[{"year":"2024","page":"3391-3433","publisher":"Copernicus Publications","publication_status":"published","issue":"14","title":"Hydro-pedotransfer functions: A roadmap for future development","type":"journal_article","volume":28,"date_created":"2026-07-27T12:30:23Z","das_tickbox":"1","main_file_link":[{"url":"https://doi.org/10.5194/hess-28-3391-2024","open_access":"1"}],"OA_type":"gold","citation":{"ama":"Weber TKD, Weihermüller L, Nemes A, et al. Hydro-pedotransfer functions: A roadmap for future development. <i>Hydrology and Earth System Sciences</i>. 2024;28(14):3391-3433. doi:<a href=\"https://doi.org/10.5194/hess-28-3391-2024\">10.5194/hess-28-3391-2024</a>","short":"T.K.D. Weber, L. Weihermüller, A. Nemes, M. Bechtold, A. Degré, E. Diamantopoulos, S. Fatichi, V. Filipović, S. Gupta, T.L. Hohenbrink, D.R. Hirmas, C. Jackisch, Q. de Jong van Lier, J. Koestel, P. Lehmann, T.R. Marthews, B. Minasny, H. Pagel, M. van der Ploeg, S.A. Shojaeezadeh, S.F. Svane, B. Szabó, H. Vereecken, A. Verhoef, M. Young, Y. Zeng, Y. Zhang, S. Bonetti, Hydrology and Earth System Sciences 28 (2024) 3391–3433.","apa":"Weber, T. K. D., Weihermüller, L., Nemes, A., Bechtold, M., Degré, A., Diamantopoulos, E., … Bonetti, S. (2024). Hydro-pedotransfer functions: A roadmap for future development. <i>Hydrology and Earth System Sciences</i>. Copernicus Publications. <a href=\"https://doi.org/10.5194/hess-28-3391-2024\">https://doi.org/10.5194/hess-28-3391-2024</a>","ista":"Weber TKD, Weihermüller L, Nemes A, Bechtold M, Degré A, Diamantopoulos E, Fatichi S, Filipović V, Gupta S, Hohenbrink TL, Hirmas DR, Jackisch C, de Jong van Lier Q, Koestel J, Lehmann P, Marthews TR, Minasny B, Pagel H, van der Ploeg M, Shojaeezadeh SA, Svane SF, Szabó B, Vereecken H, Verhoef A, Young M, Zeng Y, Zhang Y, Bonetti S. 2024. Hydro-pedotransfer functions: A roadmap for future development. Hydrology and Earth System Sciences. 28(14), 3391–3433.","chicago":"Weber, Tobias Karl David, Lutz Weihermüller, Attila Nemes, Michel Bechtold, Aurore Degré, Efstathios Diamantopoulos, Simone Fatichi, et al. “Hydro-Pedotransfer Functions: A Roadmap for Future Development.” <i>Hydrology and Earth System Sciences</i>. Copernicus Publications, 2024. <a href=\"https://doi.org/10.5194/hess-28-3391-2024\">https://doi.org/10.5194/hess-28-3391-2024</a>.","mla":"Weber, Tobias Karl David, et al. “Hydro-Pedotransfer Functions: A Roadmap for Future Development.” <i>Hydrology and Earth System Sciences</i>, vol. 28, no. 14, Copernicus Publications, 2024, pp. 3391–433, doi:<a href=\"https://doi.org/10.5194/hess-28-3391-2024\">10.5194/hess-28-3391-2024</a>.","ieee":"T. K. D. Weber <i>et al.</i>, “Hydro-pedotransfer functions: A roadmap for future development,” <i>Hydrology and Earth System Sciences</i>, vol. 28, no. 14. Copernicus Publications, pp. 3391–3433, 2024."},"day":"29","scopus_import":"1","month":"07","date_updated":"2026-07-30T11:43:29Z","abstract":[{"lang":"eng","text":"<jats:p>Abstract. Hydro-pedotransfer functions (PTFs) relate easy-to-measure and readily available soil information to soil hydraulic properties (SHPs) for applications in a wide range of process-based and empirical models, thereby enabling the assessment of soil hydraulic effects on hydrological, biogeochemical, and ecological processes. At least more than 4 decades of research have been invested to derive such relationships. However, while models, methods, data storage capacity, and computational efficiency have advanced, there are fundamental concerns related to the scope and adequacy of current PTFs, particularly when applied to parameterise models used at the field scale and beyond. Most of the PTF development process has focused on refining and advancing the regression methods, while fundamental aspects have remained largely unconsidered. Most soil systems are not represented in PTFs, which have been built mostly for agricultural soils in temperate climates. Thus, existing PTFs largely ignore how parent material, vegetation, land use, and climate affect processes that shape SHPs. The PTFs used to parameterise the Richards–Richardson equation are mostly limited to predicting parameters of the van Genuchten–Mualem soil hydraulic functions, despite sufficient evidence demonstrating their shortcomings. Another fundamental issue relates to the diverging scales of derivation and application, whereby PTFs are derived based on laboratory measurements while often being applied at the field to regional scales. Scaling, modulation, and constraining strategies exist to alleviate some of these shortcomings in the mismatch between scales. These aspects are addressed here in a joint effort by the members of the International Soil Modelling Consortium (ISMC) Pedotransfer Functions Working Group with the aim of systematising PTF research and providing a roadmap guiding both PTF development and use. We close with a 10-point catalogue for funders and researchers to guide review processes and research.</jats:p>"}],"oa_version":"Published Version","quality_controlled":"1","intvolume":"        28","oa":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","status":"public","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)"},"PlanS_conform":"1","article_type":"original","DOAJ_listed":"1","publication_identifier":{"issn":["1027-5606"],"eissn":["1607-7938"]},"ddc":["550"],"publication":"Hydrology and Earth System Sciences","_id":"22444","author":[{"full_name":"Weber, Tobias Karl David","first_name":"Tobias Karl David","last_name":"Weber"},{"full_name":"Weihermüller, Lutz","first_name":"Lutz","last_name":"Weihermüller"},{"full_name":"Nemes, Attila","last_name":"Nemes","first_name":"Attila"},{"full_name":"Bechtold, Michel","first_name":"Michel","last_name":"Bechtold"},{"full_name":"Degré, Aurore","first_name":"Aurore","last_name":"Degré"},{"full_name":"Diamantopoulos, Efstathios","first_name":"Efstathios","last_name":"Diamantopoulos"},{"id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","last_name":"Fatichi","first_name":"Simone","full_name":"Fatichi, Simone"},{"full_name":"Filipović, Vilim","first_name":"Vilim","last_name":"Filipović"},{"first_name":"Surya","last_name":"Gupta","full_name":"Gupta, Surya"},{"full_name":"Hohenbrink, Tobias L.","first_name":"Tobias L.","last_name":"Hohenbrink"},{"full_name":"Hirmas, Daniel R.","first_name":"Daniel R.","last_name":"Hirmas"},{"last_name":"Jackisch","first_name":"Conrad","full_name":"Jackisch, Conrad"},{"last_name":"de Jong van Lier","first_name":"Quirijn","full_name":"de Jong van Lier, Quirijn"},{"full_name":"Koestel, John","first_name":"John","last_name":"Koestel"},{"full_name":"Lehmann, Peter","first_name":"Peter","last_name":"Lehmann"},{"full_name":"Marthews, Toby R.","first_name":"Toby R.","last_name":"Marthews"},{"last_name":"Minasny","first_name":"Budiman","full_name":"Minasny, Budiman"},{"first_name":"Holger","last_name":"Pagel","full_name":"Pagel, Holger"},{"full_name":"van der Ploeg, Martine","last_name":"van der Ploeg","first_name":"Martine"},{"first_name":"Shahab Aldin","last_name":"Shojaeezadeh","full_name":"Shojaeezadeh, Shahab Aldin"},{"last_name":"Svane","first_name":"Simon Fiil","full_name":"Svane, Simon Fiil"},{"first_name":"Brigitta","last_name":"Szabó","full_name":"Szabó, Brigitta"},{"first_name":"Harry","last_name":"Vereecken","full_name":"Vereecken, Harry"},{"last_name":"Verhoef","first_name":"Anne","full_name":"Verhoef, Anne"},{"full_name":"Young, Michael","first_name":"Michael","last_name":"Young"},{"first_name":"Yijian","last_name":"Zeng","full_name":"Zeng, Yijian"},{"last_name":"Zhang","first_name":"Yonggen","full_name":"Zhang, Yonggen"},{"last_name":"Bonetti","first_name":"Sara","full_name":"Bonetti, Sara"}],"has_accepted_license":"1","extern":"1","article_processing_charge":"No","OA_place":"publisher","language":[{"iso":"eng"}],"date_published":"2024-07-29T00:00:00Z","doi":"10.5194/hess-28-3391-2024"},{"month":"10","date_updated":"2026-07-30T11:27:23Z","abstract":[{"text":"Allometric scaling relations are widely used to link biological processes to body size in nature. Several studies have shown that such scaling laws hold also for natural ecosystems, including individual trees and forests, riverine metabolism, and river network organization. However, the derivation of scaling laws for catchment-scale water and carbon fluxes has not been achieved so far. Here, we focus on scaling relations of catchment green metabolism, defined as the set of ecohydrological and biogeochemical processes through which vegetation assemblages in catchments maintain their structure and react to the surrounding environment. By revising existing plant size–density relationships and integrating them across large-scale domains, we show that the ecohydrological fluxes occurring at the catchment scale are invariant with respect to the above-ground vegetation biomass per unit area of the basin, while they scale linearly with catchment size. We thus demonstrate that the sublinear scaling of plant metabolism results in an isometric scaling at catchment and regional scales. Deviations from such predictions are further shown to collapse onto a common distribution, thus incorporating natural fluctuations due to resource limitations into a generalized scaling theory. Results from scaling arguments are supported by hyperresolution ecohydrological simulations and remote sensing observations.","lang":"eng"}],"quality_controlled":"1","oa_version":"Published Version","license":"https://creativecommons.org/licenses/by-nc-nd/4.0/","oa":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","intvolume":"       121","article_type":"original","tmp":{"name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","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"},"status":"public","ddc":["550"],"publication_identifier":{"issn":["0027-8424"],"eissn":["1091-6490"]},"publication":"Proceedings of the National Academy of Sciences","_id":"22485","has_accepted_license":"1","author":[{"first_name":"Francesca","last_name":"Bassani","full_name":"Bassani, Francesca"},{"full_name":"Fatichi, Simone","first_name":"Simone","last_name":"Fatichi","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6"},{"full_name":"Rinaldo, Andrea","first_name":"Andrea","last_name":"Rinaldo"},{"last_name":"Bonetti","first_name":"Sara","full_name":"Bonetti, Sara"}],"extern":"1","OA_place":"publisher","article_processing_charge":"No","language":[{"iso":"eng"}],"doi":"10.1073/pnas.2410736121","date_published":"2024-10-09T00:00:00Z","year":"2024","publisher":"National Academy of Sciences","publication_status":"published","issue":"42","type":"journal_article","title":"Toward a metabolic theory of catchments: Scaling of water and carbon fluxes with size","date_created":"2026-07-27T12:30:23Z","volume":121,"main_file_link":[{"url":"https://doi.org/10.1073/pnas.2410736121","open_access":"1"}],"das_tickbox":"1","article_number":"e2410736121","OA_type":"hybrid","citation":{"ieee":"F. Bassani, S. Fatichi, A. Rinaldo, and S. Bonetti, “Toward a metabolic theory of catchments: Scaling of water and carbon fluxes with size,” <i>Proceedings of the National Academy of Sciences</i>, vol. 121, no. 42. National Academy of Sciences, 2024.","chicago":"Bassani, Francesca, Simone Fatichi, Andrea Rinaldo, and Sara Bonetti. “Toward a Metabolic Theory of Catchments: Scaling of Water and Carbon Fluxes with Size.” <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences, 2024. <a href=\"https://doi.org/10.1073/pnas.2410736121\">https://doi.org/10.1073/pnas.2410736121</a>.","mla":"Bassani, Francesca, et al. “Toward a Metabolic Theory of Catchments: Scaling of Water and Carbon Fluxes with Size.” <i>Proceedings of the National Academy of Sciences</i>, vol. 121, no. 42, e2410736121, National Academy of Sciences, 2024, doi:<a href=\"https://doi.org/10.1073/pnas.2410736121\">10.1073/pnas.2410736121</a>.","ama":"Bassani F, Fatichi S, Rinaldo A, Bonetti S. Toward a metabolic theory of catchments: Scaling of water and carbon fluxes with size. <i>Proceedings of the National Academy of Sciences</i>. 2024;121(42). doi:<a href=\"https://doi.org/10.1073/pnas.2410736121\">10.1073/pnas.2410736121</a>","short":"F. Bassani, S. Fatichi, A. Rinaldo, S. Bonetti, Proceedings of the National Academy of Sciences 121 (2024).","apa":"Bassani, F., Fatichi, S., Rinaldo, A., &#38; Bonetti, S. (2024). Toward a metabolic theory of catchments: Scaling of water and carbon fluxes with size. <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences. <a href=\"https://doi.org/10.1073/pnas.2410736121\">https://doi.org/10.1073/pnas.2410736121</a>","ista":"Bassani F, Fatichi S, Rinaldo A, Bonetti S. 2024. Toward a metabolic theory of catchments: Scaling of water and carbon fluxes with size. Proceedings of the National Academy of Sciences. 121(42), e2410736121."},"day":"09","scopus_import":"1"},{"language":[{"iso":"eng"}],"date_published":"2024-11-25T00:00:00Z","doi":"10.1016/j.scitotenv.2024.176139","extern":"1","article_processing_charge":"No","OA_place":"publisher","_id":"22453","author":[{"last_name":"Zhu","first_name":"Yue","full_name":"Zhu, Yue"},{"full_name":"Burlando, Paolo","last_name":"Burlando","first_name":"Paolo"},{"full_name":"Tan, Puay Yok","last_name":"Tan","first_name":"Puay Yok"},{"full_name":"Blagojevic, Jovan","first_name":"Jovan","last_name":"Blagojevic"},{"id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","full_name":"Fatichi, Simone","last_name":"Fatichi","first_name":"Simone"}],"has_accepted_license":"1","ddc":["550"],"publication":"Science of The Total Environment","publication_identifier":{"issn":["0048-9697"]},"intvolume":"       953","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa":1,"status":"public","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)"},"article_type":"original","oa_version":"Published Version","quality_controlled":"1","month":"11","abstract":[{"lang":"eng","text":"As climate change intensifies, cities globally are experiencing more severe rainfall and frequent pluvial floods. Urban expansion is altering the permeability of the land, thus increasing the risk of flooding. This study investigates the impact of urban morphology on pluvial floodwater distribution in 15 urban catchments across England, UK, to provide an analysis of how urban morphology influences flood magnitude. Using a cellular automata-based model, pluvial flood simulations were conducted for catchments characterized by diverse urban morphologies. Then a series of machine learning models were adopted to reveal the relationships between the morphological characteristics of urban configurations (e.g., building footprints, impervious surfaces, street network, topography) and pluvial flooding. These models were used to identify and quantify the effects of key urban morphological indicators on pluvial flooding. The results indicate that, although the total area of impervious surfaces plays the most significant role in floodwater distribution, the edge density (ED) of building footprints and impervious surfaces also influences this process. Synthetic experiments with an exemplary urban fabric show that decreasing “ED of building footprint” and increasing “ED of impervious surface” can mitigate flood volume by up to 6.3 % at 100 % drainage efficiency and 7.8 % at 50 % efficiency. The results of this study are anticipated to aid urban planners and policymakers in developing strategies for implementing flood-resilient cities."}],"date_updated":"2026-07-30T11:40:38Z","scopus_import":"1","day":"25","citation":{"short":"Y. Zhu, P. Burlando, P.Y. Tan, J. Blagojevic, S. Fatichi, Science of The Total Environment 953 (2024).","ama":"Zhu Y, Burlando P, Tan PY, Blagojevic J, Fatichi S. Investigating the influence of urban morphology on pluvial flooding: Insights from urban catchments in England (UK). <i>Science of The Total Environment</i>. 2024;953. doi:<a href=\"https://doi.org/10.1016/j.scitotenv.2024.176139\">10.1016/j.scitotenv.2024.176139</a>","ista":"Zhu Y, Burlando P, Tan PY, Blagojevic J, Fatichi S. 2024. Investigating the influence of urban morphology on pluvial flooding: Insights from urban catchments in England (UK). Science of The Total Environment. 953, 176139.","apa":"Zhu, Y., Burlando, P., Tan, P. Y., Blagojevic, J., &#38; Fatichi, S. (2024). Investigating the influence of urban morphology on pluvial flooding: Insights from urban catchments in England (UK). <i>Science of The Total Environment</i>. Elsevier. <a href=\"https://doi.org/10.1016/j.scitotenv.2024.176139\">https://doi.org/10.1016/j.scitotenv.2024.176139</a>","chicago":"Zhu, Yue, Paolo Burlando, Puay Yok Tan, Jovan Blagojevic, and Simone Fatichi. “Investigating the Influence of Urban Morphology on Pluvial Flooding: Insights from Urban Catchments in England (UK).” <i>Science of The Total Environment</i>. Elsevier, 2024. <a href=\"https://doi.org/10.1016/j.scitotenv.2024.176139\">https://doi.org/10.1016/j.scitotenv.2024.176139</a>.","mla":"Zhu, Yue, et al. “Investigating the Influence of Urban Morphology on Pluvial Flooding: Insights from Urban Catchments in England (UK).” <i>Science of The Total Environment</i>, vol. 953, 176139, Elsevier, 2024, doi:<a href=\"https://doi.org/10.1016/j.scitotenv.2024.176139\">10.1016/j.scitotenv.2024.176139</a>.","ieee":"Y. Zhu, P. Burlando, P. Y. Tan, J. Blagojevic, and S. Fatichi, “Investigating the influence of urban morphology on pluvial flooding: Insights from urban catchments in England (UK),” <i>Science of The Total Environment</i>, vol. 953. Elsevier, 2024."},"OA_type":"hybrid","article_number":"176139","volume":953,"date_created":"2026-07-27T12:30:23Z","das_tickbox":"1","main_file_link":[{"url":"https://doi.org/10.1016/j.scitotenv.2024.176139","open_access":"1"}],"title":"Investigating the influence of urban morphology on pluvial flooding: Insights from urban catchments in England (UK)","type":"journal_article","publisher":"Elsevier","publication_status":"published","year":"2024"},{"publication":"Global Change Biology","publication_identifier":{"eissn":["1365-2486"],"issn":["1354-1013"]},"ddc":["550"],"author":[{"full_name":"Luo, Zhaoyang","first_name":"Zhaoyang","last_name":"Luo"},{"full_name":"Ren, Jianning","last_name":"Ren","first_name":"Jianning"},{"full_name":"Manzoni, Stefano","first_name":"Stefano","last_name":"Manzoni"},{"id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","first_name":"Simone","last_name":"Fatichi","full_name":"Fatichi, Simone"}],"has_accepted_license":"1","_id":"22491","extern":"1","article_processing_charge":"No","OA_place":"publisher","date_published":"2024-09-01T00:00:00Z","doi":"10.1111/gcb.17492","language":[{"iso":"eng"}],"date_updated":"2026-07-30T11:12:07Z","abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title><jats:p>Microbial carbon use efficiency (CUE) is an important variable mediating microbial effects on soil organic carbon (SOC) since it summarizes how much carbon is used for microbial growth or is respired. Yet, the role of CUE in regulating SOC storage remains debated, with evidence for both positive and negative SOC‐CUE relations. Here, we use a combination of measured data around the world and numerical simulations to explore SOC‐CUE relations accounting for temperature (T) effects on CUE. Results reveal that the sign of the CUE‐T relation controls the direction of the SOC‐CUE relations. A negative CUE‐T relation leads to a positive SOC‐CUE relation and vice versa, highlighting that CUE‐T patterns significantly affect how organic carbon is used by microbes and hence SOC‐CUE relations. Numerical results also confirm the observed negative SOC‐T relation, regardless of the CUE‐T patterns, implying that temperature plays a more dominant role than CUE in controlling SOC storage. The SOC‐CUE relation is usually negative when temperature effects are isolated, even though it can become positive when nonlinear microbial turnover is considered. These results indicate a dominant role of CUE‐T patterns in controlling the SOC‐CUE relation. Our findings help to better understand SOC and microbial responses to a warming climate.</jats:p>"}],"month":"09","oa_version":"Published Version","quality_controlled":"1","status":"public","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)"},"PlanS_conform":"1","article_type":"original","intvolume":"        30","oa":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","das_tickbox":"1","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1111/gcb.17492"}],"volume":30,"date_created":"2026-07-27T12:30:23Z","citation":{"chicago":"Luo, Zhaoyang, Jianning Ren, Stefano Manzoni, and Simone Fatichi. “Temperature Controls the Relation between Soil Organic Carbon and Microbial Carbon Use Efficiency.” <i>Global Change Biology</i>. Wiley, 2024. <a href=\"https://doi.org/10.1111/gcb.17492\">https://doi.org/10.1111/gcb.17492</a>.","mla":"Luo, Zhaoyang, et al. “Temperature Controls the Relation between Soil Organic Carbon and Microbial Carbon Use Efficiency.” <i>Global Change Biology</i>, vol. 30, no. 9, e17492, Wiley, 2024, doi:<a href=\"https://doi.org/10.1111/gcb.17492\">10.1111/gcb.17492</a>.","short":"Z. Luo, J. Ren, S. Manzoni, S. Fatichi, Global Change Biology 30 (2024).","ama":"Luo Z, Ren J, Manzoni S, Fatichi S. Temperature controls the relation between soil organic carbon and microbial carbon use efficiency. <i>Global Change Biology</i>. 2024;30(9). doi:<a href=\"https://doi.org/10.1111/gcb.17492\">10.1111/gcb.17492</a>","apa":"Luo, Z., Ren, J., Manzoni, S., &#38; Fatichi, S. (2024). Temperature controls the relation between soil organic carbon and microbial carbon use efficiency. <i>Global Change Biology</i>. Wiley. <a href=\"https://doi.org/10.1111/gcb.17492\">https://doi.org/10.1111/gcb.17492</a>","ista":"Luo Z, Ren J, Manzoni S, Fatichi S. 2024. Temperature controls the relation between soil organic carbon and microbial carbon use efficiency. Global Change Biology. 30(9), e17492.","ieee":"Z. Luo, J. Ren, S. Manzoni, and S. Fatichi, “Temperature controls the relation between soil organic carbon and microbial carbon use efficiency,” <i>Global Change Biology</i>, vol. 30, no. 9. Wiley, 2024."},"article_number":"e17492","OA_type":"hybrid","day":"01","scopus_import":"1","year":"2024","publication_status":"published","publisher":"Wiley","issue":"9","title":"Temperature controls the relation between soil organic carbon and microbial carbon use efficiency","type":"journal_article"},{"date_updated":"2026-08-06T10:33:33Z","abstract":[{"lang":"eng","text":"In this thesis, we are dealing with both arithmetic and geometric problems coming from the\r\nstudy of rational points with a particular focus on function fields over finite fields:\r\n(1) Using the circle method we produce upper bounds for the number of rational points of\r\nbounded height on diagonal cubic surfaces and fourfolds over Fq(t). This is based on\r\njoint work with Leonhard Hochfilzer.\r\n(2) We study rational points on smooth complete intersections X defined by cubic and\r\nquadratic hypersurfaces over Fq(t). We refine the Farey dissection of the “unit square”\r\ndeveloped by Vishe [202] and use the circle method with a Kloosterman refinement to\r\nestablish an asymptotic formula for the number of rational points of bounded height on\r\nX when dim(X) ≥ 23. Under the same hypotheses, we also verify weak approximation.\r\n(3) In joint work with Hochfilzer, we obtain upper bounds for the number of rational points of\r\nbounded height on del Pezzo surfaces of low degree over any global field. Our approach\r\nis to take hyperplane sections, which reduces the problem to uniform estimates for the\r\nnumber of rational points on curves.\r\n(4) We develop a version of the circle method capable of counting Fq-points on jet schemes\r\nof moduli spaces of rational curves on hypersurfaces. Combining this with a spreading\r\nout argument and a result of Mustaţă [150], this allows us to show that these moduli\r\nspaces only have canonical singularities under suitable assumptions on the degree and the\r\ndimension.\r\nIn addition, we give an overview of guiding questions and conjectures in the field of rational\r\npoints and explain the basic mechanism underlying the circle method.\r\n"}],"degree_awarded":"PhD","month":"09","researchdata_availability":"no","tmp":{"image":"/images/cc_by_nc.png","short":"CC BY-NC (4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc/4.0/legalcode","name":"Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)"},"status":"public","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","related_material":{"record":[{"relation":"part_of_dissertation","status":"public","id":"18173"},{"status":"public","id":"18295","relation":"part_of_dissertation"},{"relation":"part_of_dissertation","id":"18294","status":"public"},{"relation":"part_of_dissertation","id":"18293","status":"public"}]},"oa":1,"oa_version":"Published Version","doi_confirm":"1","author":[{"id":"d6423cba-dc74-11ea-a0a7-ee61689ff5fb","full_name":"Glas, Jakob","last_name":"Glas","first_name":"Jakob"}],"has_accepted_license":"1","alternative_title":["ISTA Thesis"],"_id":"18132","ddc":["512"],"publication_identifier":{"issn":["2663-337X"]},"supplementarymaterial":"no","date_published":"2024-09-23T00:00:00Z","department":[{"_id":"GradSch"},{"_id":"TiBr"}],"doi":"10.15479/at:ista:18132","language":[{"iso":"eng"}],"article_processing_charge":"No","OA_place":"publisher","project":[{"grant_number":"P36278","_id":"bd8a4fdc-d553-11ed-ba76-80a0167441a3","name":"Rational curves via function field analytic number theory"}],"file":[{"checksum":"2f8cf5cefdab108b1979caa8146cae9a","content_type":"application/x-zip-compressed","file_id":"18133","access_level":"closed","date_created":"2024-09-23T18:49:22Z","creator":"jglas","relation":"source_file","date_updated":"2024-09-23T18:49:22Z","file_size":5382106,"file_name":"PhDthesis (3).zip"},{"date_created":"2024-09-25T14:08:57Z","access_level":"open_access","creator":"jglas","file_id":"18140","content_type":"application/pdf","checksum":"08bb6f14c42b47ff25882a2ce3ea0d8a","file_size":2380127,"relation":"main_file","date_updated":"2024-09-25T14:08:57Z","success":1,"file_name":"example-phd.pdf"}],"publication_status":"published","publisher":"Institute of Science and Technology Austria","page":"195","year":"2024","corr_author":"1","title":"Counting rational points over function fields","file_date_updated":"2024-09-25T14:08:57Z","type":"dissertation","supervisor":[{"id":"35827D50-F248-11E8-B48F-1D18A9856A87","full_name":"Browning, Timothy D","orcid":"0000-0002-8314-0177","first_name":"Timothy D","last_name":"Browning"}],"citation":{"ieee":"J. Glas, “Counting rational points over function fields,” Institute of Science and Technology Austria, 2024.","mla":"Glas, Jakob. <i>Counting Rational Points over Function Fields</i>. Institute of Science and Technology Austria, 2024, doi:<a href=\"https://doi.org/10.15479/at:ista:18132\">10.15479/at:ista:18132</a>.","chicago":"Glas, Jakob. “Counting Rational Points over Function Fields.” Institute of Science and Technology Austria, 2024. <a href=\"https://doi.org/10.15479/at:ista:18132\">https://doi.org/10.15479/at:ista:18132</a>.","ista":"Glas J. 2024. Counting rational points over function fields. Institute of Science and Technology Austria.","apa":"Glas, J. (2024). <i>Counting rational points over function fields</i>. Institute of Science and Technology Austria. <a href=\"https://doi.org/10.15479/at:ista:18132\">https://doi.org/10.15479/at:ista:18132</a>","short":"J. Glas, Counting Rational Points over Function Fields, Institute of Science and Technology Austria, 2024.","ama":"Glas J. Counting rational points over function fields. 2024. doi:<a href=\"https://doi.org/10.15479/at:ista:18132\">10.15479/at:ista:18132</a>"},"das_tickbox":"0","date_created":"2024-09-23T18:58:08Z","day":"23"},{"date_created":"2024-04-14T22:01:00Z","volume":15,"das_tickbox":"1","OA_type":"gold","article_number":"3007","citation":{"ieee":"Z. Zeng <i>et al.</i>, “Pushing thermal conductivity to its lower limit in crystals with simple structures,” <i>Nature Communications</i>, vol. 15. Springer Nature, 2024.","short":"Z. Zeng, X. Shen, R. Cheng, O. Perez, N. Ouyang, Z. Fan, P. Lemoine, B. Raveau, E. Guilmeau, Y. Chen, Nature Communications 15 (2024).","ama":"Zeng Z, Shen X, Cheng R, et al. Pushing thermal conductivity to its lower limit in crystals with simple structures. <i>Nature Communications</i>. 2024;15. doi:<a href=\"https://doi.org/10.1038/s41467-024-46799-3\">10.1038/s41467-024-46799-3</a>","ista":"Zeng Z, Shen X, Cheng R, Perez O, Ouyang N, Fan Z, Lemoine P, Raveau B, Guilmeau E, Chen Y. 2024. Pushing thermal conductivity to its lower limit in crystals with simple structures. Nature Communications. 15, 3007.","apa":"Zeng, Z., Shen, X., Cheng, R., Perez, O., Ouyang, N., Fan, Z., … Chen, Y. (2024). Pushing thermal conductivity to its lower limit in crystals with simple structures. <i>Nature Communications</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41467-024-46799-3\">https://doi.org/10.1038/s41467-024-46799-3</a>","chicago":"Zeng, Zezhu, Xingchen Shen, Ruihuan Cheng, Olivier Perez, Niuchang Ouyang, Zheyong Fan, Pierric Lemoine, Bernard Raveau, Emmanuel Guilmeau, and Yue Chen. “Pushing Thermal Conductivity to Its Lower Limit in Crystals with Simple Structures.” <i>Nature Communications</i>. Springer Nature, 2024. <a href=\"https://doi.org/10.1038/s41467-024-46799-3\">https://doi.org/10.1038/s41467-024-46799-3</a>.","mla":"Zeng, Zezhu, et al. “Pushing Thermal Conductivity to Its Lower Limit in Crystals with Simple Structures.” <i>Nature Communications</i>, vol. 15, 3007, Springer Nature, 2024, doi:<a href=\"https://doi.org/10.1038/s41467-024-46799-3\">10.1038/s41467-024-46799-3</a>."},"day":"08","ec_funded":1,"scopus_import":"1","corr_author":"1","year":"2024","publisher":"Springer Nature","publication_status":"published","type":"journal_article","title":"Pushing thermal conductivity to its lower limit in crystals with simple structures","file_date_updated":"2024-04-26T10:34:07Z","supplementarymaterial":"no","ddc":["530"],"publication":"Nature Communications","DOAJ_listed":"1","publication_identifier":{"eissn":["2041-1723"]},"_id":"15311","isi":1,"has_accepted_license":"1","author":[{"full_name":"Zeng, Zezhu","orcid":"0000-0001-5126-4928","last_name":"Zeng","first_name":"Zezhu","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7"},{"full_name":"Shen, Xingchen","last_name":"Shen","first_name":"Xingchen"},{"full_name":"Cheng, Ruihuan","first_name":"Ruihuan","last_name":"Cheng"},{"full_name":"Perez, Olivier","first_name":"Olivier","last_name":"Perez"},{"full_name":"Ouyang, Niuchang","first_name":"Niuchang","last_name":"Ouyang"},{"full_name":"Fan, Zheyong","first_name":"Zheyong","last_name":"Fan"},{"last_name":"Lemoine","first_name":"Pierric","full_name":"Lemoine, Pierric"},{"last_name":"Raveau","first_name":"Bernard","full_name":"Raveau, Bernard"},{"last_name":"Guilmeau","first_name":"Emmanuel","full_name":"Guilmeau, Emmanuel"},{"full_name":"Chen, Yue","first_name":"Yue","last_name":"Chen"}],"project":[{"_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","name":"IST-BRIDGE: International postdoctoral program","call_identifier":"H2020","grant_number":"101034413"}],"file":[{"file_name":"2024_NatComm_Zeng.pdf","success":1,"file_size":3049375,"date_updated":"2024-04-26T10:34:07Z","relation":"main_file","date_created":"2024-04-26T10:34:07Z","access_level":"open_access","creator":"cchlebak","file_id":"15346","content_type":"application/pdf","checksum":"f81bd6ba42f740d060fb446eeebc1035"}],"OA_place":"publisher","article_processing_charge":"Yes","acknowledgement":"We thank Bingqing Cheng (IST Austria) and Terumasa Tadano (NIMS\r\nJapan) for reading the manuscript and providing insightful comments.\r\nThis work is supported by the Research Grants Council of Hong Kong\r\n(C7002-22Y and 17318122). ZZ acknowledges the European Union’s\r\nHorizon 2020 research and innovation programme under the Marie\r\nSkłodowska-Curie grant agreement No. 101034413. XS acknowledges\r\nfunding from the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement\r\nNo. 101034329, and the WINNING Normandy Programme supported by\r\nthe Normandy Region. The computations were performed using\r\nresearch computing facilities offered by Information Technology Services, at the University of Hong Kong.","language":[{"iso":"eng"}],"doi":"10.1038/s41467-024-46799-3","department":[{"_id":"BiCh"}],"date_published":"2024-04-08T00:00:00Z","external_id":{"arxiv":["2310.01838"],"isi":["001198902100029"],"pmid":["38589376"]},"dataavailabilitystatement":"All necessary source data files generated for this study are available in the SI repository https://github.com/ZengZezhu/Thermal-conductivity-AgTlI2 see ref 72.\r\n72. Zeng, Z. et al. Source data for pushing thermal conductivity to its lower limit in crystals with simple structures. Zenodo (2024).","month":"04","date_updated":"2026-08-07T10:33:08Z","abstract":[{"lang":"eng","text":"Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI2 (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room temperature. To understand this anomaly, we perform in-depth theoretical studies based on ab initio molecular dynamics simulations and anharmonic lattice dynamics. We find that the unique atomic arrangement and weak chemical bonding provide a permissive environment for strong oscillations of Ag atoms, leading to a considerable rattling behaviour and giant lattice anharmonicity. This feature is also verified by the experimental probability density function refinement of single-crystal diffraction. The particularly strong anharmonicity breaks down the conventional phonon gas model, giving rise to non-negligible wavelike phonon behaviours in AgTlI2 at 300 K. Intriguingly, unlike many strongly anharmonic materials where a small propagative thermal conductivity is often accompanied by a large diffusive thermal conductivity, we find an unusual coexistence of ultralow propagative and diffusive thermal conductivities in AgTlI2 based on the thermal transport unified theory. This study underscores the potential of simple crystal structures in achieving low thermal conductivity and encourages further experimental research to enrich the family of materials with ultralow thermal conductivity."}],"arxiv":1,"quality_controlled":"1","oa_version":"Published Version","oa":1,"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","intvolume":"        15","pmid":1,"article_type":"original","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)"},"status":"public","researchdata_availability":"no"},{"article_number":"054305","citation":{"ieee":"R. Cheng, Z. Zeng, C. Wang, N. Ouyang, and Y. Chen, “Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites,” <i>Physical Review B</i>, vol. 109, no. 5. American Physical Society, 2024.","ama":"Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites. <i>Physical Review B</i>. 2024;109(5). doi:<a href=\"https://doi.org/10.1103/physrevb.109.054305\">10.1103/physrevb.109.054305</a>","short":"R. Cheng, Z. Zeng, C. Wang, N. Ouyang, Y. Chen, Physical Review B 109 (2024).","ista":"Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. 2024. Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites. Physical Review B. 109(5), 054305.","apa":"Cheng, R., Zeng, Z., Wang, C., Ouyang, N., &#38; Chen, Y. (2024). Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites. <i>Physical Review B</i>. American Physical Society. <a href=\"https://doi.org/10.1103/physrevb.109.054305\">https://doi.org/10.1103/physrevb.109.054305</a>","chicago":"Cheng, Ruihuan, Zezhu Zeng, Chen Wang, Niuchang Ouyang, and Yue Chen. “Impact of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport in AxXB6-Type Perovskites.” <i>Physical Review B</i>. American Physical Society, 2024. <a href=\"https://doi.org/10.1103/physrevb.109.054305\">https://doi.org/10.1103/physrevb.109.054305</a>.","mla":"Cheng, Ruihuan, et al. “Impact of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport in AxXB6-Type Perovskites.” <i>Physical Review B</i>, vol. 109, no. 5, 054305, American Physical Society, 2024, doi:<a href=\"https://doi.org/10.1103/physrevb.109.054305\">10.1103/physrevb.109.054305</a>."},"date_created":"2024-03-04T07:41:23Z","volume":109,"das_tickbox":"0","scopus_import":"1","ec_funded":1,"day":"14","publisher":"American Physical Society","publication_status":"published","year":"2024","type":"journal_article","title":"Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites","issue":"5","_id":"15052","isi":1,"author":[{"full_name":"Cheng, Ruihuan","first_name":"Ruihuan","last_name":"Cheng"},{"orcid":"0000-0001-5126-4928","full_name":"Zeng, Zezhu","first_name":"Zezhu","last_name":"Zeng","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7"},{"last_name":"Wang","first_name":"Chen","full_name":"Wang, Chen"},{"full_name":"Ouyang, Niuchang","last_name":"Ouyang","first_name":"Niuchang"},{"first_name":"Yue","last_name":"Chen","full_name":"Chen, Yue"}],"supplementarymaterial":"yes","publication":"Physical Review B","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"language":[{"iso":"eng"}],"acknowledgement":"This work is supported by the Research Grants Council of Hong Kong (C7002-22Y and 17318122). The authors are grateful for the research computing facilities offered by\r\nITS, HKU. Z.Z. acknowledges the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 101034413.","doi":"10.1103/physrevb.109.054305","date_published":"2024-02-14T00:00:00Z","department":[{"_id":"BiCh"}],"project":[{"call_identifier":"H2020","grant_number":"101034413","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","name":"IST-BRIDGE: International postdoctoral program"}],"article_processing_charge":"No","month":"02","date_updated":"2026-08-07T10:30:33Z","abstract":[{"lang":"eng","text":"Substrate induces mechanical strain on perovskite devices, which can result in alterations to its lattice dynamics and thermal transport. Herein, we have performed a theoretical investigation on the anharmonic lattice dynamics and thermal property of perovskite Rb2SnBr6 and Cs2SnBr6 under strains using perturbation theory up to the fourth-order terms and the unified thermal transport theory. We demonstrate a pronounced hardening of low-frequency optical phonons as temperature increases, indicating strong lattice anharmonicity and the necessity of adopting temperature-dependent interatomic force constants in the lattice thermal conductivity (\r\nκL) calculations. It is found that the low-lying optical phonon modes of Rb2SnBr6 are extremely soft and their phonon energies are almost strain independent, which ultimately lead to a lower \r\nκL and a weaker strain dependence than Cs2SnBr6. We further reveal that the strain dependence of these phonon modes in the A2XB6-type perovskites weakens as their ibrational frequency decreases. This study deepens the understanding of lattice thermal transport in perovskites A2XB6 and provides a perspective on the selection of materials that meet the expected thermal behaviors in practical applications."}],"external_id":{"isi":["001198615900003"]},"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","intvolume":"       109","article_type":"original","researchdata_availability":"no","status":"public","quality_controlled":"1","oa_version":"None"},{"article_processing_charge":"Yes (in subscription journal)","OA_place":"publisher","file":[{"file_name":"2024_ActaCrystallographicaB_Hunnisett.pdf","success":1,"date_updated":"2025-01-29T11:09:48Z","relation":"main_file","file_size":10061037,"checksum":"33b8083e76564cc918182b0b0b2cc023","content_type":"application/pdf","file_id":"18954","creator":"dernst","access_level":"open_access","date_created":"2025-01-29T11:09:48Z"}],"department":[{"_id":"BiCh"}],"date_published":"2024-12-01T00:00:00Z","doi":"10.1107/s2052520624007492","acknowledgement":"The CCDC Blind Test Team. The CCDC organizers (L. M. Hunnisett, J. Nyman, N. Francia, I. Sugden, G. Sadiq, and J. C. Cole) gratefully acknowledge numerous CCDC colleagues for\r\ntheir helpful feedback and suggestions on the manuscript (P. McCabe, E. Pidcock, P. Martinez-Bulit, C. Kingsbury), providing useful python knowledge (A. Moldovan), providing and maintaining internal compute resources (K. Taylor, M. Burling, J. Swift, L. Wallis), monitoring and depositing structures in the CSD (S. Ward, K. Orzechowska, V. Menon), support in organization of the blind test meeting (E. Clarke),and improvements to the Crystal Packing Similarity tool (M.\r\nRead). Data analysis was performed using resources provided by the Cambridge Service for Data Driven Discovery (CSD3) operated by the University of Cambridge Research Computing Service (www.csd3.cam.ac.uk), provided by Dell EMC and Intel using Tier-2 funding from the Engineering and Physical Sciences Research Council (capital grant EP/T022159/1), and DiRAC funding from the Science and Technology Facilities Council (www.dirac.ac.uk). N. Francia  thanks M. Salvalaglio for advice on the metadynamics simulations and the University College London for providing access to the Kathleen High Performance Computing Facility Kathleen@UCL) on which simulations were performed. N. Francia also thanks V. Kurlin and D. E. Widdowson for counselling on crystal structure similarity. I. Sugden and N. Francia participated in the blind test as members of Groups 1 and 24, respectively. They were involved in the analysis of the results.\r\nand in writing this paper only after all results were made\r\navailable to participants.","language":[{"iso":"eng"}],"ddc":["540"],"publication_identifier":{"issn":["2052-5206"]},"publication":"Acta Crystallographica Section B","supplementarymaterial":"no","author":[{"full_name":"Hunnisett, Lily M.","last_name":"Hunnisett","first_name":"Lily M."},{"full_name":"Nyman, Jonas","first_name":"Jonas","last_name":"Nyman"},{"last_name":"Francia","first_name":"Nicholas","full_name":"Francia, Nicholas"},{"full_name":"Abraham, Nathan S.","last_name":"Abraham","first_name":"Nathan S."},{"full_name":"Adjiman, Claire S.","last_name":"Adjiman","first_name":"Claire S."},{"full_name":"Aitipamula, Srinivasulu","last_name":"Aitipamula","first_name":"Srinivasulu"},{"last_name":"Alkhidir","first_name":"Tamador","full_name":"Alkhidir, Tamador"},{"first_name":"Mubarak","last_name":"Almehairbi","full_name":"Almehairbi, Mubarak"},{"full_name":"Anelli, Andrea","first_name":"Andrea","last_name":"Anelli"},{"full_name":"Anstine, Dylan M.","first_name":"Dylan M.","last_name":"Anstine"},{"full_name":"Anthony, John E.","last_name":"Anthony","first_name":"John E."},{"last_name":"Arnold","first_name":"Joseph E.","full_name":"Arnold, Joseph E."},{"full_name":"Bahrami, Faezeh","last_name":"Bahrami","first_name":"Faezeh"},{"full_name":"Bellucci, Michael A.","last_name":"Bellucci","first_name":"Michael A."},{"last_name":"Bhardwaj","first_name":"Rajni M.","full_name":"Bhardwaj, Rajni M."},{"first_name":"Imanuel","last_name":"Bier","full_name":"Bier, Imanuel"},{"last_name":"Bis","first_name":"Joanna A.","full_name":"Bis, Joanna A."},{"first_name":"A. Daniel","last_name":"Boese","full_name":"Boese, A. Daniel"},{"full_name":"Bowskill, David H.","first_name":"David H.","last_name":"Bowskill"},{"full_name":"Bramley, James","first_name":"James","last_name":"Bramley"},{"first_name":"Jan Gerit","last_name":"Brandenburg","full_name":"Brandenburg, Jan Gerit"},{"full_name":"Braun, Doris E.","first_name":"Doris E.","last_name":"Braun"},{"last_name":"Butler","first_name":"Patrick W. V.","full_name":"Butler, Patrick W. V."},{"last_name":"Cadden","first_name":"Joseph","full_name":"Cadden, Joseph"},{"last_name":"Carino","first_name":"Stephen","full_name":"Carino, Stephen"},{"full_name":"Chan, Eric J.","last_name":"Chan","first_name":"Eric J."},{"last_name":"Chang","first_name":"Chao","full_name":"Chang, Chao"},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","orcid":"0000-0002-3584-9632","last_name":"Cheng","first_name":"Bingqing"},{"full_name":"Clarke, Sarah M.","first_name":"Sarah M.","last_name":"Clarke"},{"last_name":"Coles","first_name":"Simon J.","full_name":"Coles, Simon J."},{"first_name":"Richard I.","last_name":"Cooper","full_name":"Cooper, Richard I."},{"full_name":"Couch, Ricky","first_name":"Ricky","last_name":"Couch"},{"full_name":"Cuadrado, Ramon","first_name":"Ramon","last_name":"Cuadrado"},{"full_name":"Darden, Tom","first_name":"Tom","last_name":"Darden"},{"full_name":"Day, Graeme M.","first_name":"Graeme M.","last_name":"Day"},{"last_name":"Dietrich","first_name":"Hanno","full_name":"Dietrich, Hanno"},{"full_name":"Ding, Yiming","last_name":"Ding","first_name":"Yiming"},{"full_name":"DiPasquale, Antonio","first_name":"Antonio","last_name":"DiPasquale"},{"last_name":"Dhokale","first_name":"Bhausaheb","full_name":"Dhokale, Bhausaheb"},{"full_name":"van Eijck, Bouke P.","first_name":"Bouke P.","last_name":"van Eijck"},{"last_name":"Elsegood","first_name":"Mark R. J.","full_name":"Elsegood, Mark R. J."},{"last_name":"Firaha","first_name":"Dzmitry","full_name":"Firaha, Dzmitry"},{"full_name":"Fu, Wenbo","last_name":"Fu","first_name":"Wenbo"},{"full_name":"Fukuzawa, Kaori","first_name":"Kaori","last_name":"Fukuzawa"},{"full_name":"Glover, Joseph","last_name":"Glover","first_name":"Joseph"},{"full_name":"Goto, Hitoshi","last_name":"Goto","first_name":"Hitoshi"},{"full_name":"Greenwell, Chandler","last_name":"Greenwell","first_name":"Chandler"},{"full_name":"Guo, Rui","first_name":"Rui","last_name":"Guo"},{"first_name":"Jürgen","last_name":"Harter","full_name":"Harter, Jürgen"},{"full_name":"Helfferich, Julian","first_name":"Julian","last_name":"Helfferich"},{"first_name":"Detlef W. M.","last_name":"Hofmann","full_name":"Hofmann, Detlef W. M."},{"first_name":"Johannes","last_name":"Hoja","full_name":"Hoja, Johannes"},{"full_name":"Hone, John","first_name":"John","last_name":"Hone"},{"last_name":"Hong","first_name":"Richard","full_name":"Hong, Richard"},{"last_name":"Hutchison","first_name":"Geoffrey","full_name":"Hutchison, Geoffrey"},{"full_name":"Ikabata, Yasuhiro","last_name":"Ikabata","first_name":"Yasuhiro"},{"full_name":"Isayev, Olexandr","last_name":"Isayev","first_name":"Olexandr"},{"full_name":"Ishaque, Ommair","last_name":"Ishaque","first_name":"Ommair"},{"full_name":"Jain, Varsha","last_name":"Jain","first_name":"Varsha"},{"first_name":"Yingdi","last_name":"Jin","full_name":"Jin, Yingdi"},{"full_name":"Jing, Aling","last_name":"Jing","first_name":"Aling"},{"full_name":"Johnson, Erin R.","last_name":"Johnson","first_name":"Erin R."},{"full_name":"Jones, Ian","first_name":"Ian","last_name":"Jones"},{"last_name":"Jose","first_name":"K. V. Jovan","full_name":"Jose, K. V. 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A.","last_name":"Price"},{"first_name":"Louise S.","last_name":"Price","full_name":"Price, Louise S."},{"first_name":"Sarah L.","last_name":"Price","full_name":"Price, Sarah L."},{"full_name":"Probert, Michael R.","last_name":"Probert","first_name":"Michael R."},{"last_name":"Pulido","first_name":"Angeles","full_name":"Pulido, Angeles"},{"first_name":"Gunjan Rajendra","last_name":"Ramteke","full_name":"Ramteke, Gunjan Rajendra"},{"full_name":"Rehman, Atta Ur","first_name":"Atta Ur","last_name":"Rehman"},{"full_name":"Reutzel-Edens, Susan M.","last_name":"Reutzel-Edens","first_name":"Susan M."},{"full_name":"Rogal, Jutta","first_name":"Jutta","last_name":"Rogal"},{"full_name":"Ross, Marta J.","first_name":"Marta J.","last_name":"Ross"},{"full_name":"Rumson, Adrian F.","first_name":"Adrian F.","last_name":"Rumson"},{"full_name":"Sadiq, Ghazala","first_name":"Ghazala","last_name":"Sadiq"},{"last_name":"Saeed","first_name":"Zeinab M.","full_name":"Saeed, Zeinab M."},{"full_name":"Salimi, Alireza","first_name":"Alireza","last_name":"Salimi"},{"last_name":"Salvalaglio","first_name":"Matteo","full_name":"Salvalaglio, Matteo"},{"first_name":"Leticia","last_name":"Sanders de Almada","full_name":"Sanders de Almada, Leticia"},{"last_name":"Sasikumar","first_name":"Kiran","full_name":"Sasikumar, Kiran"},{"first_name":"Sivakumar","last_name":"Sekharan","full_name":"Sekharan, Sivakumar"},{"first_name":"Cheng","last_name":"Shang","full_name":"Shang, Cheng"},{"full_name":"Shankland, Kenneth","last_name":"Shankland","first_name":"Kenneth"},{"first_name":"Kotaro","last_name":"Shinohara","full_name":"Shinohara, Kotaro"},{"full_name":"Shi, Baimei","first_name":"Baimei","last_name":"Shi"},{"full_name":"Shi, Xuekun","last_name":"Shi","first_name":"Xuekun"},{"full_name":"Skillman, A. Geoffrey","first_name":"A. Geoffrey","last_name":"Skillman"},{"last_name":"Song","first_name":"Hongxing","full_name":"Song, Hongxing"},{"first_name":"Nina","last_name":"Strasser","full_name":"Strasser, Nina"},{"first_name":"Jacco","last_name":"van de Streek","full_name":"van de Streek, Jacco"},{"full_name":"Sugden, Isaac J.","first_name":"Isaac J.","last_name":"Sugden"},{"last_name":"Sun","first_name":"Guangxu","full_name":"Sun, Guangxu"},{"full_name":"Szalewicz, Krzysztof","last_name":"Szalewicz","first_name":"Krzysztof"},{"full_name":"Tan, Benjamin I.","last_name":"Tan","first_name":"Benjamin I."},{"full_name":"Tan, Lu","first_name":"Lu","last_name":"Tan"},{"full_name":"Tarczynski, Frank","last_name":"Tarczynski","first_name":"Frank"},{"last_name":"Taylor","first_name":"Christopher R.","full_name":"Taylor, Christopher R."},{"full_name":"Tkatchenko, Alexandre","last_name":"Tkatchenko","first_name":"Alexandre"},{"full_name":"Tom, Rithwik","last_name":"Tom","first_name":"Rithwik"},{"full_name":"Tuckerman, Mark E.","last_name":"Tuckerman","first_name":"Mark E."},{"first_name":"Yohei","last_name":"Utsumi","full_name":"Utsumi, Yohei"},{"full_name":"Vogt-Maranto, Leslie","first_name":"Leslie","last_name":"Vogt-Maranto"},{"last_name":"Weatherston","first_name":"Jake","full_name":"Weatherston, Jake"},{"full_name":"Wilkinson, Luke J.","first_name":"Luke J.","last_name":"Wilkinson"},{"last_name":"Willacy","first_name":"Robert D.","full_name":"Willacy, Robert D."},{"full_name":"Wojtas, Lukasz","first_name":"Lukasz","last_name":"Wojtas"},{"last_name":"Woollam","first_name":"Grahame R.","full_name":"Woollam, Grahame R."},{"first_name":"Zhuocen","last_name":"Yang","full_name":"Yang, Zhuocen"},{"full_name":"Yonemochi, Etsuo","first_name":"Etsuo","last_name":"Yonemochi"},{"full_name":"Yue, Xin","first_name":"Xin","last_name":"Yue"},{"full_name":"Zeng, Qun","last_name":"Zeng","first_name":"Qun"},{"full_name":"Zhang, Yizu","last_name":"Zhang","first_name":"Yizu"},{"first_name":"Tian","last_name":"Zhou","full_name":"Zhou, Tian"},{"full_name":"Zhou, Yunfei","first_name":"Yunfei","last_name":"Zhou"},{"last_name":"Zubatyuk","first_name":"Roman","full_name":"Zubatyuk, Roman"},{"first_name":"Jason C.","last_name":"Cole","full_name":"Cole, Jason C."}],"has_accepted_license":"1","isi":1,"_id":"18952","oa_version":"Published Version","quality_controlled":"1","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)"},"researchdata_availability":"no","status":"public","article_type":"original","pmid":1,"intvolume":"        80","oa":1,"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","external_id":{"isi":["001388840500003"],"pmid":["39405196"]},"date_updated":"2026-08-07T10:46:53Z","abstract":[{"lang":"eng","text":"A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures."}],"month":"12","day":"01","scopus_import":"1","das_tickbox":"0","volume":80,"date_created":"2025-01-29T11:07:36Z","citation":{"ista":"Hunnisett LM et al. 2024. The seventh blind test of crystal structure prediction: Structure generation methods. Acta Crystallographica Section B. 80(6), 517–547.","apa":"Hunnisett, L. M., Nyman, J., Francia, N., Abraham, N. S., Adjiman, C. S., Aitipamula, S., … Cole, J. C. (2024). The seventh blind test of crystal structure prediction: Structure generation methods. <i>Acta Crystallographica Section B</i>. International Union of Crystallography. <a href=\"https://doi.org/10.1107/s2052520624007492\">https://doi.org/10.1107/s2052520624007492</a>","ama":"Hunnisett LM, Nyman J, Francia N, et al. The seventh blind test of crystal structure prediction: Structure generation methods. <i>Acta Crystallographica Section B</i>. 2024;80(6):517-547. doi:<a href=\"https://doi.org/10.1107/s2052520624007492\">10.1107/s2052520624007492</a>","short":"L.M. Hunnisett, J. Nyman, N. Francia, N.S. Abraham, C.S. Adjiman, S. Aitipamula, T. Alkhidir, M. Almehairbi, A. Anelli, D.M. Anstine, J.E. Anthony, J.E. Arnold, F. Bahrami, M.A. Bellucci, R.M. Bhardwaj, I. Bier, J.A. Bis, A.D. Boese, D.H. Bowskill, J. Bramley, J.G. Brandenburg, D.E. Braun, P.W.V. Butler, J. Cadden, S. Carino, E.J. Chan, C. Chang, B. Cheng, S.M. Clarke, S.J. Coles, R.I. Cooper, R. Couch, R. Cuadrado, T. Darden, G.M. Day, H. Dietrich, Y. Ding, A. DiPasquale, B. Dhokale, B.P. van Eijck, M.R.J. Elsegood, D. Firaha, W. Fu, K. Fukuzawa, J. Glover, H. Goto, C. Greenwell, R. Guo, J. Harter, J. Helfferich, D.W.M. Hofmann, J. Hoja, J. Hone, R. Hong, G. Hutchison, Y. Ikabata, O. Isayev, O. Ishaque, V. Jain, Y. Jin, A. Jing, E.R. Johnson, I. Jones, K.V.J. Jose, E.A. Kabova, A. Keates, P.F. Kelly, D. Khakimov, S. Konstantinopoulos, L.N. Kuleshova, H. Li, X. Lin, A. List, C. Liu, Y.M. Liu, Z. Liu, Z.-P. Liu, J.W. Lubach, N. Marom, A.A. Maryewski, H. Matsui, A. Mattei, R.A. Mayo, J.W. Melkumov, S. Mohamed, Z. Momenzadeh Abardeh, H.S. Muddana, N. Nakayama, K.S. Nayal, M.A. Neumann, R. Nikhar, S. Obata, D. O’Connor, A.R. Oganov, K. Okuwaki, A. Otero-de-la-Roza, C.C. Pantelides, S. Parkin, C.J. Pickard, L. Pilia, T. Pivina, R. Podeszwa, A.J.A. Price, L.S. Price, S.L. Price, M.R. Probert, A. Pulido, G.R. Ramteke, A.U. Rehman, S.M. Reutzel-Edens, J. Rogal, M.J. Ross, A.F. Rumson, G. Sadiq, Z.M. Saeed, A. Salimi, M. Salvalaglio, L. Sanders de Almada, K. Sasikumar, S. Sekharan, C. Shang, K. Shankland, K. Shinohara, B. Shi, X. Shi, A.G. Skillman, H. Song, N. Strasser, J. van de Streek, I.J. Sugden, G. Sun, K. Szalewicz, B.I. Tan, L. Tan, F. Tarczynski, C.R. Taylor, A. Tkatchenko, R. Tom, M.E. Tuckerman, Y. Utsumi, L. Vogt-Maranto, J. Weatherston, L.J. Wilkinson, R.D. Willacy, L. Wojtas, G.R. Woollam, Z. Yang, E. Yonemochi, X. Yue, Q. Zeng, Y. Zhang, T. Zhou, Y. Zhou, R. Zubatyuk, J.C. Cole, Acta Crystallographica Section B 80 (2024) 517–547.","mla":"Hunnisett, Lily M., et al. “The Seventh Blind Test of Crystal Structure Prediction: Structure Generation Methods.” <i>Acta Crystallographica Section B</i>, vol. 80, no. 6, International Union of Crystallography, 2024, pp. 517–47, doi:<a href=\"https://doi.org/10.1107/s2052520624007492\">10.1107/s2052520624007492</a>.","chicago":"Hunnisett, Lily M., Jonas Nyman, Nicholas Francia, Nathan S. Abraham, Claire S. Adjiman, Srinivasulu Aitipamula, Tamador Alkhidir, et al. “The Seventh Blind Test of Crystal Structure Prediction: Structure Generation Methods.” <i>Acta Crystallographica Section B</i>. International Union of Crystallography, 2024. <a href=\"https://doi.org/10.1107/s2052520624007492\">https://doi.org/10.1107/s2052520624007492</a>.","ieee":"L. M. Hunnisett <i>et al.</i>, “The seventh blind test of crystal structure prediction: Structure generation methods,” <i>Acta Crystallographica Section B</i>, vol. 80, no. 6. International Union of Crystallography, pp. 517–547, 2024."},"OA_type":"hybrid","issue":"6","file_date_updated":"2025-01-29T11:09:48Z","title":"The seventh blind test of crystal structure prediction: Structure generation methods","type":"journal_article","page":"517-547","year":"2024","publication_status":"published","publisher":"International Union of Crystallography"},{"year":"2024","publication_status":"published","publisher":"AIP Publishing","issue":"16","title":"Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials","file_date_updated":"2024-05-13T08:07:44Z","type":"journal_article","das_tickbox":"1","volume":135,"date_created":"2024-05-05T22:01:03Z","citation":{"ieee":"H. Dong <i>et al.</i>, “Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials,” <i>Journal of Applied Physics</i>, vol. 135, no. 16. AIP Publishing, 2024.","chicago":"Dong, Haikuan, Yongbo Shi, Penghua Ying, Ke Xu, Ting Liang, Yanzhou Wang, Zezhu Zeng, et al. “Molecular Dynamics Simulations of Heat Transport Using Machine-Learned Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution Potentials.” <i>Journal of Applied Physics</i>. AIP Publishing, 2024. <a href=\"https://doi.org/10.1063/5.0200833\">https://doi.org/10.1063/5.0200833</a>.","mla":"Dong, Haikuan, et al. “Molecular Dynamics Simulations of Heat Transport Using Machine-Learned Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution Potentials.” <i>Journal of Applied Physics</i>, vol. 135, no. 16, 161101, AIP Publishing, 2024, doi:<a href=\"https://doi.org/10.1063/5.0200833\">10.1063/5.0200833</a>.","ama":"Dong H, Shi Y, Ying P, et al. Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials. <i>Journal of Applied Physics</i>. 2024;135(16). doi:<a href=\"https://doi.org/10.1063/5.0200833\">10.1063/5.0200833</a>","short":"H. Dong, Y. Shi, P. Ying, K. Xu, T. Liang, Y. Wang, Z. Zeng, X. Wu, W. Zhou, S. Xiong, S. Chen, Z. Fan, Journal of Applied Physics 135 (2024).","apa":"Dong, H., Shi, Y., Ying, P., Xu, K., Liang, T., Wang, Y., … Fan, Z. (2024). Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials. <i>Journal of Applied Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0200833\">https://doi.org/10.1063/5.0200833</a>","ista":"Dong H, Shi Y, Ying P, Xu K, Liang T, Wang Y, Zeng Z, Wu X, Zhou W, Xiong S, Chen S, Fan Z. 2024. Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials. Journal of Applied Physics. 135(16), 161101."},"article_number":"161101","day":"28","ec_funded":1,"scopus_import":"1","dataavailabilitystatement":"All the training and test datasets and the trained NEP models for crystalline silicon are freely available at https://gitlab.com/brucefan1983/nep-data. The training datasets, trained NEP, DP, and MTP models for graphene and MD input files for reproducing Fig. 3 are freely available at https://github.com/hityingph/supporting-info/tree/main/Dong_GPUMD_Tutorial_2024.","external_id":{"arxiv":["2401.16249"],"isi":["001215967400009"]},"date_updated":"2026-08-07T10:35:13Z","abstract":[{"text":"Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably predicting heat transport properties is the use of accurate and efficient interatomic potentials. Recently, machine-learned potentials (MLPs) have shown great promise in providing the required accuracy for a broad range of materials. In this mini-review and tutorial, we delve into the fundamentals of heat transport, explore pertinent MD simulation methods, and survey the applications of MLPs in MD simulations of heat transport. Furthermore, we provide a step-by-step tutorial on developing MLPs for highly efficient and predictive heat transport simulations, utilizing the neuroevolution potentials as implemented in the GPUMD package. Our aim with this mini-review and tutorial is to empower researchers with valuable insights into cutting-edge methodologies that can significantly enhance the accuracy and efficiency of MD simulations for heat transport studies.","lang":"eng"}],"month":"04","oa_version":"Preprint","quality_controlled":"1","arxiv":1,"researchdata_availability":"no","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)"},"status":"public","article_type":"review","intvolume":"       135","oa":1,"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","related_material":{"link":[{"relation":"software","url":"https://gitlab.com/brucefan1983/nep-data"}]},"ddc":["530"],"publication":"Journal of Applied Physics","publication_identifier":{"issn":["0021-8979"],"eissn":["1089-7550"]},"supplementarymaterial":"no","author":[{"last_name":"Dong","first_name":"Haikuan","full_name":"Dong, Haikuan"},{"last_name":"Shi","first_name":"Yongbo","full_name":"Shi, Yongbo"},{"full_name":"Ying, Penghua","first_name":"Penghua","last_name":"Ying"},{"full_name":"Xu, Ke","first_name":"Ke","last_name":"Xu"},{"full_name":"Liang, Ting","last_name":"Liang","first_name":"Ting"},{"first_name":"Yanzhou","last_name":"Wang","full_name":"Wang, Yanzhou"},{"id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","full_name":"Zeng, Zezhu","orcid":"0000-0001-5126-4928","last_name":"Zeng","first_name":"Zezhu"},{"last_name":"Wu","first_name":"Xin","full_name":"Wu, Xin"},{"last_name":"Zhou","first_name":"Wenjiang","full_name":"Zhou, Wenjiang"},{"last_name":"Xiong","first_name":"Shiyun","full_name":"Xiong, Shiyun"},{"full_name":"Chen, Shunda","last_name":"Chen","first_name":"Shunda"},{"first_name":"Zheyong","last_name":"Fan","full_name":"Fan, Zheyong"}],"has_accepted_license":"1","isi":1,"_id":"15359","article_processing_charge":"Yes (in subscription journal)","file":[{"relation":"main_file","date_updated":"2024-05-13T08:07:44Z","file_size":3240613,"file_id":"15382","content_type":"application/pdf","checksum":"4d6abb3ebe058ce8eebf4fc7e9cdda0d","access_level":"open_access","creator":"dernst","date_created":"2024-05-13T08:07:44Z","file_name":"2024_JourApplPhysics_Dong.pdf","success":1}],"project":[{"_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","name":"IST-BRIDGE: International postdoctoral program","call_identifier":"H2020","grant_number":"101034413"}],"date_published":"2024-04-28T00:00:00Z","department":[{"_id":"BiCh"}],"doi":"10.1063/5.0200833","acknowledgement":"H.D. is supported by the Science Foundation from the Education Department of Liaoning Province (No. JYTMS20231613) and the Doctoral start-up Fund of Bohai University (No. 0523bs008). P.Y. is supported by the Israel Academy of Sciences and Humanities & Council for Higher Education Excellence Fellowship Program for International Postdoctoral Researchers. K.X. and T.L. acknowledge support from the National Key R&D Project from Ministry of Science and Technology of China (No. 2022YFA1203100), the Research Grants Council of Hong Kong (No. AoE/P-701/20), and RGC GRF (No. 14220022). Z.Z. acknowledges the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 101034413. S.X. acknowledges financial support from the National Natural Science Foundation of China (NNSFC) (Grant No. 12174276).","language":[{"iso":"eng"}]},{"external_id":{"arxiv":["2405.09057"],"isi":["001330001500001"],"pmid":["39365029"]},"dataavailabilitystatement":"The training scripts, trained models, and training data are available at https://github.com/BingqingCheng/cace-rm.","month":"10","abstract":[{"text":"Diffusion models have recently emerged as powerful tools for the generation of new molecular and material structures. The key insight is that the noise in these models is related to the response of the atoms to displacement, and the denoising step is thus analogous to the geometry relaxation of atomistic systems starting from a random structure. Building on this, we present a generative method called Response Matching (RM), which leverages the fact that each stable material or molecule exists at the minimum of its potential energy surface. Any perturbation induces a response in energy and stress, driving the structure back to equilibrium. Matching this response is closely related to score matching in diffusion models. Another important aspect of state-of-the-art diffusion models is the incorporation of physical symmetries such as translation, rotation, and periodicity. RM employs a machine learning interatomic potential and random structure search as the denoising model, inherently respecting these symmetries and exploiting the locality of atomic interactions. RM handles both molecules and bulk materials under the same framework. Its efficiency and generalization are demonstrated on three systems: a small organic molecular data set, stable crystals from the Materials Project, and one-shot learning on a single diamond configuration.","lang":"eng"}],"date_updated":"2026-08-07T10:36:38Z","arxiv":1,"quality_controlled":"1","oa_version":"Published Version","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","related_material":{"link":[{"url":"https://github.com/BingqingCheng/cace","relation":"software"}]},"oa":1,"intvolume":"        20","pmid":1,"article_type":"original","tmp":{"name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","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"},"status":"public","researchdata_availability":"no","supplementarymaterial":"no","publication":"Journal of Chemical Theory and Computation","publication_identifier":{"eissn":["1549-9626"],"issn":["1549-9618"]},"ddc":["540"],"_id":"18452","isi":1,"has_accepted_license":"1","author":[{"last_name":"Cheng","first_name":"Bingqing","orcid":"0000-0002-3584-9632","full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9"}],"file":[{"file_name":"2024_JCTC_Cheng.pdf","success":1,"relation":"main_file","date_updated":"2025-01-13T09:11:09Z","file_size":4758251,"file_id":"18832","content_type":"application/pdf","checksum":"aca0011bba4846140809b5af583daa9a","creator":"dernst","access_level":"open_access","date_created":"2025-01-13T09:11:09Z"}],"OA_place":"publisher","article_processing_charge":"Yes (in subscription journal)","acknowledgement":"B.C. thanks Chris Pickard for enlightening discussions.","language":[{"iso":"eng"}],"doi":"10.1021/acs.jctc.4c00998","date_published":"2024-10-22T00:00:00Z","department":[{"_id":"BiCh"}],"corr_author":"1","page":"9259-9266","year":"2024","publisher":"American Chemical Society","publication_status":"published","issue":"20","type":"journal_article","title":"Response matching for generating materials and molecules","file_date_updated":"2025-01-13T09:11:09Z","date_created":"2024-10-20T22:02:07Z","volume":20,"das_tickbox":"1","OA_type":"hybrid","citation":{"ieee":"B. Cheng, “Response matching for generating materials and molecules,” <i>Journal of Chemical Theory and Computation</i>, vol. 20, no. 20. American Chemical Society, pp. 9259–9266, 2024.","ama":"Cheng B. Response matching for generating materials and molecules. <i>Journal of Chemical Theory and Computation</i>. 2024;20(20):9259-9266. doi:<a href=\"https://doi.org/10.1021/acs.jctc.4c00998\">10.1021/acs.jctc.4c00998</a>","short":"B. Cheng, Journal of Chemical Theory and Computation 20 (2024) 9259–9266.","ista":"Cheng B. 2024. Response matching for generating materials and molecules. Journal of Chemical Theory and Computation. 20(20), 9259–9266.","apa":"Cheng, B. (2024). Response matching for generating materials and molecules. <i>Journal of Chemical Theory and Computation</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jctc.4c00998\">https://doi.org/10.1021/acs.jctc.4c00998</a>","chicago":"Cheng, Bingqing. “Response Matching for Generating Materials and Molecules.” <i>Journal of Chemical Theory and Computation</i>. American Chemical Society, 2024. <a href=\"https://doi.org/10.1021/acs.jctc.4c00998\">https://doi.org/10.1021/acs.jctc.4c00998</a>.","mla":"Cheng, Bingqing. “Response Matching for Generating Materials and Molecules.” <i>Journal of Chemical Theory and Computation</i>, vol. 20, no. 20, American Chemical Society, 2024, pp. 9259–66, doi:<a href=\"https://doi.org/10.1021/acs.jctc.4c00998\">10.1021/acs.jctc.4c00998</a>."},"day":"22","scopus_import":"1"},{"day":"18","scopus_import":"1","das_tickbox":"1","date_created":"2024-07-28T22:01:08Z","volume":10,"OA_type":"gold","article_number":"157","citation":{"short":"B. Cheng, Npj Computational Materials 10 (2024).","ama":"Cheng B. Cartesian atomic cluster expansion for machine learning interatomic potentials. <i>npj Computational Materials</i>. 2024;10. doi:<a href=\"https://doi.org/10.1038/s41524-024-01332-4\">10.1038/s41524-024-01332-4</a>","apa":"Cheng, B. (2024). Cartesian atomic cluster expansion for machine learning interatomic potentials. <i>Npj Computational Materials</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41524-024-01332-4\">https://doi.org/10.1038/s41524-024-01332-4</a>","ista":"Cheng B. 2024. Cartesian atomic cluster expansion for machine learning interatomic potentials. npj Computational Materials. 10, 157.","chicago":"Cheng, Bingqing. “Cartesian Atomic Cluster Expansion for Machine Learning Interatomic Potentials.” <i>Npj Computational Materials</i>. Springer Nature, 2024. <a href=\"https://doi.org/10.1038/s41524-024-01332-4\">https://doi.org/10.1038/s41524-024-01332-4</a>.","mla":"Cheng, Bingqing. “Cartesian Atomic Cluster Expansion for Machine Learning Interatomic Potentials.” <i>Npj Computational Materials</i>, vol. 10, 157, Springer Nature, 2024, doi:<a href=\"https://doi.org/10.1038/s41524-024-01332-4\">10.1038/s41524-024-01332-4</a>.","ieee":"B. Cheng, “Cartesian atomic cluster expansion for machine learning interatomic potentials,” <i>npj Computational Materials</i>, vol. 10. Springer Nature, 2024."},"type":"journal_article","file_date_updated":"2025-01-09T12:36:48Z","title":"Cartesian atomic cluster expansion for machine learning interatomic potentials","corr_author":"1","year":"2024","publication_status":"published","publisher":"Springer Nature","file":[{"success":1,"file_name":"2024_npjComputationalMaterials_Cheng.pdf","creator":"dernst","access_level":"open_access","date_created":"2025-01-09T12:36:48Z","content_type":"application/pdf","file_id":"18813","checksum":"e6b4d1a45a9ef1e9be35b313d96ebd6f","file_size":1659509,"date_updated":"2025-01-09T12:36:48Z","relation":"main_file"}],"article_processing_charge":"Yes","OA_place":"publisher","doi":"10.1038/s41524-024-01332-4","date_published":"2024-07-18T00:00:00Z","department":[{"_id":"BiCh"}],"acknowledgement":"B.C. thanks Ralf Drautz and Ngoc Cuong Nguyen for illuminating discussions.","language":[{"iso":"eng"}],"supplementarymaterial":"no","ddc":["000"],"publication":"npj Computational Materials","DOAJ_listed":"1","publication_identifier":{"eissn":["2057-3960"]},"has_accepted_license":"1","author":[{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","orcid":"0000-0002-3584-9632","first_name":"Bingqing","last_name":"Cheng"}],"_id":"17322","isi":1,"quality_controlled":"1","oa_version":"Published Version","arxiv":1,"article_type":"original","researchdata_availability":"no","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)"},"status":"public","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","oa":1,"intvolume":"        10","dataavailabilitystatement":"The water dataset is from https://github.com/BingqingCheng/ab-initio-thermodynamics-of-water. MD17-ethanol is from http://www.sgdml.org/#datasets. BPA is from ref. 43, downloaded from https://github.com/davkovacs/BOTNet-datasets. The HEA25 dataset is from ref. 45, downloaded from https://archive.materialscloud.org/record/2023.57. The training scripts, trained CACE potentials, and MD input files are available at https://github.com/BingqingCheng/cacefit.","external_id":{"isi":["001271730700001"],"arxiv":["2402.07472"]},"abstract":[{"text":"Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modeling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message-passing frameworks. Such frameworks typically use spherical harmonics as angular basis functions, followed by Clebsch-Gordan contraction to maintain rotational symmetry. We propose a mathematically equivalent and simple alternative that performs all operations in the Cartesian coordinates. This approach provides a complete set of polynormially independent features of atomic environments while maintaining interaction body orders. Additionally, we integrate low-dimensional embeddings of various chemical elements, trainable radial channel coupling, and inter-atomic message passing. The resulting potential, named Cartesian Atomic Cluster Expansion (CACE), exhibits good accuracy, stability, and generalizability. We validate its performance in diverse systems, including bulk water, small molecules, and 25-element high-entropy alloys.","lang":"eng"}],"date_updated":"2026-08-07T10:41:14Z","month":"07"},{"year":"2024","corr_author":"1","publication_status":"published","publisher":"AIP Publishing","issue":"3","title":"Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures","type":"journal_article","das_tickbox":"1","main_file_link":[{"url":"https://doi.org/10.48550/arXiv.2405.02216","open_access":"1"}],"volume":161,"date_created":"2024-07-21T22:01:00Z","article_number":"034111","citation":{"ieee":"X. Wang and B. Cheng, “Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures,” <i>Journal of Chemical Physics</i>, vol. 161, no. 3. AIP Publishing, 2024.","mla":"Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” <i>Journal of Chemical Physics</i>, vol. 161, no. 3, 034111, AIP Publishing, 2024, doi:<a href=\"https://doi.org/10.1063/5.0217232\">10.1063/5.0217232</a>.","chicago":"Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2024. <a href=\"https://doi.org/10.1063/5.0217232\">https://doi.org/10.1063/5.0217232</a>.","apa":"Wang, X., &#38; Cheng, B. (2024). Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0217232\">https://doi.org/10.1063/5.0217232</a>","ista":"Wang X, Cheng B. 2024. Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures. Journal of Chemical Physics. 161(3), 034111.","ama":"Wang X, Cheng B. Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures. <i>Journal of Chemical Physics</i>. 2024;161(3). doi:<a href=\"https://doi.org/10.1063/5.0217232\">10.1063/5.0217232</a>","short":"X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024)."},"day":"14","scopus_import":"1","dataavailabilitystatement":"All simulation setups, analysis scripts, and raw data in the study are available in the SI repository https://github.com/Xiaoyu-Wang-Stone/Azeotrope_S0.","external_id":{"isi":["001281819100016"],"pmid":["39007379"],"arxiv":["2405.02216"]},"date_updated":"2026-08-07T10:38:59Z","abstract":[{"lang":"eng","text":"An azeotrope is a constant boiling point mixture, and its behavior is important for fluid separation processes. Predicting azeotropes from atomistic simulations is difficult due to the complexities and convergence problems of Monte Carlo and free-energy perturbation techniques. Here, we present a methodology for predicting the azeotropes of binary mixtures, which computes the compositional dependence of chemical potentials from molecular dynamics simulations using the S0 method and employs experimental boiling point and vaporization enthalpy data. Using this methodology, we reproduce the azeotropes, or lack thereof, in five case studies, including ethanol/water, ethanol/isooctane, methanol/water, hydrazine/water, and acetone/chloroform mixtures. We find that it is crucial to use the experimental boiling point and vaporization enthalpy for reliable azeotrope predictions, as empirical force fields are not accurate enough for these quantities. Finally, we use regular solution models to rationalize the azeotropes and reveal that they tend to form when the mixture components have similar boiling points and strong interactions."}],"month":"07","oa_version":"Preprint","quality_controlled":"1","arxiv":1,"status":"public","researchdata_availability":"no","article_type":"original","pmid":1,"intvolume":"       161","oa":1,"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","related_material":{"link":[{"url":"https://github.com/Xiaoyu-Wang-Stone/Azeotrope_S0","relation":"software"}]},"publication":"Journal of Chemical Physics","publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"supplementarymaterial":"no","author":[{"last_name":"Wang","first_name":"Xiaoyu","full_name":"Wang, Xiaoyu","id":"8dff9c62-32b0-11ee-9fa8-fc73025e10f3"},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","orcid":"0000-0002-3584-9632","first_name":"Bingqing","last_name":"Cheng"}],"isi":1,"_id":"17278","article_processing_charge":"No","date_published":"2024-07-14T00:00:00Z","department":[{"_id":"BiCh"},{"_id":"GradSch"}],"doi":"10.1063/5.0217232","acknowledgement":"B.C. thanks Alessandro Laio, who introduced the phenomenon of azeotrope and suggested using the S0 method to compute it. B.C. and X.W. thank Felix Wodaczek for the insightful comments and suggestions on the manuscript. B.C. and X.W. acknowledge 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).","language":[{"iso":"eng"}]},{"article_type":"letter_note","status":"public","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)"},"oa":1,"user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd","intvolume":"        19","quality_controlled":"1","oa_version":"Published Version","abstract":[{"lang":"eng","text":"High elevation headwater catchments are complex hydrological systems that seasonally buffer water and release it in the form of snow and ice melt, modulating downstream runoff regimes and water availability. In High Mountain Asia (HMA), where a wide range of climates from semi-arid to monsoonal exist, the importance of the cryospheric contributions to the water budget varies with the amount and seasonal distribution of precipitation. Losses due to evapotranspiration and sublimation are to date largely unquantified components of the water budget in such catchments, although they can be comparable in magnitude to glacier melt contributions to streamflow. Here, we simulate the hydrology of three high elevation headwater catchments in distinct climates in HMA over 10 years using an ecohydrological model geared towards high-mountain areas including snow and glaciers, forced with reanalysis data. Our results show that evapotranspiration and sublimation together are most important at the semi-arid site, Kyzylsu, on the northernmost slopes of the Pamir mountain range. Here, the evaporative loss amounts to 28% of the water throughput, which we define as the total water added to, or removed from the water balance within a year. In comparison, evaporative losses are 19% at the Central Himalayan site Langtang and 13% at the wettest site, 24 K, on the Southeastern Tibetan Plateau. At the three sites, respectively, sublimation removes 15%, 13% and 6% of snowfall, while evapotranspiration removes the equivalent of 76%, 28% and 19% of rainfall. In absolute terms, and across a comparable elevation range, the highest ET flux is 413 mm yr−1 at 24 K, while the highest sublimation flux is 91 mm yr−1 at Kyzylsu. During warm and dry years, glacier melt was found to only partially compensate for the annual supply deficit."}],"date_updated":"2026-08-07T11:03:46Z","month":"04","doi":"10.1088/1748-9326/ad25a0","date_published":"2024-04-09T00:00:00Z","language":[{"iso":"eng"}],"OA_place":"publisher","extern":"1","article_processing_charge":"No","author":[{"full_name":"Fugger, S","first_name":"S","last_name":"Fugger"},{"full_name":"Shaw, T E","last_name":"Shaw","first_name":"T E"},{"full_name":"Jouberton, A","first_name":"A","last_name":"Jouberton"},{"last_name":"Miles","first_name":"E S","full_name":"Miles, E S"},{"full_name":"Buri, P","first_name":"P","last_name":"Buri"},{"last_name":"McCarthy","first_name":"M","full_name":"McCarthy, M"},{"first_name":"C","last_name":"Fyffe","full_name":"Fyffe, C"},{"last_name":"Fatichi","first_name":"Simone","full_name":"Fatichi, Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6"},{"full_name":"Kneib, M","first_name":"M","last_name":"Kneib"},{"full_name":"Molnar, Peter","last_name":"Molnar","first_name":"Peter"},{"full_name":"Pellicciotti, F","first_name":"F","last_name":"Pellicciotti"}],"_id":"22513","DOAJ_listed":"1","publication_identifier":{"eissn":["1748-9326"]},"publication":"Environmental Research Letters","type":"journal_article","keyword":["Glacio-hydrology","High mountain Asia","High mountain hydrology","Ecohydrology","Landsurface modelling","Remote sensing hydrology"],"title":"Hydrological regimes and evaporative flux partitioning at the climatic ends of high mountain Asia","issue":"4","publication_status":"published","publisher":"IOP Publishing","year":"2024","scopus_import":"1","day":"09","citation":{"apa":"Fugger, S., Shaw, T. E., Jouberton, A., Miles, E. S., Buri, P., McCarthy, M., … Pellicciotti, F. (2024). Hydrological regimes and evaporative flux partitioning at the climatic ends of high mountain Asia. <i>Environmental Research Letters</i>. IOP Publishing. <a href=\"https://doi.org/10.1088/1748-9326/ad25a0\">https://doi.org/10.1088/1748-9326/ad25a0</a>","ista":"Fugger S, Shaw TE, Jouberton A, Miles ES, Buri P, McCarthy M, Fyffe C, Fatichi S, Kneib M, Molnar P, Pellicciotti F. 2024. Hydrological regimes and evaporative flux partitioning at the climatic ends of high mountain Asia. Environmental Research Letters. 19(4), 044057.","ama":"Fugger S, Shaw TE, Jouberton A, et al. Hydrological regimes and evaporative flux partitioning at the climatic ends of high mountain Asia. <i>Environmental Research Letters</i>. 2024;19(4). doi:<a href=\"https://doi.org/10.1088/1748-9326/ad25a0\">10.1088/1748-9326/ad25a0</a>","short":"S. Fugger, T.E. Shaw, A. Jouberton, E.S. Miles, P. Buri, M. McCarthy, C. Fyffe, S. Fatichi, M. Kneib, P. Molnar, F. Pellicciotti, Environmental Research Letters 19 (2024).","mla":"Fugger, S., et al. “Hydrological Regimes and Evaporative Flux Partitioning at the Climatic Ends of High Mountain Asia.” <i>Environmental Research Letters</i>, vol. 19, no. 4, 044057, IOP Publishing, 2024, doi:<a href=\"https://doi.org/10.1088/1748-9326/ad25a0\">10.1088/1748-9326/ad25a0</a>.","chicago":"Fugger, S, T E Shaw, A Jouberton, E S Miles, P Buri, M McCarthy, C Fyffe, et al. “Hydrological Regimes and Evaporative Flux Partitioning at the Climatic Ends of High Mountain Asia.” <i>Environmental Research Letters</i>. IOP Publishing, 2024. <a href=\"https://doi.org/10.1088/1748-9326/ad25a0\">https://doi.org/10.1088/1748-9326/ad25a0</a>.","ieee":"S. Fugger <i>et al.</i>, “Hydrological regimes and evaporative flux partitioning at the climatic ends of high mountain Asia,” <i>Environmental Research Letters</i>, vol. 19, no. 4. IOP Publishing, 2024."},"OA_type":"gold","article_number":"044057","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1088/1748-9326/ad25a0"}],"das_tickbox":"1","date_created":"2026-07-27T12:30:24Z","volume":19},{"article_type":"original","status":"public","tmp":{"name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","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"},"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","related_material":{"record":[{"id":"20357","status":"public","relation":"dissertation_contains"}]},"oa":1,"pmid":1,"intvolume":"       121","quality_controlled":"1","oa_version":"Published Version","abstract":[{"lang":"eng","text":"As their statistical power grows, genome-wide association studies (GWAS) have identified an increasing number of loci underlying quantitative traits of interest. These loci are scattered throughout the genome and are individually responsible only for small fractions of the total heritable trait variance. The recently proposed omnigenic model provides a conceptual framework to explain these observations by postulating that numerous distant loci contribute to each complex trait via effect propagation through intracellular regulatory networks. We formalize this conceptual framework by proposing the “quantitative omnigenic model” (QOM), a statistical model that combines prior knowledge of the regulatory network topology with genomic data. By applying our model to gene expression traits in yeast, we demonstrate that QOM achieves similar gene expression prediction performance to traditional GWAS with hundreds of times less parameters, while simultaneously extracting candidate causal and quantitative chains of effect propagation through the regulatory network for every individual gene. We estimate the fraction of heritable trait variance in cis- and in trans-, break the latter down by effect propagation order, assess the trans- variance not attributable to transcriptional regulation, and show that QOM correctly accounts for the low-dimensional structure of gene expression covariance. We furthermore demonstrate the relevance of QOM for systems biology, by employing it as a statistical test for the quality of regulatory network reconstructions, and linking it to the propagation of nontranscriptional (including environmental) effects."}],"date_updated":"2026-08-10T07:47:55Z","month":"10","external_id":{"pmid":["39441639"],"isi":["001349462600001"]},"doi":"10.1073/pnas.2402340121","date_published":"2024-10-29T00:00:00Z","department":[{"_id":"GaTk"},{"_id":"NiBa"}],"acknowledgement":"N.R.acknowledges the support of the Austrian Academy of Sciences through the Doctoral Fellowship Programme (DOC) of the Austrian Academy of Sciences 26917. M.H. and G.T. were supported in part by the Human Frontiers Science Program Grant RGP0034/2018. We thank Nicholas H. Barton, Fyodor Kondrashov, and Matthew R. Robinson for fruitful discussions.","language":[{"iso":"eng"}],"file":[{"file_name":"2024_PNAS_Ruzickova.pdf","success":1,"relation":"main_file","date_updated":"2024-11-11T09:31:00Z","file_size":25529709,"content_type":"application/pdf","file_id":"18536","checksum":"d930e2ccf9ec900c7d7509a78cfb3564","date_created":"2024-11-11T09:31:00Z","access_level":"open_access","creator":"dernst"}],"project":[{"_id":"7bec9174-9f16-11ee-852c-ded9fe5f810e","name":"Collective behaviour of cells in pancreatic Islets of Langerhans"},{"grant_number":"RGP0034/2018","name":"Can evolution minimize spurious signaling crosstalk to reach optimal performance?","_id":"2665AAFE-B435-11E9-9278-68D0E5697425"}],"OA_place":"publisher","article_processing_charge":"Yes","has_accepted_license":"1","author":[{"first_name":"Natalia","last_name":"Ruzickova","full_name":"Ruzickova, Natalia","id":"D2761128-D73D-11E9-A1BF-BA0DE6697425"},{"full_name":"Hledik, Michal","last_name":"Hledik","first_name":"Michal","id":"4171253A-F248-11E8-B48F-1D18A9856A87"},{"id":"3D494DCA-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0002-6699-1455","full_name":"Tkačik, Gašper","last_name":"Tkačik","first_name":"Gašper"}],"_id":"18525","isi":1,"publication":"Proceedings of the National Academy of Sciences of the United States of America","publication_identifier":{"issn":["0027-8424"],"eissn":["1091-6490"]},"ddc":["570"],"type":"journal_article","title":"Quantitative omnigenic model discovers interpretable genome-wide associations","file_date_updated":"2024-11-11T09:31:00Z","issue":"44","publication_status":"published","publisher":"National Academy of Sciences","corr_author":"1","year":"2024","scopus_import":"1","day":"29","OA_type":"hybrid","citation":{"ista":"Ruzickova N, Hledik M, Tkačik G. 2024. Quantitative omnigenic model discovers interpretable genome-wide associations. Proceedings of the National Academy of Sciences of the United States of America. 121(44), e2402340121.","apa":"Ruzickova, N., Hledik, M., &#38; Tkačik, G. (2024). Quantitative omnigenic model discovers interpretable genome-wide associations. <i>Proceedings of the National Academy of Sciences of the United States of America</i>. National Academy of Sciences. <a href=\"https://doi.org/10.1073/pnas.2402340121\">https://doi.org/10.1073/pnas.2402340121</a>","ama":"Ruzickova N, Hledik M, Tkačik G. Quantitative omnigenic model discovers interpretable genome-wide associations. <i>Proceedings of the National Academy of Sciences of the United States of America</i>. 2024;121(44). doi:<a href=\"https://doi.org/10.1073/pnas.2402340121\">10.1073/pnas.2402340121</a>","short":"N. Ruzickova, M. Hledik, G. Tkačik, Proceedings of the National Academy of Sciences of the United States of America 121 (2024).","mla":"Ruzickova, Natalia, et al. “Quantitative Omnigenic Model Discovers Interpretable Genome-Wide Associations.” <i>Proceedings of the National Academy of Sciences of the United States of America</i>, vol. 121, no. 44, e2402340121, National Academy of Sciences, 2024, doi:<a href=\"https://doi.org/10.1073/pnas.2402340121\">10.1073/pnas.2402340121</a>.","chicago":"Ruzickova, Natalia, Michal Hledik, and Gašper Tkačik. “Quantitative Omnigenic Model Discovers Interpretable Genome-Wide Associations.” <i>Proceedings of the National Academy of Sciences of the United States of America</i>. National Academy of Sciences, 2024. <a href=\"https://doi.org/10.1073/pnas.2402340121\">https://doi.org/10.1073/pnas.2402340121</a>.","ieee":"N. Ruzickova, M. Hledik, and G. Tkačik, “Quantitative omnigenic model discovers interpretable genome-wide associations,” <i>Proceedings of the National Academy of Sciences of the United States of America</i>, vol. 121, no. 44. National Academy of Sciences, 2024."},"article_number":"e2402340121","date_created":"2024-11-10T23:01:59Z","APC_amount":"3062,93 EUR","volume":121},{"article_number":"e2024WR038107","citation":{"mla":"Luo, Zhaoyang, et al. “Seawater Intrusion Inhibits Nitrate Removal in Tidal Marsh Aquifers.” <i>Water Resources Research</i>, vol. 60, no. 9, e2024WR038107, American Geophysical Union, 2024, doi:<a href=\"https://doi.org/10.1029/2024wr038107\">10.1029/2024wr038107</a>.","chicago":"Luo, Zhaoyang, Jun Kong, Xiayang Yu, Chao Gao, D. A. Barry, and Simone Fatichi. “Seawater Intrusion Inhibits Nitrate Removal in Tidal Marsh Aquifers.” <i>Water Resources Research</i>. American Geophysical Union, 2024. <a href=\"https://doi.org/10.1029/2024wr038107\">https://doi.org/10.1029/2024wr038107</a>.","ista":"Luo Z, Kong J, Yu X, Gao C, Barry DA, Fatichi S. 2024. Seawater intrusion inhibits nitrate removal in tidal marsh aquifers. Water Resources Research. 60(9), e2024WR038107.","apa":"Luo, Z., Kong, J., Yu, X., Gao, C., Barry, D. A., &#38; Fatichi, S. (2024). Seawater intrusion inhibits nitrate removal in tidal marsh aquifers. <i>Water Resources Research</i>. American Geophysical Union. <a href=\"https://doi.org/10.1029/2024wr038107\">https://doi.org/10.1029/2024wr038107</a>","short":"Z. Luo, J. Kong, X. Yu, C. Gao, D.A. Barry, S. Fatichi, Water Resources Research 60 (2024).","ama":"Luo Z, Kong J, Yu X, Gao C, Barry DA, Fatichi S. Seawater intrusion inhibits nitrate removal in tidal marsh aquifers. <i>Water Resources Research</i>. 2024;60(9). doi:<a href=\"https://doi.org/10.1029/2024wr038107\">10.1029/2024wr038107</a>","ieee":"Z. Luo, J. Kong, X. Yu, C. Gao, D. A. Barry, and S. Fatichi, “Seawater intrusion inhibits nitrate removal in tidal marsh aquifers,” <i>Water Resources Research</i>, vol. 60, no. 9. American Geophysical Union, 2024."},"OA_type":"gold","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1029/2024WR038107"}],"das_tickbox":"1","date_created":"2026-07-27T12:30:24Z","volume":60,"scopus_import":"1","day":"01","publication_status":"published","publisher":"American Geophysical Union","year":"2024","type":"journal_article","title":"Seawater intrusion inhibits nitrate removal in tidal marsh aquifers","issue":"9","author":[{"full_name":"Luo, Zhaoyang","last_name":"Luo","first_name":"Zhaoyang"},{"last_name":"Kong","first_name":"Jun","full_name":"Kong, Jun"},{"last_name":"Yu","first_name":"Xiayang","full_name":"Yu, Xiayang"},{"full_name":"Gao, Chao","first_name":"Chao","last_name":"Gao"},{"full_name":"Barry, D. A.","last_name":"Barry","first_name":"D. A."},{"full_name":"Fatichi, Simone","first_name":"Simone","last_name":"Fatichi","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6"}],"_id":"22553","publication":"Water Resources Research","DOAJ_listed":"1","publication_identifier":{"eissn":["1944-7973"],"issn":["0043-1397"]},"doi":"10.1029/2024wr038107","date_published":"2024-09-01T00:00:00Z","language":[{"iso":"eng"}],"article_processing_charge":"No","OA_place":"publisher","extern":"1","abstract":[{"text":"Tidal freshwater marshes are threatened by seawater intrusion globally due to freshwater discharge reduction and sea-level rise. However, terrestrial nitrate (NO3−) transport responding to seawater intrusion remains poorly understood in tidal marshes. After validation against laboratory experiments, numerical simulations were conducted to analyze seawater intrusion effects on terrestrial NO3− transport and transformation in tidal marsh aquifers. Results reveal that seawater intrusion noticeably affects NO3− transport from the marsh aquifer to the tidal creek. Seawater intrusion results in an upper saline plume and a saltwater wedge within the aquifer, which markedly narrows the discharge outlet width of the NO3− plume and intensifies the peak NO3− flux across the creek bank. Consequently, both the NO3− removal efficiency and total nitrogen gas load to the creek decrease substantially after seawater intrusion. This is because the reduction of the transit time and the mixing zone width of the NO3− plume after seawater intrusion weakens denitrification. Sensitivity analyses indicate that the difference of the NO3− removal efficiency before and after seawater intrusion depends on soil properties. A larger unsaturated flow effect, saturated hydraulic conductivity or effective porosity leads to a greater difference of the NO3− removal efficiency before and after seawater intrusion. The predicted decrease of the NO3− removal efficiency after seawater intrusion is consistent with existing field data.","lang":"eng"}],"date_updated":"2026-08-10T11:59:23Z","month":"09","article_type":"original","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)"},"status":"public","user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd","oa":1,"intvolume":"        60","quality_controlled":"1","oa_version":"Published Version"},{"publication_status":"published","publisher":"Wiley","year":"2024","title":"Aerodynamic effects cause higher forest evapotranspiration and water yield reductions after wildfires in tall forests","type":"journal_article","keyword":["Aerodynamic effects","Bushfires Australia","Ecohydrological modeling","Eddy covariancemeasurements","Eucalyptus regnans","Forest evapotranspiration","Forest recovery","Mountain Ash","TERN OzFlux","Wildfires"],"issue":"1","OA_type":"hybrid","article_number":"e16995","citation":{"ieee":"N. Meili, J. Beringer, J. Zhao, and S. Fatichi, “Aerodynamic effects cause higher forest evapotranspiration and water yield reductions after wildfires in tall forests,” <i>Global Change Biology</i>, vol. 30, no. 1. Wiley, 2024.","ista":"Meili N, Beringer J, Zhao J, Fatichi S. 2024. Aerodynamic effects cause higher forest evapotranspiration and water yield reductions after wildfires in tall forests. Global Change Biology. 30(1), e16995.","apa":"Meili, N., Beringer, J., Zhao, J., &#38; Fatichi, S. (2024). Aerodynamic effects cause higher forest evapotranspiration and water yield reductions after wildfires in tall forests. <i>Global Change Biology</i>. Wiley. <a href=\"https://doi.org/10.1111/gcb.16995\">https://doi.org/10.1111/gcb.16995</a>","ama":"Meili N, Beringer J, Zhao J, Fatichi S. Aerodynamic effects cause higher forest evapotranspiration and water yield reductions after wildfires in tall forests. <i>Global Change Biology</i>. 2024;30(1). doi:<a href=\"https://doi.org/10.1111/gcb.16995\">10.1111/gcb.16995</a>","short":"N. Meili, J. Beringer, J. Zhao, S. Fatichi, Global Change Biology 30 (2024).","mla":"Meili, Naika, et al. “Aerodynamic Effects Cause Higher Forest Evapotranspiration and Water Yield Reductions after Wildfires in Tall Forests.” <i>Global Change Biology</i>, vol. 30, no. 1, e16995, Wiley, 2024, doi:<a href=\"https://doi.org/10.1111/gcb.16995\">10.1111/gcb.16995</a>.","chicago":"Meili, Naika, Jason Beringer, Jiacheng Zhao, and Simone Fatichi. “Aerodynamic Effects Cause Higher Forest Evapotranspiration and Water Yield Reductions after Wildfires in Tall Forests.” <i>Global Change Biology</i>. Wiley, 2024. <a href=\"https://doi.org/10.1111/gcb.16995\">https://doi.org/10.1111/gcb.16995</a>."},"das_tickbox":"1","main_file_link":[{"url":"https://doi.org/10.1111/gcb.16995","open_access":"1"}],"volume":30,"date_created":"2026-07-27T12:30:24Z","scopus_import":"1","day":"01","abstract":[{"text":"Wildfires are increasing in frequency, intensity, and extent globally due to climate change and they can alter forest composition, structure, and function. The destruction and subsequent regrowth of young vegetation can modify the ecosystem evapotranspiration and downstream water availability. However, the response of forest recovery on hydrology is not well known with even the sign of evapotranspiration and water yield changes following forest fires being uncertain across the globe. Here, we quantify the effects of forest regrowth after catastrophic wildfires on evapotranspiration and runoff in the world's tallest angiosperm forest (Eucalyptus regnans) in Australia. We combine eddy covariance measurements including pre- and post-fire periods, mechanistic ecohydrological modeling and then extend the analysis spatially to multiple fires in eucalypt-dominated forests in south-eastern Australia by utilizing remote sensing. We find a fast recovery of evapotranspiration which reaches and exceeds pre-fire values within 2 years after the bushfire, a result confirmed by eddy covariance data, remote sensing, and modeling. Such a fast evapotranspiration recovery is likely generalizable to tall eucalypt forests in south-eastern Australia as shown by remote sensing. Once climate variability is discounted, ecohydrological modeling shows evapotranspiration rates from the recovering forest which reach peak values of +20% evapotranspiration 3 years post-fire. As a result, modeled runoff decreases substantially. Contrary to previous research, we find that the increase in modeled evapotranspiration is largely caused by the aerodynamic effects of a much shorter forest height leading to higher surface temperature, higher humidity gradients and therefore increased transpiration. However, increases in evapotranspiration as well as decreases in runoff caused by the young forest are constrained by energy and water limitations. Our result of an increase in evapotranspiration due to aerodynamic warming in a shorter forest after wildfires could occur in many parts of the world experiencing forest disturbances.","lang":"eng"}],"date_updated":"2026-08-11T05:51:07Z","month":"01","external_id":{"pmid":["37916642"]},"tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)"},"status":"public","article_type":"original","pmid":1,"intvolume":"        30","user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd","oa":1,"oa_version":"Published Version","quality_controlled":"1","author":[{"full_name":"Meili, Naika","last_name":"Meili","first_name":"Naika"},{"first_name":"Jason","last_name":"Beringer","full_name":"Beringer, Jason"},{"last_name":"Zhao","first_name":"Jiacheng","full_name":"Zhao, Jiacheng"},{"first_name":"Simone","last_name":"Fatichi","full_name":"Fatichi, Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6"}],"_id":"22511","publication_identifier":{"issn":["1354-1013"],"eissn":["1365-2486"]},"publication":"Global Change Biology","date_published":"2024-01-01T00:00:00Z","doi":"10.1111/gcb.16995","language":[{"iso":"eng"}],"extern":"1","article_processing_charge":"No","OA_place":"publisher"},{"publisher":"Wiley","publication_status":"published","year":"2024","corr_author":"1","title":"Unveiling crucial chemical processing parameters influencing the performance of solution-processed inorganic thermoelectric materials","file_date_updated":"2025-01-09T09:12:07Z","type":"journal_article","issue":"25","citation":{"mla":"Fiedler, Christine, et al. “Unveiling Crucial Chemical Processing Parameters Influencing the Performance of Solution-Processed Inorganic Thermoelectric Materials.” <i>Angewandte Chemie International Edition</i>, vol. 63, no. 25, e202402628, Wiley, 2024, doi:<a href=\"https://doi.org/10.1002/anie.202402628\">10.1002/anie.202402628</a>.","chicago":"Fiedler, Christine, Mariano Calcabrini, Yu Liu, and Maria Ibáñez. “Unveiling Crucial Chemical Processing Parameters Influencing the Performance of Solution-Processed Inorganic Thermoelectric Materials.” <i>Angewandte Chemie International Edition</i>. Wiley, 2024. <a href=\"https://doi.org/10.1002/anie.202402628\">https://doi.org/10.1002/anie.202402628</a>.","ista":"Fiedler C, Calcabrini M, Liu Y, Ibáñez M. 2024. Unveiling crucial chemical processing parameters influencing the performance of solution-processed inorganic thermoelectric materials. Angewandte Chemie International Edition. 63(25), e202402628.","apa":"Fiedler, C., Calcabrini, M., Liu, Y., &#38; Ibáñez, M. (2024). Unveiling crucial chemical processing parameters influencing the performance of solution-processed inorganic thermoelectric materials. <i>Angewandte Chemie International Edition</i>. Wiley. <a href=\"https://doi.org/10.1002/anie.202402628\">https://doi.org/10.1002/anie.202402628</a>","short":"C. Fiedler, M. Calcabrini, Y. Liu, M. Ibáñez, Angewandte Chemie International Edition 63 (2024).","ama":"Fiedler C, Calcabrini M, Liu Y, Ibáñez M. Unveiling crucial chemical processing parameters influencing the performance of solution-processed inorganic thermoelectric materials. <i>Angewandte Chemie International Edition</i>. 2024;63(25). doi:<a href=\"https://doi.org/10.1002/anie.202402628\">10.1002/anie.202402628</a>","ieee":"C. Fiedler, M. Calcabrini, Y. Liu, and M. Ibáñez, “Unveiling crucial chemical processing parameters influencing the performance of solution-processed inorganic thermoelectric materials,” <i>Angewandte Chemie International Edition</i>, vol. 63, no. 25. Wiley, 2024."},"OA_type":"hybrid","article_number":"e202402628","volume":63,"date_created":"2024-05-26T22:00:58Z","das_tickbox":"1","ec_funded":1,"scopus_import":"1","day":"17","month":"06","date_updated":"2026-08-11T12:39:15Z","abstract":[{"text":"Production of thermoelectric materials from solution-processed particles involves the synthesis of particles, their purification and densification into pelletized material. Chemical changes that occur during each one of these steps render them performance determining. Particularly the purification steps, bypassed in conventional solid-state synthesis, are the cause for large discrepancies among similar solution-processed materials. In present work, the investigation focuses on a water-based surfactant free solution synthesis of SnSe, a highly relevant thermoelectric material. We show and rationalize that the number of leaching steps, purification solvent, annealing, and annealing atmosphere have significant influence on the Sn : Se ratio and impurity content in the powder. Such compositional changes that are undetectable by conventional characterization techniques lead to distinct consolidated materials with different types and concentration of defects. Additionally, the profound effect on their transport properties is demonstrated. We emphasize that understanding the chemistry and identifying key chemical species and their role throughout the process is paramount for optimizing material performance. Furthermore, we aim to demonstrate the necessity of comprehensive reporting of these steps as a standard practice to ensure material reproducibility.","lang":"eng"}],"external_id":{"pmid":["38623865"],"isi":["001223768400001"]},"intvolume":"        63","pmid":1,"related_material":{"record":[{"relation":"dissertation_contains","status":"public","id":"22626"}]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa":1,"tmp":{"name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","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"},"status":"public","article_type":"original","oa_version":"Published Version","quality_controlled":"1","isi":1,"_id":"17052","author":[{"full_name":"Fiedler, Christine","last_name":"Fiedler","first_name":"Christine","id":"bd3fceba-dc74-11ea-a0a7-c17f71817366"},{"first_name":"Mariano","last_name":"Calcabrini","full_name":"Calcabrini, Mariano","orcid":"0000-0003-4566-5877","id":"45D7531A-F248-11E8-B48F-1D18A9856A87"},{"id":"2A70014E-F248-11E8-B48F-1D18A9856A87","last_name":"Liu","first_name":"Yu","orcid":"0000-0001-7313-6740","full_name":"Liu, Yu"},{"id":"43C61214-F248-11E8-B48F-1D18A9856A87","last_name":"Ibáñez","first_name":"Maria","orcid":"0000-0001-5013-2843","full_name":"Ibáñez, Maria"}],"has_accepted_license":"1","ddc":["540"],"publication":"Angewandte Chemie International Edition","publication_identifier":{"eissn":["1521-3773"],"issn":["1433-7851"]},"acknowledged_ssus":[{"_id":"EM-Fac"},{"_id":"NMR"},{"_id":"LifeSc"}],"acknowledgement":"ISTA and the Werner Siemens Foundation financially supported this work. The Scientific Service Units (SSU) of ISTA supported this research through resources provided by the Electron Microscopy Facility (EMF), NMR Facility and the Lab Support Facility (LSF). Dr. Krishnendu Maji at ISTA aided in this work through XRD analysis of the crystal phase of SnSe. Y.L. acknowledges funding from the European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 754411, the National Natural Science Foundation of China (NSFC) (Grants No. 22209034). M.C. received funding from the European Union's Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 665385.","language":[{"iso":"eng"}],"date_published":"2024-06-17T00:00:00Z","department":[{"_id":"MaIb"}],"doi":"10.1002/anie.202402628","article_processing_charge":"Yes (via OA deal)","OA_place":"publisher","file":[{"file_name":"2024_AngewChemieIntern_Fiedler.pdf","success":1,"relation":"main_file","date_updated":"2025-01-09T09:12:07Z","file_size":16347226,"date_created":"2025-01-09T09:12:07Z","access_level":"open_access","creator":"dernst","checksum":"1572a0f4d2df55751761efeb2d11c7fc","file_id":"18797","content_type":"application/pdf"}],"project":[{"grant_number":"754411","call_identifier":"H2020","name":"ISTplus - Postdoctoral Fellowships","_id":"260C2330-B435-11E9-9278-68D0E5697425"},{"call_identifier":"H2020","grant_number":"665385","name":"International IST Doctoral Program","_id":"2564DBCA-B435-11E9-9278-68D0E5697425"},{"_id":"9B8F7476-BA93-11EA-9121-9846C619BF3A","name":"HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of Semiconductors for Waste Heat Recovery"}]},{"file":[{"access_level":"open_access","date_created":"2025-02-17T15:08:55Z","creator":"dernst","file_id":"19047","checksum":"ddb41f1ce2333484ab5cd109ac2941c0","content_type":"application/pdf","file_size":1371995,"date_updated":"2025-02-17T15:08:55Z","relation":"main_file","success":1,"file_name":"2024_JoVE_Fiedler.pdf"}],"project":[{"_id":"9B8F7476-BA93-11EA-9121-9846C619BF3A","name":"HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of Semiconductors for Waste Heat Recovery"}],"OA_place":"publisher","article_processing_charge":"Yes (in subscription journal)","acknowledgement":"The Scientific Service Units (SSU) of ISTA supported this research through resources provided by the Electron Microscopy Facility (EMF) and the Lab Support Facility (LSF). This work was financially supported by the Institute of Science and Technology Austria and the Werner Siemens Foundation.","language":[{"iso":"eng"}],"doi":"10.3791/66278","date_published":"2024-05-01T00:00:00Z","department":[{"_id":"MaIb"}],"acknowledged_ssus":[{"_id":"EM-Fac"},{"_id":"LifeSc"}],"publication_identifier":{"issn":["1940-087X"]},"ddc":["530"],"publication":"Journal of Visualized Experiments","_id":"17124","isi":1,"has_accepted_license":"1","author":[{"last_name":"Fiedler","first_name":"Christine","full_name":"Fiedler, Christine","id":"bd3fceba-dc74-11ea-a0a7-c17f71817366"},{"id":"2A70014E-F248-11E8-B48F-1D18A9856A87","first_name":"Yu","last_name":"Liu","orcid":"0000-0001-7313-6740","full_name":"Liu, Yu"},{"id":"43C61214-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0001-5013-2843","full_name":"Ibáñez, Maria","first_name":"Maria","last_name":"Ibáñez"}],"quality_controlled":"1","oa_version":"Published Version","related_material":{"record":[{"id":"22626","status":"public","relation":"dissertation_contains"}]},"license":"https://creativecommons.org/licenses/by-nc-nd/3.0/","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","oa":1,"intvolume":"      2024","pmid":1,"article_type":"original","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/3.0/legalcode","name":"Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0)","image":"/images/cc_by_nc_nd.png","short":"CC BY-NC-ND (3.0)"},"status":"public","external_id":{"isi":["001281657200005"],"pmid":["38829127"]},"month":"05","date_updated":"2026-08-11T12:39:14Z","abstract":[{"lang":"eng","text":"In recent years, solution processes have gained considerable traction as a cost-effective and scalable method to produce high-performance thermoelectric materials. The process entails a series of critical steps: synthesis, purification, thermal treatments, and consolidation, each playing a pivotal role in determining performance, stability, and reproducibility. We have noticed a need for more comprehensive details for each of the described steps in most published works. Recognizing the significance of detailed synthetic protocols, we describe here the approach used to synthesize and characterize one of the highest-performing polycrystalline p-type SnSe. In particular, we report the synthesis of SnSe particles in water and the subsequent surface treatment with CdSe molecular complexes that yields CdSe-SnSe nanocomposites upon consolidation. Moreover, the surface treatment inhibits grain growth through Zenner pinning of secondary phase CdSe nanoparticles and enhances defect formation at different length scales. The enhanced complexity in the CdSe-SnSe nanocomposite microstructure with respect to SnSe promotes phonon scattering and thereby significantly reduces the thermal conductivity. Such surface engineering provides opportunities in solution processing for introducing and controlling defects, making it possible to optimize the transport properties and attain a high thermoelectric figure of merit."}],"day":"01","scopus_import":"1","APC_amount":"4394,84 EUR","date_created":"2024-06-09T22:01:02Z","volume":2024,"citation":{"ieee":"C. Fiedler, Y. Liu, and M. Ibáñez, “Solution-processed, surface-engineered, polycrystalline CdSe-SnSe exhibiting low thermal conductivity,” <i>Journal of Visualized Experiments</i>, vol. 2024, no. 207. MyJove Corporation, 2024.","ama":"Fiedler C, Liu Y, Ibáñez M. Solution-processed, surface-engineered, polycrystalline CdSe-SnSe exhibiting low thermal conductivity. <i>Journal of Visualized Experiments</i>. 2024;2024(207). doi:<a href=\"https://doi.org/10.3791/66278\">10.3791/66278</a>","short":"C. Fiedler, Y. Liu, M. Ibáñez, Journal of Visualized Experiments 2024 (2024).","apa":"Fiedler, C., Liu, Y., &#38; Ibáñez, M. (2024). Solution-processed, surface-engineered, polycrystalline CdSe-SnSe exhibiting low thermal conductivity. <i>Journal of Visualized Experiments</i>. MyJove Corporation. <a href=\"https://doi.org/10.3791/66278\">https://doi.org/10.3791/66278</a>","ista":"Fiedler C, Liu Y, Ibáñez M. 2024. Solution-processed, surface-engineered, polycrystalline CdSe-SnSe exhibiting low thermal conductivity. Journal of Visualized Experiments. 2024(207), e66278.","chicago":"Fiedler, Christine, Yu Liu, and Maria Ibáñez. “Solution-Processed, Surface-Engineered, Polycrystalline CdSe-SnSe Exhibiting Low Thermal Conductivity.” <i>Journal of Visualized Experiments</i>. MyJove Corporation, 2024. <a href=\"https://doi.org/10.3791/66278\">https://doi.org/10.3791/66278</a>.","mla":"Fiedler, Christine, et al. “Solution-Processed, Surface-Engineered, Polycrystalline CdSe-SnSe Exhibiting Low Thermal Conductivity.” <i>Journal of Visualized Experiments</i>, vol. 2024, no. 207, e66278, MyJove Corporation, 2024, doi:<a href=\"https://doi.org/10.3791/66278\">10.3791/66278</a>."},"article_number":"e66278","OA_type":"hybrid","issue":"207","type":"journal_article","title":"Solution-processed, surface-engineered, polycrystalline CdSe-SnSe exhibiting low thermal conductivity","file_date_updated":"2025-02-17T15:08:55Z","corr_author":"1","year":"2024","publisher":"MyJove Corporation","publication_status":"published"},{"publication_status":"published","publisher":"Taylor & Francis","year":"2024","page":"703-727","title":"Land surface modeling informed by earth observation data: Toward understanding blue–green–white water fluxes in High Mountain Asia","file_date_updated":"2024-07-29T11:34:54Z","type":"journal_article","issue":"3","citation":{"apa":"Buri, P., Fatichi, S., Shaw, T., Fyffe, C. L., Miles, E. S., McCarthy, M., … Pellicciotti, F. (2024). Land surface modeling informed by earth observation data: Toward understanding blue–green–white water fluxes in High Mountain Asia. <i>Geo-Spatial Information Science</i>. Taylor &#38; Francis. <a href=\"https://doi.org/10.1080/10095020.2024.2330546\">https://doi.org/10.1080/10095020.2024.2330546</a>","ista":"Buri P, Fatichi S, Shaw T, Fyffe CL, Miles ES, McCarthy M, Kneib M, Ren S, Jouberton A, Fugger S, Jia L, Zhang J, Shen C, Zheng C, Menenti M, Pellicciotti F. 2024. Land surface modeling informed by earth observation data: Toward understanding blue–green–white water fluxes in High Mountain Asia. Geo-Spatial Information Science. 27(3), 703–727.","short":"P. Buri, S. Fatichi, T. Shaw, C.L. Fyffe, E.S. Miles, M. McCarthy, M. Kneib, S. Ren, A. Jouberton, S. Fugger, L. Jia, J. Zhang, C. Shen, C. Zheng, M. Menenti, F. Pellicciotti, Geo-Spatial Information Science 27 (2024) 703–727.","ama":"Buri P, Fatichi S, Shaw T, et al. Land surface modeling informed by earth observation data: Toward understanding blue–green–white water fluxes in High Mountain Asia. <i>Geo-Spatial Information Science</i>. 2024;27(3):703-727. doi:<a href=\"https://doi.org/10.1080/10095020.2024.2330546\">10.1080/10095020.2024.2330546</a>","mla":"Buri, Pascal, et al. “Land Surface Modeling Informed by Earth Observation Data: Toward Understanding Blue–Green–White Water Fluxes in High Mountain Asia.” <i>Geo-Spatial Information Science</i>, vol. 27, no. 3, Taylor &#38; Francis, 2024, pp. 703–27, doi:<a href=\"https://doi.org/10.1080/10095020.2024.2330546\">10.1080/10095020.2024.2330546</a>.","chicago":"Buri, Pascal, Simone Fatichi, Thomas Shaw, Catriona Louise Fyffe, Evan S. Miles, Michael McCarthy, Marin Kneib, et al. “Land Surface Modeling Informed by Earth Observation Data: Toward Understanding Blue–Green–White Water Fluxes in High Mountain Asia.” <i>Geo-Spatial Information Science</i>. Taylor &#38; Francis, 2024. <a href=\"https://doi.org/10.1080/10095020.2024.2330546\">https://doi.org/10.1080/10095020.2024.2330546</a>.","ieee":"P. Buri <i>et al.</i>, “Land surface modeling informed by earth observation data: Toward understanding blue–green–white water fluxes in High Mountain Asia,” <i>Geo-Spatial Information Science</i>, vol. 27, no. 3. Taylor &#38; Francis, pp. 703–727, 2024."},"volume":27,"date_created":"2024-04-07T22:00:56Z","scopus_import":"1","day":"22","date_updated":"2026-08-12T05:38:30Z","abstract":[{"lang":"eng","text":"Mountains are important suppliers of freshwater to downstream areas, affecting large populations in particular in High Mountain Asia (HMA). Yet, the propagation of water from HMA headwaters to downstream areas is not fully understood, as interactions in the mountain water cycle between the cryo-, hydro- and biosphere remain elusive. We review the definition of blue and green water fluxes as liquid water that contributes to runoff at the outlet of the selected domain (blue) and water lost to the atmosphere through vapor fluxes, that is evaporation from water, ground, and interception plus transpiration (green) and propose to add the term white water to account for the (often neglected) evaporation and sublimation from snow and ice. We provide an assessment of models that can simulate the cryo-hydro-biosphere continuum and the interactions between spheres in high mountain catchments, going beyond disciplinary separations. Land surface models are uniquely able to account for such complexity, since they solve the coupled fluxes of water, energy, and carbon between the land surface and atmosphere. Due to the mechanistic nature of such models, specific variables can be compared systematically to independent remote sensing observations – providing vital insights into model accuracy and enabling the understanding of the complex watersheds of HMA. We discuss recent developments in spaceborne earth observation products that have the potential to support catchment modeling in high mountain regions. We then present a pilot study application of the mechanistic land surface model Tethys & Chloris to a glacierized watershed in the Nepalese Himalayas and discuss the use of high-resolution earth observation data to constrain the meteorological forcing uncertainty and validate model results. We use these insights to highlight the remaining challenges and future opportunities that remote sensing data presents for land surface modeling in HMA."}],"month":"03","external_id":{"isi":["001189470100001"]},"status":"public","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","short":"CC BY (4.0)"},"article_type":"original","intvolume":"        27","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa":1,"oa_version":"Published Version","quality_controlled":"1","author":[{"full_name":"Buri, Pascal","first_name":"Pascal","last_name":"Buri"},{"first_name":"Simone","last_name":"Fatichi","full_name":"Fatichi, Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6"},{"id":"3caa3f91-1f03-11ee-96ce-e0e553054d6e","orcid":"0000-0001-7640-6152","full_name":"Shaw, Thomas","last_name":"Shaw","first_name":"Thomas"},{"id":"001b0422-8d15-11ed-bc51-cab6c037a228","full_name":"Fyffe, Catriona Louise","last_name":"Fyffe","first_name":"Catriona Louise"},{"full_name":"Miles, Evan S.","first_name":"Evan S.","last_name":"Miles"},{"full_name":"Mccarthy, Michael","first_name":"Michael","last_name":"Mccarthy","id":"22a2674a-61ce-11ee-94b5-d18813baf16f"},{"last_name":"Kneib","first_name":"Marin","full_name":"Kneib, Marin"},{"full_name":"Ren, Shaoting","last_name":"Ren","first_name":"Shaoting"},{"full_name":"Jouberton, Achille","last_name":"Jouberton","first_name":"Achille"},{"first_name":"Stefan","last_name":"Fugger","full_name":"Fugger, Stefan"},{"last_name":"Jia","first_name":"Li","full_name":"Jia, Li"},{"full_name":"Zhang, Jing","first_name":"Jing","last_name":"Zhang"},{"last_name":"Shen","first_name":"Cong","full_name":"Shen, Cong"},{"full_name":"Zheng, Chaolei","first_name":"Chaolei","last_name":"Zheng"},{"last_name":"Menenti","first_name":"Massimo","full_name":"Menenti, Massimo"},{"id":"b28f055a-81ea-11ed-b70c-a9fe7f7b0e70","last_name":"Pellicciotti","first_name":"Francesca","orcid":"0000-0002-5554-8087","full_name":"Pellicciotti, Francesca"}],"has_accepted_license":"1","isi":1,"_id":"15298","publication_identifier":{"issn":["1009-5020"]},"ddc":["550"],"publication":"Geo-Spatial Information Science","department":[{"_id":"FrPe"}],"date_published":"2024-03-22T00:00:00Z","doi":"10.1080/10095020.2024.2330546","acknowledgement":"This work was supported by the ESA and NRSCC Dragon 5 cooperation project “Cryosphere-hydrosphere interactions of the Asian water towers: using remote sensing to drive hyper-resolution ecohydrological modelling” [Grant no. 59199]. PB and FP acknowledge funding from the SNSF (High-elevation precipitation in High Mountain Asia, HOPE)) [Grant no. 183633]. ESM, MK, SFu and FP acknowledge funding from the ERC under the European Union’s Horizon 2020 research and innovation program (Rapid mass losses of debris-covered glaciers in High Mountain Asia, RAVEN) [Grant no. 772751]. LJ, CZ and MMe acknowledge the Second Tibetan Plateau Scientific Expedition and Research Program (STEP) [grant no. 2019QZKK010308, no. 2019QZKK0206], the National Natural Science Foundation of China projects (Grant no. 42171039, no. 91737205), the Chinese Academy of Sciences President’s International Fellowship Initiative [Grant no. 2020VTA0001], and the MOST High-Level Foreign Expert Program [Grant no. G2022055010L].","language":[{"iso":"eng"}],"article_processing_charge":"Yes","file":[{"file_name":"2024_GeoSpatialInfo_Buri.pdf","success":1,"file_size":15678450,"date_updated":"2024-07-29T11:34:54Z","relation":"main_file","creator":"dernst","date_created":"2024-07-29T11:34:54Z","access_level":"open_access","content_type":"application/pdf","checksum":"afbfc4e9f1bf2a00711efc30ad667c40","file_id":"17342"}]},{"corr_author":"1","page":"3287-3301","year":"2024","publisher":"AIMS","publication_status":"published","issue":"11","type":"journal_article","title":"Examples of projective billiards with open sets of periodic orbits","date_created":"2024-07-14T22:01:10Z","volume":44,"main_file_link":[{"open_access":"1","url":"https://doi.org/10.3934/dcds.2024059"}],"citation":{"ama":"Fiorebe C. Examples of projective billiards with open sets of periodic orbits. <i>Discrete and Continuous Dynamical Systems- Series A</i>. 2024;44(11):3287-3301. doi:<a href=\"https://doi.org/10.3934/dcds.2024059\">10.3934/dcds.2024059</a>","short":"C. Fiorebe, Discrete and Continuous Dynamical Systems- Series A 44 (2024) 3287–3301.","apa":"Fiorebe, C. (2024). Examples of projective billiards with open sets of periodic orbits. <i>Discrete and Continuous Dynamical Systems- Series A</i>. AIMS. <a href=\"https://doi.org/10.3934/dcds.2024059\">https://doi.org/10.3934/dcds.2024059</a>","ista":"Fiorebe C. 2024. Examples of projective billiards with open sets of periodic orbits. Discrete and Continuous Dynamical Systems- Series A. 44(11), 3287–3301.","chicago":"Fiorebe, Corentin. “Examples of Projective Billiards with Open Sets of Periodic Orbits.” <i>Discrete and Continuous Dynamical Systems- Series A</i>. AIMS, 2024. <a href=\"https://doi.org/10.3934/dcds.2024059\">https://doi.org/10.3934/dcds.2024059</a>.","mla":"Fiorebe, Corentin. “Examples of Projective Billiards with Open Sets of Periodic Orbits.” <i>Discrete and Continuous Dynamical Systems- Series A</i>, vol. 44, no. 11, AIMS, 2024, pp. 3287–301, doi:<a href=\"https://doi.org/10.3934/dcds.2024059\">10.3934/dcds.2024059</a>.","ieee":"C. Fiorebe, “Examples of projective billiards with open sets of periodic orbits,” <i>Discrete and Continuous Dynamical Systems- Series A</i>, vol. 44, no. 11. AIMS, pp. 3287–3301, 2024."},"OA_type":"free access","day":"01","scopus_import":"1","external_id":{"isi":["001230091000001"]},"month":"11","date_updated":"2026-08-12T06:19:26Z","abstract":[{"text":"In the class of projective billiards, which contains the usual billiards, we exhibit counter-examples to Ivrii's conjecture, which states that in any planar billiard with smooth boundary the set of periodic orbits has zero measure. The counter-examples are polygons admitting a 2-parameters family of n-periodic orbits, with n being either 3 or any even integer greater than 4.","lang":"eng"}],"quality_controlled":"1","oa_version":"Published Version","oa":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","intvolume":"        44","article_type":"original","status":"public","publication":"Discrete and Continuous Dynamical Systems- Series A","publication_identifier":{"issn":["1078-0947"],"eissn":["1553-5231"]},"ddc":["500"],"_id":"17231","isi":1,"author":[{"id":"06619f18-9070-11eb-847d-d1ee780bd88b","first_name":"Corentin","last_name":"Fiorebe","full_name":"Fiorebe, Corentin"}],"article_processing_charge":"No","language":[{"iso":"eng"}],"doi":"10.3934/dcds.2024059","department":[{"_id":"VaKa"}],"date_published":"2024-11-01T00:00:00Z"}]