation for calculating the absolute chemical potential of fluids. For demonstration, we apply the method to compute the adsorption isotherms of carbon dioxide in a metal-organic framework and water in carbon nanotubes.","lang":"eng"}],"intvolume":"       158","fulldoi":"https://doi.org/10.1063/5.0146711","date_published":"2023-04-24T00:00:00Z","isi":1,"oa_version":"Published Version","doi":"10.1063/5.0146711","quality_controlled":"1","researchdata_availability":"yes","status":"public","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","_id":"12912","year":"2023","publication":"The Journal of Chemical Physics","article_number":"161101 ","citation":{"ama":"Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids. <i>The Journal of Chemical Physics</i>. 2023;158(16). doi:<a href=\"https://doi.org/10.1063/5.0146711\">10.1063/5.0146711</a>","mla":"Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” <i>The Journal of Chemical Physics</i>, vol. 158, no. 16, 161101, AIP Publishing, 2023, doi:<a href=\"https://doi.org/10.1063/5.0146711\">10.1063/5.0146711</a>.","chicago":"Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2023. <a href=\"https://doi.org/10.1063/5.0146711\">https://doi.org/10.1063/5.0146711</a>.","short":"R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).","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>","ista":"Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 158(16), 161101.","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."},"external_id":{"pmid":["37093149"],"isi":["001010676000010"],"arxiv":["2302.01297"]},"article_processing_charge":"No"},{"type":"journal_article","month":"04","ddc":["000","540"],"supplementarymaterial":"yes","article_type":"original","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.","date_created":"2023-04-30T22:01:06Z","language":[{"iso":"eng"}],"department":[{"_id":"BiCh"}],"dataavailabilitystatement":"Data and code for this paper are publicly available at https://gitlab.mpcdf.mpg.de/kchen/localized-intensive-property-prediciton.git.","file":[{"file_name":"2023_ChemialScience_Chen.pdf","creator":"dernst","success":1,"date_updated":"2023-05-02T07:17:05Z","date_created":"2023-05-02T07:17:05Z","access_level":"open_access","file_size":1515446,"file_id":"12883","checksum":"5eeec69a51e192dcd94b955d84423836","content_type":"application/pdf","relation":"main_file"}],"file_date_updated":"2023-05-02T07:17:05Z","scopus_import":"1","has_accepted_license":"1","publisher":"Royal Society of Chemistry","publication_identifier":{"eissn":["2041-6539"],"issn":["2041-6520"]},"date_updated":"2026-08-07T10:53:37Z","tmp":{"name":"Creative Commons Attribution 3.0 Unported (CC BY 3.0)","image":"/images/cc_by.png","short":"CC BY (3.0)","legal_code_url":"https://creativecommons.org/licenses/by/3.0/legalcode"},"title":"Physics-inspired machine learning of localized intensive properties","das_tickbox":"1","oa":1,"day":"10","fulldoi":"https://doi.org/10.1039/d3sc00841j","oa_version":"Published Version","date_published":"2023-04-10T00:00:00Z","isi":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","first_name":"Bingqing","full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng"},{"last_name":"Reuter","full_name":"Reuter, Karsten","first_name":"Karsten"},{"last_name":"Margraf","full_name":"Margraf, Johannes T.","first_name":"Johannes T."}],"publication_status":"published","abstract":[{"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.","lang":"eng"}],"researchdata_availability":"yes","doi":"10.1039/d3sc00841j","quality_controlled":"1","year":"2023","status":"public","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","_id":"12879","citation":{"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>","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.","ista":"Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. 2023. Physics-inspired machine learning of localized intensive properties. Chemical Science.","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>","short":"K. Chen, C. Kunkel, B. Cheng, K. Reuter, J.T. Margraf, Chemical Science (2023).","chicago":"Chen, Ke, Christian Kunkel, Bingqing Cheng, Karsten Reuter, and Johannes T. Margraf. “Physics-Inspired Machine Learning of Localized Intensive Properties.” <i>Chemical Science</i>. Royal Society of Chemistry, 2023. <a href=\"https://doi.org/10.1039/d3sc00841j\">https://doi.org/10.1039/d3sc00841j</a>.","mla":"Chen, Ke, et al. “Physics-Inspired Machine Learning of Localized Intensive Properties.” <i>Chemical Science</i>, Royal Society of Chemistry, 2023, doi:<a href=\"https://doi.org/10.1039/d3sc00841j\">10.1039/d3sc00841j</a>."},"external_id":{"isi":["000971508100001"]},"article_processing_charge":"No","publication":"Chemical Science"},{"doi":"10.1038/s41467-023-41865-8","quality_controlled":"1","researchdata_availability":"yes","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."}],"intvolume":"        14","author":[{"id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","full_name":"Zeng, Zezhu","last_name":"Zeng","orcid":"0000-0001-5126-4928","first_name":"Zezhu"},{"last_name":"Wodaczek","id":"8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e","full_name":"Wodaczek, Felix","first_name":"Felix","orcid":"0009-0000-1457-795X"},{"first_name":"Keyang","full_name":"Liu, Keyang","last_name":"Liu"},{"first_name":"Frederick","full_name":"Stein, Frederick","last_name":"Stein"},{"first_name":"Jürg","last_name":"Hutter","full_name":"Hutter, Jürg"},{"first_name":"Ji","full_name":"Chen, Ji","last_name":"Chen"},{"orcid":"0000-0002-3584-9632","first_name":"Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","last_name":"Cheng"}],"publication_status":"published","fulldoi":"https://doi.org/10.1038/s41467-023-41865-8","isi":1,"oa_version":"Published Version","project":[{"call_identifier":"H2020","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","name":"IST-BRIDGE: International postdoctoral program","grant_number":"101034413"}],"date_published":"2023-10-02T00:00:00Z","article_number":"6131","publication":"Nature Communications","external_id":{"pmid":["37783698"],"isi":["001084354900008"],"arxiv":["2303.07433"]},"article_processing_charge":"Yes","citation":{"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.","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.","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>","short":"Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature Communications 14 (2023).","mla":"Zeng, Zezhu, et al. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.” <i>Nature Communications</i>, vol. 14, 6131, Springer Nature, 2023, doi:<a href=\"https://doi.org/10.1038/s41467-023-41865-8\">10.1038/s41467-023-41865-8</a>.","chicago":"Zeng, Zezhu, Felix Wodaczek, Keyang Liu, Frederick Stein, Jürg Hutter, Ji Chen, and Bingqing Cheng. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.” <i>Nature Communications</i>. Springer Nature, 2023. <a href=\"https://doi.org/10.1038/s41467-023-41865-8\">https://doi.org/10.1038/s41467-023-41865-8</a>.","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>"},"status":"public","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","_id":"14425","year":"2023","publication_identifier":{"eissn":["2041-1723"]},"ec_funded":1,"publisher":"Springer Nature","has_accepted_license":"1","file_date_updated":"2023-10-16T07:34:49Z","scopus_import":"1","corr_author":"1","file":[{"file_name":"2023_NatureComm_Zeng.pdf","creator":"dernst","date_updated":"2023-10-16T07:34:49Z","success":1,"date_created":"2023-10-16T07:34:49Z","access_level":"open_access","file_id":"14432","file_size":3194116,"checksum":"7d1dffd36b672ec679f08f70ce79da87","content_type":"application/pdf","relation":"main_file"}],"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).","arxiv":1,"language":[{"iso":"eng"}],"department":[{"_id":"BiCh"},{"_id":"GradSch"}],"volume":14,"article_type":"original","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.","pmid":1,"date_created":"2023-10-15T22:01:10Z","type":"journal_article","month":"10","supplementarymaterial":"yes","ddc":["540","000"],"related_material":{"link":[{"url":"https://github.com/BingqingCheng/TiO2-water","relation":"software"}]},"day":"02","oa":1,"das_tickbox":"1","title":"Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"date_updated":"2026-08-07T11:00:29Z"},{"file_date_updated":"2023-11-28T08:39:06Z","scopus_import":"1","corr_author":"1","has_accepted_license":"1","publisher":"AIP Publishing","publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"supplementarymaterial":"no","ddc":["530","540"],"type":"journal_article","month":"11","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.","volume":159,"article_type":"original","date_created":"2023-11-26T23:00:54Z","pmid":1,"language":[{"iso":"eng"}],"arxiv":1,"department":[{"_id":"BiCh"}],"file":[{"access_level":"open_access","date_created":"2023-11-28T08:39:06Z","success":1,"date_updated":"2023-11-28T08:39:06Z","creator":"dernst","file_name":"2023_JourChemicalPhysics_Reinhardt.pdf","relation":"main_file","content_type":"application/pdf","checksum":"f668ee0d07096eef81159d05bc27aabc","file_id":"14620","file_size":6276059}],"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.","oa":1,"day":"14","related_material":{"record":[{"status":"public","relation":"research_data","id":"14619"}]},"date_updated":"2026-08-07T11:07:46Z","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"title":"A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals","das_tickbox":"1","researchdata_availability":"yes","doi":"10.1063/5.0173341","quality_controlled":"1","date_published":"2023-11-14T00:00:00Z","fulldoi":"https://doi.org/10.1063/5.0173341","oa_version":"Published Version","isi":1,"author":[{"last_name":"Reinhardt","full_name":"Reinhardt, Aleks","first_name":"Aleks"},{"full_name":"Chew, Pin Yu","last_name":"Chew","first_name":"Pin Yu"},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","last_name":"Cheng","orcid":"0000-0002-3584-9632","first_name":"Bingqing"}],"issue":"18","publication_status":"published","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."}],"intvolume":"       159","citation":{"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.","ista":"Reinhardt A, Chew PY, Cheng B. 2023. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 159(18), 184110.","apa":"Reinhardt, A., Chew, P. Y., &#38; Cheng, B. (2023). A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0173341\">https://doi.org/10.1063/5.0173341</a>","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>.","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>.","short":"A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).","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>"},"external_id":{"pmid":["37962445"],"isi":["001137066700001"],"arxiv":["2308.10886"]},"article_processing_charge":"Yes (in subscription journal)","publication":"Journal of Chemical Physics","article_number":"184110","year":"2023","status":"public","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","_id":"14603"},{"fulldoi":"https://doi.org/10.1103/PhysRevE.107.065207","date_published":"2023-06-14T00:00:00Z","isi":1,"oa_version":"Preprint","intvolume":"       107","abstract":[{"text":"We study ab initio approaches for calculating x-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula that expresses the inelastic contribution in terms of the dielectric function. We study the electronic dynamic structure factor computed from the Mermin dielectric function using an ab initio electron-ion collision frequency in comparison to computations using a linear-response time-dependent density functional theory (LR-TDDFT) framework for hydrogen and beryllium and investigate the dispersion of free-free and bound-free contributions to the scattering signal. A separate treatment of these contributions, where only the free-free part follows the Mermin dispersion, shows good agreement with LR-TDDFT results for ambient-density beryllium, but breaks down for highly compressed matter where the bound states become pressure ionized. LR-TDDFT is used to reanalyze x-ray Thomson scattering experiments on beryllium demonstrating strong deviations from the plasma conditions inferred with traditional analytic models at small scattering angles.","lang":"eng"}],"issue":"6","publication_status":"published","author":[{"first_name":"Maximilian","last_name":"Schörner","full_name":"Schörner, Maximilian"},{"full_name":"Bethkenhagen, Mandy","id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","last_name":"Bethkenhagen","orcid":"0000-0002-1838-2129","first_name":"Mandy"},{"last_name":"Döppner","full_name":"Döppner, Tilo","first_name":"Tilo"},{"full_name":"Kraus, Dominik","last_name":"Kraus","first_name":"Dominik"},{"first_name":"Luke B.","full_name":"Fletcher, Luke B.","last_name":"Fletcher"},{"first_name":"Siegfried H.","full_name":"Glenzer, Siegfried H.","last_name":"Glenzer"},{"first_name":"Ronald","full_name":"Redmer, Ronald","last_name":"Redmer"}],"researchdata_availability":"no","quality_controlled":"1","doi":"10.1103/PhysRevE.107.065207","year":"2023","_id":"13231","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","status":"public","article_processing_charge":"No","external_id":{"arxiv":["2301.01545"],"isi":["001020265000002"],"pmid":["37464593"]},"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>","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>","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).","mla":"Schörner, Maximilian, et al. “X-Ray Thomson Scattering Spectra from Density Functional Theory Molecular Dynamics Simulations Based on a Modified Chihara Formula.” <i>Physical Review E</i>, vol. 107, no. 6, 065207, American Physical Society, 2023, doi:<a href=\"https://doi.org/10.1103/PhysRevE.107.065207\">10.1103/PhysRevE.107.065207</a>.","chicago":"Schörner, Maximilian, Mandy Bethkenhagen, Tilo Döppner, Dominik Kraus, Luke B. Fletcher, Siegfried H. Glenzer, and Ronald Redmer. “X-Ray Thomson Scattering Spectra from Density Functional Theory Molecular Dynamics Simulations Based on a Modified Chihara Formula.” <i>Physical Review E</i>. American Physical Society, 2023. <a href=\"https://doi.org/10.1103/PhysRevE.107.065207\">https://doi.org/10.1103/PhysRevE.107.065207</a>."},"article_number":"065207","publication":"Physical Review E","pmid":1,"date_created":"2023-07-16T22:01:10Z","article_type":"original","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.","volume":107,"month":"06","supplementarymaterial":"no","type":"journal_article","department":[{"_id":"BiCh"}],"main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2301.01545"}],"language":[{"iso":"eng"}],"arxiv":1,"scopus_import":"1","publication_identifier":{"eissn":["2470-0053"],"issn":["2470-0045"]},"publisher":"American Physical Society","date_updated":"2026-08-07T10:59:03Z","das_tickbox":"0","title":"X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula","oa":1,"day":"14"},{"day":"01","date_updated":"2026-08-07T11:09:12Z","title":"Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I)","das_tickbox":"0","scopus_import":"1","corr_author":"1","publisher":"American Physical Society","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"ec_funded":1,"type":"journal_article","month":"11","supplementarymaterial":"yes","article_type":"original","volume":108,"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.","date_created":"2023-11-26T23:00:54Z","language":[{"iso":"eng"}],"department":[{"_id":"BiCh"}],"citation":{"apa":"Ouyang, N., Zeng, Z., Wang, C., Wang, Q., &#38; Chen, Y. (2023). Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). <i>Physical Review B</i>. American Physical Society. <a href=\"https://doi.org/10.1103/PhysRevB.108.174302\">https://doi.org/10.1103/PhysRevB.108.174302</a>","ieee":"N. Ouyang, Z. Zeng, C. Wang, Q. Wang, and Y. Chen, “Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I),” <i>Physical Review B</i>, vol. 108, no. 17. American Physical Society, 2023.","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>.","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>.","short":"N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).","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>"},"external_id":{"isi":["001101152500001"]},"article_processing_charge":"No","publication":"Physical Review B","article_number":"174302","year":"2023","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","status":"public","_id":"14605","researchdata_availability":"no","doi":"10.1103/PhysRevB.108.174302","quality_controlled":"1","fulldoi":"https://doi.org/10.1103/PhysRevB.108.174302","isi":1,"project":[{"_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","call_identifier":"H2020","grant_number":"101034413","name":"IST-BRIDGE: International postdoctoral program"}],"oa_version":"None","date_published":"2023-11-01T00:00:00Z","publication_status":"published","issue":"17","author":[{"last_name":"Ouyang","full_name":"Ouyang, Niuchang","first_name":"Niuchang"},{"last_name":"Zeng","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","full_name":"Zeng, Zezhu","first_name":"Zezhu","orcid":"0000-0001-5126-4928"},{"full_name":"Wang, Chen","last_name":"Wang","first_name":"Chen"},{"last_name":"Wang","full_name":"Wang, Qi","first_name":"Qi"},{"first_name":"Yue","full_name":"Chen, Yue","last_name":"Chen"}],"intvolume":"       108","abstract":[{"text":"The phonon transport mechanisms and ultralow lattice thermal conductivities (κL) in silver halide AgX (X=Cl,Br,I) compounds are not yet well understood. Herein, we study the lattice dynamics and thermal property of AgX under the framework of perturbation theory and the two-channel Wigner thermal transport model based on accurate machine learning potentials. We find that an accurate extraction of the third-order atomic force constants from largely displaced configurations is significant for the calculation of the κL of AgX, and the coherence thermal transport is also non-negligible. In AgI, however, the calculated κL still considerably overestimates the experimental values even including four-phonon scatterings. Molecular dynamics (MD) simulations using machine learning potential suggest an important role of the higher-than-fourth-order lattice anharmonicity in the low-frequency phonon linewidths of AgI at room temperature, which can be related to the simultaneous restrictions of the three- and four-phonon phase spaces. The κL of AgI calculated using MD phonon lifetimes including full-order lattice anharmonicity shows a better agreement with experiments.","lang":"eng"}]},{"doi":"10.5281/ZENODO.8398094","publisher":"Zenodo","has_accepted_license":"1","corr_author":"1","abstract":[{"lang":"eng","text":"Data underlying the publication \"A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals\" (DOI https://doi.org/10.1063/5.0173341)."}],"department":[{"_id":"BiCh"}],"main_file_link":[{"url":"https://doi.org/10.5281/zenodo.8398094","open_access":"1"}],"author":[{"last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","first_name":"Bingqing","orcid":"0000-0002-3584-9632"}],"date_created":"2023-11-28T08:32:18Z","oa_version":"Published Version","fulldoi":"https://doi.org/10.5281/ZENODO.8398094","date_published":"2023-10-02T00:00:00Z","type":"research_data_reference","ddc":["530"],"month":"10","related_material":{"record":[{"id":"14603","relation":"used_in_publication","status":"public"}]},"day":"02","article_processing_charge":"No","oa":1,"citation":{"ama":"Cheng B. BingqingCheng/solubility: V1.0. 2023. doi:<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>.","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>.","short":"B. Cheng, (2023).","ista":"Cheng B. 2023. BingqingCheng/solubility: V1.0, Zenodo, <a href=\"https://doi.org/10.5281/ZENODO.8398094\">10.5281/ZENODO.8398094</a>.","ieee":"B. Cheng, “BingqingCheng/solubility: V1.0.” Zenodo, 2023.","apa":"Cheng, B. (2023). BingqingCheng/solubility: V1.0. Zenodo. <a href=\"https://doi.org/10.5281/ZENODO.8398094\">https://doi.org/10.5281/ZENODO.8398094</a>"},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","status":"public","title":"BingqingCheng/solubility: V1.0","_id":"14619","year":"2023","date_updated":"2026-08-07T11:07:45Z"},{"file":[{"file_size":3155843,"file_id":"13219","checksum":"e07d5323f9c0e5cbd1ad6453f29440ab","content_type":"application/pdf","relation":"main_file","file_name":"2023_JACS_Bunting.pdf","creator":"cchlebak","success":1,"date_updated":"2023-07-12T10:22:04Z","date_created":"2023-07-12T10:22:04Z","access_level":"open_access"}],"language":[{"iso":"eng"}],"department":[{"_id":"MaIb"},{"_id":"BiCh"}],"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.","volume":145,"article_type":"original","pmid":1,"date_created":"2023-07-12T09:16:40Z","page":"14894-14902","type":"journal_article","supplementarymaterial":"yes","ddc":["540"],"month":"06","publication_identifier":{"issn":["0002-7863"],"eissn":["1520-5126"]},"publisher":"American Chemical Society","has_accepted_license":"1","file_date_updated":"2023-07-12T10:22:04Z","scopus_import":"1","corr_author":"1","das_tickbox":"0","title":"Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"date_updated":"2026-08-07T11:37:26Z","day":"30","oa":1,"intvolume":"       145","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."}],"author":[{"last_name":"Bunting","id":"91deeae8-1207-11ec-b130-c194ad5b50c6","full_name":"Bunting, Rhys","first_name":"Rhys","orcid":"0000-0001-6928-074X"},{"last_name":"Wodaczek","full_name":"Wodaczek, Felix","id":"8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e","first_name":"Felix","orcid":"0009-0000-1457-795X"},{"last_name":"Torabi","full_name":"Torabi, Tina","first_name":"Tina"},{"last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","first_name":"Bingqing","orcid":"0000-0002-3584-9632"}],"publication_status":"published","issue":"27","fulldoi":"https://doi.org/10.1021/jacs.3c04030","isi":1,"date_published":"2023-06-30T00:00:00Z","oa_version":"Published Version","doi":"10.1021/jacs.3c04030","quality_controlled":"1","researchdata_availability":"no","status":"public","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","_id":"13216","year":"2023","keyword":["Colloid and Surface Chemistry","Biochemistry","General Chemistry","Catalysis"],"publication":"Journal of the American Chemical Society","external_id":{"isi":["001020623900001"],"pmid":["37390457"]},"article_processing_charge":"Yes (via OA deal)","citation":{"ama":"Bunting R, Wodaczek F, Torabi T, Cheng B. Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. <i>Journal of the American Chemical Society</i>. 2023;145(27):14894-14902. doi:<a href=\"https://doi.org/10.1021/jacs.3c04030\">10.1021/jacs.3c04030</a>","chicago":"Bunting, Rhys, Felix Wodaczek, Tina Torabi, and Bingqing Cheng. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.” <i>Journal of the American Chemical Society</i>. American Chemical Society, 2023. <a href=\"https://doi.org/10.1021/jacs.3c04030\">https://doi.org/10.1021/jacs.3c04030</a>.","mla":"Bunting, Rhys, et al. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.” <i>Journal of the American Chemical Society</i>, vol. 145, no. 27, American Chemical Society, 2023, pp. 14894–902, doi:<a href=\"https://doi.org/10.1021/jacs.3c04030\">10.1021/jacs.3c04030</a>.","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.","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.","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>"}},{"related_material":{"link":[{"relation":"erratum","url":"https://doi.org/10.1038/s41567-023-02130-3"}]},"day":"01","date_updated":"2026-08-07T11:34:35Z","das_tickbox":"1","title":"Melting curve of superionic ammonia at planetary interior conditions","scopus_import":"1","publication_identifier":{"issn":["1745-2473"],"eissn":["1745-2481"]},"publisher":"Springer Nature","page":"1280-1285","date_created":"2023-06-04T22:01:02Z","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.","article_type":"original","volume":19,"supplementarymaterial":"yes","type":"journal_article","month":"09","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).","department":[{"_id":"BiCh"}],"language":[{"iso":"eng"}],"article_processing_charge":"No","external_id":{"isi":["000996921200001"]},"citation":{"ama":"Hernandez J-A, Bethkenhagen M, Ninet S, et al. Melting curve of superionic ammonia at planetary interior conditions. <i>Nature Physics</i>. 2023;19:1280-1285. doi:<a href=\"https://doi.org/10.1038/s41567-023-02074-8\">10.1038/s41567-023-02074-8</a>","chicago":"Hernandez, J.-A., Mandy Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix, F. Datchi, M. Guarguaglini, et al. “Melting Curve of Superionic Ammonia at Planetary Interior Conditions.” <i>Nature Physics</i>. Springer Nature, 2023. <a href=\"https://doi.org/10.1038/s41567-023-02074-8\">https://doi.org/10.1038/s41567-023-02074-8</a>.","mla":"Hernandez, J. A., et al. “Melting Curve of Superionic Ammonia at Planetary Interior Conditions.” <i>Nature Physics</i>, vol. 19, Springer Nature, 2023, pp. 1280–85, doi:<a href=\"https://doi.org/10.1038/s41567-023-02074-8\">10.1038/s41567-023-02074-8</a>.","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.","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.","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."},"publication":"Nature Physics","year":"2023","_id":"13118","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","status":"public","researchdata_availability":"yes","quality_controlled":"1","doi":"10.1038/s41567-023-02074-8","fulldoi":"https://doi.org/10.1038/s41567-023-02074-8","date_published":"2023-09-01T00:00:00Z","isi":1,"oa_version":"None","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"}],"intvolume":"        19","publication_status":"published","author":[{"first_name":"J.-A.","last_name":"Hernandez","full_name":"Hernandez, J.-A."},{"orcid":"0000-0002-1838-2129","first_name":"Mandy","full_name":"Bethkenhagen, Mandy","id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","last_name":"Bethkenhagen"},{"last_name":"Ninet","full_name":"Ninet, S.","first_name":"S."},{"first_name":"M.","last_name":"French","full_name":"French, M."},{"first_name":"A.","last_name":"Benuzzi-Mounaix","full_name":"Benuzzi-Mounaix, A."},{"full_name":"Datchi, F.","last_name":"Datchi","first_name":"F."},{"full_name":"Guarguaglini, M.","last_name":"Guarguaglini","first_name":"M."},{"full_name":"Lefevre, F.","last_name":"Lefevre","first_name":"F."},{"full_name":"Occelli, F.","last_name":"Occelli","first_name":"F."},{"full_name":"Redmer, R.","last_name":"Redmer","first_name":"R."},{"last_name":"Vinci","full_name":"Vinci, T.","first_name":"T."},{"last_name":"Ravasio","full_name":"Ravasio, A.","first_name":"A."}]},{"article_number":"134109","publication":"Physical Review B","external_id":{"isi":["000974672600001"]},"article_processing_charge":"No","citation":{"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>.","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>.","short":"M. French, M. Bethkenhagen, A. Ravasio, J.A. Hernandez, Physical Review B 107 (2023).","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>","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.","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.","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>"},"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","status":"public","_id":"13039","year":"2023","doi":"10.1103/PhysRevB.107.134109","quality_controlled":"1","researchdata_availability":"no","intvolume":"       107","abstract":[{"text":"We calculate reflectivities of dynamically compressed water, water-ethanol mixtures, and ammonia at infrared and optical wavelengths with density functional theory and molecular dynamics simulations. The influence of the exchange-correlation functional on the results is examined in detail. Our findings indicate that the consistent use of the HSE hybrid functional reproduces experimental results much better than the commonly used PBE functional. The HSE functional offers not only a more accurate description of the electronic band gap but also shifts the onset of molecular dissociation in the molecular dynamics simulations to significantly higher pressures. We also highlight the importance of using accurate reference standards in reflectivity experiments and reanalyze infrared and optical reflectivity data from recent experiments. Thus, our combined theoretical and experimental work explains and resolves lingering discrepancies between calculations and measurements for the investigated molecular substances under shock compression.","lang":"eng"}],"issue":"13","publication_status":"published","author":[{"full_name":"French, Martin","last_name":"French","first_name":"Martin"},{"full_name":"Bethkenhagen, Mandy","id":"201939f4-803f-11ed-ab7e-d8da4bd1517f","last_name":"Bethkenhagen","orcid":"0000-0002-1838-2129","first_name":"Mandy"},{"first_name":"Alessandra","last_name":"Ravasio","full_name":"Ravasio, Alessandra"},{"full_name":"Hernandez, Jean Alexis","last_name":"Hernandez","first_name":"Jean Alexis"}],"isi":1,"fulldoi":"https://doi.org/10.1103/PhysRevB.107.134109","date_published":"2023-04-01T00:00:00Z","oa_version":"None","day":"01","das_tickbox":"0","title":"Ab initio calculation of the reflectivity of molecular fluids under shock compression","date_updated":"2026-08-07T11:29:21Z","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"publisher":"American Physical Society","scopus_import":"1","language":[{"iso":"eng"}],"department":[{"_id":"BiCh"}],"article_type":"original","volume":107,"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. ","date_created":"2023-05-21T22:01:04Z","supplementarymaterial":"no","type":"journal_article","month":"04"},{"OA_place":"publisher","scopus_import":"1","publication_identifier":{"eissn":["1944-7973"],"issn":["0043-1397"]},"publisher":"American Geophysical Union","date_created":"2026-07-27T12:30:24Z","extern":"1","volume":59,"article_type":"original","month":"10","type":"journal_article","main_file_link":[{"url":"https://doi.org/10.1029/2022WR033841","open_access":"1"}],"language":[{"iso":"eng"}],"oa":1,"day":"01","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","short":"CC BY-NC-ND (4.0)","image":"/images/cc_by_nc_nd.png","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)"},"date_updated":"2026-08-11T05:45:52Z","das_tickbox":"1","title":"Land surface modeling in the himalayas: on the importance of evaporative fluxes for the water balance of a high‐elevation catchment","quality_controlled":"1","doi":"10.1029/2022wr033841","date_published":"2023-10-01T00:00:00Z","fulldoi":"https://doi.org/10.1029/2022wr033841","oa_version":"Published Version","intvolume":"        59","abstract":[{"lang":"eng","text":"High Mountain Asia (HMA) is among the most vulnerable water towers globally and yet future projections of water availability in and from its high-mountain catchments remain uncertain, as their hydrologic response to ongoing environmental changes is complex. Mechanistic modeling approaches incorporating cryospheric, hydrological, and vegetation processes in high spatial, temporal, and physical detail have never been applied for high-elevation catchments of HMA. We use a land surface model at high spatial and temporal resolution (100 m and hourly) to simulate the coupled dynamics of energy, water, and vegetation for the 350 km2 Langtang catchment (Nepal). We compare our model outputs for one hydrological year against a large set of observations to gain insight into the partitioning of the water balance at the subseasonal scale and across elevation bands. During the simulated hydrological year, we find that evapotranspiration is a key component of the total water balance, as it causes about the equivalent of 20% of all the available precipitation or 154% of the water production from glacier melt in the basin to return directly to the atmosphere. The depletion of the cryospheric water budget is dominated by snow melt, but at high elevations is primarily dictated by snow and ice sublimation. Snow sublimation is the dominant vapor flux (49%) at the catchment scale, accounting for the equivalent of 11% of snowfall, 17% of snowmelt, and 75% of ice melt, respectively. We conclude that simulations should consider sublimation and other evaporative fluxes explicitly, as otherwise water balance estimates can be ill-quantified."}],"issue":"10","author":[{"full_name":"Buri, Pascal","last_name":"Buri","first_name":"Pascal"},{"first_name":"Simone","last_name":"Fatichi","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","full_name":"Fatichi, Simone"},{"first_name":"Thomas E.","full_name":"Shaw, Thomas E.","last_name":"Shaw"},{"first_name":"Evan S.","full_name":"Miles, Evan S.","last_name":"Miles"},{"first_name":"Michael J.","full_name":"McCarthy, Michael J.","last_name":"McCarthy"},{"first_name":"Catriona L.","last_name":"Fyffe","full_name":"Fyffe, Catriona L."},{"first_name":"Stefan","last_name":"Fugger","full_name":"Fugger, Stefan"},{"full_name":"Ren, Shaoting","last_name":"Ren","first_name":"Shaoting"},{"last_name":"Kneib","full_name":"Kneib, Marin","first_name":"Marin"},{"full_name":"Jouberton, Achille","last_name":"Jouberton","first_name":"Achille"},{"first_name":"Jakob","last_name":"Steiner","full_name":"Steiner, Jakob"},{"first_name":"Koji","full_name":"Fujita, Koji","last_name":"Fujita"},{"full_name":"Pellicciotti, Francesca","last_name":"Pellicciotti","first_name":"Francesca"}],"publication_status":"published","article_processing_charge":"No","citation":{"ama":"Buri P, Fatichi S, Shaw TE, et al. Land surface modeling in the himalayas: on the importance of evaporative fluxes for the water balance of a high‐elevation catchment. <i>Water Resources Research</i>. 2023;59(10). doi:<a href=\"https://doi.org/10.1029/2022wr033841\">10.1029/2022wr033841</a>","apa":"Buri, P., Fatichi, S., Shaw, T. E., Miles, E. S., McCarthy, M. J., Fyffe, C. L., … Pellicciotti, F. (2023). Land surface modeling in the himalayas: on the importance of evaporative fluxes for the water balance of a high‐elevation catchment. <i>Water Resources Research</i>. American Geophysical Union. <a href=\"https://doi.org/10.1029/2022wr033841\">https://doi.org/10.1029/2022wr033841</a>","ieee":"P. Buri <i>et al.</i>, “Land surface modeling in the himalayas: on the importance of evaporative fluxes for the water balance of a high‐elevation catchment,” <i>Water Resources Research</i>, vol. 59, no. 10. American Geophysical Union, 2023.","ista":"Buri P, Fatichi S, Shaw TE, Miles ES, McCarthy MJ, Fyffe CL, Fugger S, Ren S, Kneib M, Jouberton A, Steiner J, Fujita K, Pellicciotti F. 2023. Land surface modeling in the himalayas: on the importance of evaporative fluxes for the water balance of a high‐elevation catchment. Water Resources Research. 59(10), e2022WR033841.","chicago":"Buri, Pascal, Simone Fatichi, Thomas E. Shaw, Evan S. Miles, Michael J. McCarthy, Catriona L. Fyffe, Stefan Fugger, et al. “Land Surface Modeling in the Himalayas: On the Importance of Evaporative Fluxes for the Water Balance of a High‐elevation Catchment.” <i>Water Resources Research</i>. American Geophysical Union, 2023. <a href=\"https://doi.org/10.1029/2022wr033841\">https://doi.org/10.1029/2022wr033841</a>.","mla":"Buri, Pascal, et al. “Land Surface Modeling in the Himalayas: On the Importance of Evaporative Fluxes for the Water Balance of a High‐elevation Catchment.” <i>Water Resources Research</i>, vol. 59, no. 10, e2022WR033841, American Geophysical Union, 2023, doi:<a href=\"https://doi.org/10.1029/2022wr033841\">10.1029/2022wr033841</a>.","short":"P. Buri, S. Fatichi, T.E. Shaw, E.S. Miles, M.J. McCarthy, C.L. Fyffe, S. Fugger, S. Ren, M. Kneib, A. Jouberton, J. Steiner, K. Fujita, F. Pellicciotti, Water Resources Research 59 (2023)."},"article_number":"e2022WR033841","publication":"Water Resources Research","year":"2023","OA_type":"hybrid","_id":"22505","status":"public","user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd"},{"file_date_updated":"2023-08-22T06:37:48Z","scopus_import":"1","corr_author":"1","has_accepted_license":"1","publisher":"IEEE","publication_identifier":{"issn":["2169-3536"]},"ddc":["000"],"type":"journal_article","month":"08","article_type":"original","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.","volume":11,"date_created":"2023-08-09T12:09:57Z","page":"8651-8662","language":[{"iso":"eng"}],"department":[{"_id":"ElKo"}],"file":[{"file_name":"2023_IEEEAccess_Neiheiser.pdf","creator":"dernst","success":1,"date_updated":"2023-08-22T06:37:48Z","access_level":"open_access","date_created":"2023-08-22T06:37:48Z","file_id":"14166","file_size":1289285,"checksum":"4b80b0ff212edf7e5842fbdd53784432","content_type":"application/pdf","relation":"main_file"}],"oa":1,"day":"01","date_updated":"2026-08-12T06:33:48Z","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"title":"Practical limitations of Ethereum’s layer-2","doi":"10.1109/access.2023.3237897","quality_controlled":"1","fulldoi":"https://doi.org/10.1109/access.2023.3237897","oa_version":"Published Version","isi":1,"date_published":"2023-08-01T00:00:00Z","author":[{"id":"f09651b9-fec0-11ec-b5d8-934aff0e52a4","full_name":"Neiheiser, Ray","last_name":"Neiheiser","orcid":"0000-0001-7227-8309","first_name":"Ray"},{"last_name":"Inacio","full_name":"Inacio, Gustavo","first_name":"Gustavo"},{"full_name":"Rech, Luciana","last_name":"Rech","first_name":"Luciana"},{"last_name":"Montez","full_name":"Montez, Carlos","first_name":"Carlos"},{"first_name":"Miguel","full_name":"Matos, Miguel","last_name":"Matos"},{"first_name":"Luis","last_name":"Rodrigues","full_name":"Rodrigues, Luis"}],"publication_status":"published","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."}],"intvolume":"        11","citation":{"short":"R. Neiheiser, G. Inacio, L. Rech, C. Montez, M. Matos, L. Rodrigues, IEEE Access 11 (2023) 8651–8662.","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>.","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>.","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.","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>","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.","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>"},"external_id":{"isi":["000927831000001"]},"article_processing_charge":"Yes","publication":"IEEE Access","year":"2023","keyword":["General Engineering","General Materials Science","General Computer Science","Electrical and Electronic Engineering"],"status":"public","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","_id":"13988"}]