[{"project":[{"call_identifier":"H2020","_id":"62796744-2b32-11ec-9570-940b20777f1d","name":"Random matrices beyond Wigner-Dyson-Mehta","grant_number":"101020331"}],"OA_place":"repository","date_updated":"2026-07-29T13:18:16Z","arxiv":1,"ec_funded":1,"citation":{"chicago":"Henheik, Sven Joscha, Bipul Poudyal, and Roderich Tumulka. “How a Space-Time Singularity Helps Remove the Ultraviolet Divergence Problem.” <i>ArXiv</i>, n.d. <a href=\"https://doi.org/10.48550/arXiv.2409.00677\">https://doi.org/10.48550/arXiv.2409.00677</a>.","short":"S.J. Henheik, B. Poudyal, R. Tumulka, ArXiv (n.d.).","mla":"Henheik, Sven Joscha, et al. “How a Space-Time Singularity Helps Remove the Ultraviolet Divergence Problem.” <i>ArXiv</i>, doi:<a href=\"https://doi.org/10.48550/arXiv.2409.00677\">10.48550/arXiv.2409.00677</a>.","ama":"Henheik SJ, Poudyal B, Tumulka R. How a space-time singularity helps remove the ultraviolet divergence problem. <i>arXiv</i>. doi:<a href=\"https://doi.org/10.48550/arXiv.2409.00677\">10.48550/arXiv.2409.00677</a>","ista":"Henheik SJ, Poudyal B, Tumulka R. How a space-time singularity helps remove the ultraviolet divergence problem. arXiv, <a href=\"https://doi.org/10.48550/arXiv.2409.00677\">10.48550/arXiv.2409.00677</a>.","ieee":"S. J. Henheik, B. Poudyal, and R. Tumulka, “How a space-time singularity helps remove the ultraviolet divergence problem,” <i>arXiv</i>. .","apa":"Henheik, S. J., Poudyal, B., &#38; Tumulka, R. (n.d.). How a space-time singularity helps remove the ultraviolet divergence problem. <i>arXiv</i>. <a href=\"https://doi.org/10.48550/arXiv.2409.00677\">https://doi.org/10.48550/arXiv.2409.00677</a>"},"language":[{"iso":"eng"}],"oa_version":"Preprint","date_created":"2025-04-11T12:07:25Z","publication":"arXiv","corr_author":"1","type":"preprint","main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2409.00677"}],"abstract":[{"lang":"eng","text":"Particle creation terms in quantum Hamiltonians are usually ultraviolet\r\ndivergent and thus mathematically ill defined. A rather novel way of solving\r\nthis problem is based on imposing so-called interior-boundary conditions on the\r\nwave function. Previous papers showed that this approach works in the\r\nnon-relativistic regime, but particle creation is mostly relevant in the\r\nrelativistic case after all. In flat relativistic space-time (that is,\r\nneglecting gravity), the approach was previously found to work only for certain\r\nsomewhat artificial cases. Here, as a way of taking gravity into account, we\r\nconsider curved space-time, specifically the super-critical\r\nReissner-Nordstr\\\"om space-time, which features a naked timelike singularity.\r\nWe find that the interior-boundary approach works fully in this setting; in\r\nparticular, we prove rigorously the existence of well-defined, self-adjoint\r\nHamiltonians with particle creation at the singularity, based on\r\ninterior-boundary conditions. We also non-rigorously analyze the asymptotic\r\nbehavior of the Bohmian trajectories and construct the corresponding Bohm-Bell\r\nprocess of particle creation, motion, and annihilation. The upshot is that in\r\nquantum physics, a naked space-time singularity need not lead to a breakdown of\r\nphysical laws, but on the contrary allows for boundary conditions governing\r\nwhat comes out of the singularity and thereby removing the ultraviolet\r\ndivergence."}],"status":"public","external_id":{"arxiv":["2409.00677"]},"related_material":{"record":[{"relation":"dissertation_contains","status":"public","id":"19540"}]},"month":"02","year":"2025","publication_status":"draft","author":[{"id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","full_name":"Henheik, Sven Joscha","last_name":"Henheik","first_name":"Sven Joscha","orcid":"0000-0003-1106-327X"},{"last_name":"Poudyal","first_name":"Bipul","full_name":"Poudyal, Bipul"},{"first_name":"Roderich","last_name":"Tumulka","full_name":"Tumulka, Roderich"}],"acknowledgement":"JH gratefully acknowledges partial financial support by the ERC Advanced\r\nGrant “RMTBeyond” No. 101020331.","doi":"10.48550/arXiv.2409.00677","date_published":"2025-02-28T00:00:00Z","_id":"19552","day":"28","department":[{"_id":"LaEr"}],"user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","oa":1,"title":"How a space-time singularity helps remove the ultraviolet divergence problem","article_processing_charge":"No"},{"extern":"1","doi":"10.1016/s2542-5196(25)00022-1","publisher":"Elsevier","das_tickbox":"1","_id":"22450","date_published":"2025-03-01T00:00:00Z","quality_controlled":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa":1,"title":"Residential tree canopy configuration and mortality in 6 million Swiss adults: A longitudinal study","day":"01","article_processing_charge":"No","publication_identifier":{"eissn":["2542-5196"]},"tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"intvolume":"         9","OA_place":"publisher","date_updated":"2026-07-30T11:57:46Z","ddc":["550"],"OA_type":"gold","date_created":"2026-07-27T12:30:23Z","publication":"The Lancet Planetary Health","oa_version":"Published Version","scopus_import":"1","main_file_link":[{"url":"https://doi.org/10.1016/S2542-5196(25)00022-1","open_access":"1"}],"type":"journal_article","abstract":[{"lang":"eng","text":"Background: Residential exposure to trees has been associated with reduced mortality risks. We hypothesise that in addition to tree canopy cover, tree canopy configuration also plays a role in exposure–mortality relationships. As there is limited evidence on this hypothesis, especially longitudinal evidence, we performed a nationwide study to investigate the residential tree canopy configuration–mortality associations in the Swiss population.\r\nMethods: In this longitudinal study, the tree canopy cover and configuration metrics within 500 m of individuals’ residences were quantified using high-resolution tree canopy data (1 × 1 m) from 2010 to 2019. We developed single-exposure and multi-exposure time-varying Cox regression models to estimate the associations between the different exposure metrics and natural-cause and cause-specific mortality in Swiss adults (aged from 20 years to 90 years). Mortality and census data were taken from the Swiss National Cohort (SNC). We estimated the hazard ratios (HRs) and corresponding 95% CIs per IQR increase in the metrics adjusting for personal sociodemographic and contextual covariates. We also explored the effect modification by tree canopy cover, PM10, air temperature, urbanisation level, age, sex, and area-based local socioeconomic position.\r\nFindings: Our analyses included 6 215 073 individuals from the SNC between 2010 and 2019. In the fully adjusted single-exposure models, we observed protective associations between natural-cause mortality risk and tree canopy cover (IQR 12·4%, HR 0·979 [95% CI 0·975–0·983]) and configuration metrics describing the aggregation (6·3%, 0·831 [0·823–0·840]), and connectedness (2·9%, 0·946 [0·938–0·953]); and detrimental associations with two metrics describing the fragmentation (211 patches per 100 ha, 1·073 [1·066–1·080]) and shape complexity (1·9, 1·094 [1·089–1·100]) of patches. The associations were generally preserved with other common causes of death. According to the multi-exposure models, the HR (95% CI) for the combination of one IQR decrease in aggregation and one IQR increase in fragmentation and shape complexity was 1·366 (1·343–1·390). Analyses on modification effects suggested a stronger association in people living in areas with a higher level of tree canopy cover, PM10 concentration, air temperature, and urbanisation level.\r\nInterpretation: Aggregated, connected, and less fragmented forested greenspaces might offer stronger health benefits than isolated, fragmented ones, but are difficult to implement in cities. Our study provided valuable insights into optimising forested greenspaces and highlighted future directions for the planning and management of urban forests towards healthy and green cities."}],"status":"public","has_accepted_license":"1","citation":{"short":"D. Chi, G. Manoli, B. Lin, R. Aerts, J. Yang, A. Hahs, D. Richards, N. Meili, Y. Zhu, Y. Qiu, J. Wang, P. Burlando, S. Fatichi, P.Y. Tan, The Lancet Planetary Health 9 (2025) e186–e195.","mla":"Chi, Dengkai, et al. “Residential Tree Canopy Configuration and Mortality in 6 Million Swiss Adults: A Longitudinal Study.” <i>The Lancet Planetary Health</i>, vol. 9, no. 3, Elsevier, 2025, pp. e186–95, doi:<a href=\"https://doi.org/10.1016/s2542-5196(25)00022-1\">10.1016/s2542-5196(25)00022-1</a>.","ista":"Chi D, Manoli G, Lin B, Aerts R, Yang J, Hahs A, Richards D, Meili N, Zhu Y, Qiu Y, Wang J, Burlando P, Fatichi S, Tan PY. 2025. Residential tree canopy configuration and mortality in 6 million Swiss adults: A longitudinal study. The Lancet Planetary Health. 9(3), e186–e195.","ama":"Chi D, Manoli G, Lin B, et al. Residential tree canopy configuration and mortality in 6 million Swiss adults: A longitudinal study. <i>The Lancet Planetary Health</i>. 2025;9(3):e186-e195. doi:<a href=\"https://doi.org/10.1016/s2542-5196(25)00022-1\">10.1016/s2542-5196(25)00022-1</a>","ieee":"D. Chi <i>et al.</i>, “Residential tree canopy configuration and mortality in 6 million Swiss adults: A longitudinal study,” <i>The Lancet Planetary Health</i>, vol. 9, no. 3. Elsevier, pp. e186–e195, 2025.","apa":"Chi, D., Manoli, G., Lin, B., Aerts, R., Yang, J., Hahs, A., … Tan, P. Y. (2025). Residential tree canopy configuration and mortality in 6 million Swiss adults: A longitudinal study. <i>The Lancet Planetary Health</i>. Elsevier. <a href=\"https://doi.org/10.1016/s2542-5196(25)00022-1\">https://doi.org/10.1016/s2542-5196(25)00022-1</a>","chicago":"Chi, Dengkai, Gabriele Manoli, Brenda Lin, Raf Aerts, Jun Yang, Amy Hahs, Daniel Richards, et al. “Residential Tree Canopy Configuration and Mortality in 6 Million Swiss Adults: A Longitudinal Study.” <i>The Lancet Planetary Health</i>. Elsevier, 2025. <a href=\"https://doi.org/10.1016/s2542-5196(25)00022-1\">https://doi.org/10.1016/s2542-5196(25)00022-1</a>."},"article_type":"original","language":[{"iso":"eng"}],"year":"2025","publication_status":"published","issue":"3","volume":9,"month":"03","author":[{"full_name":"Chi, Dengkai","last_name":"Chi","first_name":"Dengkai"},{"full_name":"Manoli, Gabriele","last_name":"Manoli","first_name":"Gabriele"},{"full_name":"Lin, Brenda","last_name":"Lin","first_name":"Brenda"},{"full_name":"Aerts, Raf","first_name":"Raf","last_name":"Aerts"},{"full_name":"Yang, Jun","last_name":"Yang","first_name":"Jun"},{"full_name":"Hahs, Amy","first_name":"Amy","last_name":"Hahs"},{"first_name":"Daniel","last_name":"Richards","full_name":"Richards, Daniel"},{"last_name":"Meili","first_name":"Naika","full_name":"Meili, Naika"},{"full_name":"Zhu, Yue","first_name":"Yue","last_name":"Zhu"},{"full_name":"Qiu, Yeshan","last_name":"Qiu","first_name":"Yeshan"},{"full_name":"Wang, Jing","first_name":"Jing","last_name":"Wang"},{"full_name":"Burlando, Paolo","last_name":"Burlando","first_name":"Paolo"},{"last_name":"Fatichi","first_name":"Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","full_name":"Fatichi, Simone"},{"full_name":"Tan, Puay Yok","first_name":"Puay Yok","last_name":"Tan"}],"page":"e186-e195"},{"oa":1,"title":"Improving pluvial flood simulations with a multi-source digital elevation model super-resolution method","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","day":"08","publication_identifier":{"eissn":["1684-9981"],"issn":["1561-8633"]},"PlanS_conform":"1","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"article_processing_charge":"No","extern":"1","publisher":"Copernicus Publications","doi":"10.5194/nhess-25-2271-2025","das_tickbox":"1","date_published":"2025-07-08T00:00:00Z","_id":"22469","quality_controlled":"1","publication_status":"published","year":"2025","month":"07","issue":"7","volume":25,"author":[{"last_name":"Zhu","first_name":"Yue","full_name":"Zhu, Yue"},{"last_name":"Burlando","first_name":"Paolo","full_name":"Burlando, Paolo"},{"full_name":"Tan, Puay Yok","last_name":"Tan","first_name":"Puay Yok"},{"last_name":"Geiß","first_name":"Christian","full_name":"Geiß, Christian"},{"last_name":"Fatichi","first_name":"Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","full_name":"Fatichi, Simone"}],"page":"2271-2286","date_updated":"2026-07-30T11:49:35Z","ddc":["550"],"OA_place":"publisher","intvolume":"        25","OA_type":"gold","abstract":[{"lang":"eng","text":"Accurate flood simulation remains a significant challenge in many flood-prone regions, particularly in developing countries and urban areas, where the availability of high-resolution topographic data is especially limited. While publicly available digital elevation model (DEM) datasets are increasingly accessible, their spatial resolution is often insufficient for reflecting fine-scaled elevation details, which hinders the ability to simulate pluvial floods in built environments. To address this issue, we implemented a deep-learning-based method, which efficiently enhances the spatial resolution of DEM data, and quantified the effect of the improved DEM on flood simulation. The method employs a tailored multi-source input module, enabling it to effectively integrate and learn from diverse data sources. By utilising publicly accessible global datasets, such as low-resolution DEM datasets (i.e. 30 m Shuttle Radar Topography Mission, SRTM) in conjunction with high-resolution multispectral imagery (e.g. Sentinel-2A), our approach allows us to produce a super-resolution DEM, which exhibits superior performance compared to conventional methods in reconstructing 10 m DEM data based on 30 m DEM data and 10 m multispectral satellite images. We evaluated the performance of the super-resolution DEM in flood simulations. Compared to conventional methods (e.g. bicubic interpolation), the simulation results demonstrated that our approach significantly improved the accuracy of flood simulations, with a reduction in the mean absolute error of floodwater depth of about 13.1 % and an increase in the intersection over union (IoU) for inundation area predictions of about 46 %. Accordingly, this study underscores the practical value of machine learning techniques that leverage publicly available global datasets to generate DEMs that allow for the enhancement of flood simulations."}],"has_accepted_license":"1","status":"public","date_created":"2026-07-27T12:30:23Z","oa_version":"Published Version","publication":"Natural Hazards and Earth System Sciences","scopus_import":"1","main_file_link":[{"url":"https://doi.org/10.5194/nhess-25-2271-2025","open_access":"1"}],"type":"journal_article","citation":{"short":"Y. Zhu, P. Burlando, P.Y. Tan, C. Geiß, S. Fatichi, Natural Hazards and Earth System Sciences 25 (2025) 2271–2286.","mla":"Zhu, Yue, et al. “Improving Pluvial Flood Simulations with a Multi-Source Digital Elevation Model Super-Resolution Method.” <i>Natural Hazards and Earth System Sciences</i>, vol. 25, no. 7, Copernicus Publications, 2025, pp. 2271–86, doi:<a href=\"https://doi.org/10.5194/nhess-25-2271-2025\">10.5194/nhess-25-2271-2025</a>.","ama":"Zhu Y, Burlando P, Tan PY, Geiß C, Fatichi S. Improving pluvial flood simulations with a multi-source digital elevation model super-resolution method. <i>Natural Hazards and Earth System Sciences</i>. 2025;25(7):2271-2286. doi:<a href=\"https://doi.org/10.5194/nhess-25-2271-2025\">10.5194/nhess-25-2271-2025</a>","ista":"Zhu Y, Burlando P, Tan PY, Geiß C, Fatichi S. 2025. Improving pluvial flood simulations with a multi-source digital elevation model super-resolution method. Natural Hazards and Earth System Sciences. 25(7), 2271–2286.","ieee":"Y. Zhu, P. Burlando, P. Y. Tan, C. Geiß, and S. Fatichi, “Improving pluvial flood simulations with a multi-source digital elevation model super-resolution method,” <i>Natural Hazards and Earth System Sciences</i>, vol. 25, no. 7. Copernicus Publications, pp. 2271–2286, 2025.","apa":"Zhu, Y., Burlando, P., Tan, P. Y., Geiß, C., &#38; Fatichi, S. (2025). Improving pluvial flood simulations with a multi-source digital elevation model super-resolution method. <i>Natural Hazards and Earth System Sciences</i>. Copernicus Publications. <a href=\"https://doi.org/10.5194/nhess-25-2271-2025\">https://doi.org/10.5194/nhess-25-2271-2025</a>","chicago":"Zhu, Yue, Paolo Burlando, Puay Yok Tan, Christian Geiß, and Simone Fatichi. “Improving Pluvial Flood Simulations with a Multi-Source Digital Elevation Model Super-Resolution Method.” <i>Natural Hazards and Earth System Sciences</i>. Copernicus Publications, 2025. <a href=\"https://doi.org/10.5194/nhess-25-2271-2025\">https://doi.org/10.5194/nhess-25-2271-2025</a>."},"DOAJ_listed":"1","article_type":"original","language":[{"iso":"eng"}]},{"day":"15","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa":1,"title":"Future glacier retreat and forest expansion in the Swiss Alps provide limited benefits for carbon sinks","article_processing_charge":"No","publication_identifier":{"eissn":["1873-2240"],"issn":["0168-1923"]},"tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"doi":"10.1016/j.agrformet.2025.110682","publisher":"Elsevier","extern":"1","date_published":"2025-09-15T00:00:00Z","_id":"22463","quality_controlled":"1","article_number":"110682","das_tickbox":"1","volume":372,"month":"09","year":"2025","publication_status":"published","author":[{"first_name":"Fuxiao","last_name":"Jiang","full_name":"Jiang, Fuxiao"},{"full_name":"Fatichi, Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","last_name":"Fatichi","first_name":"Simone"},{"last_name":"Losapio","first_name":"Gianalberto","full_name":"Losapio, Gianalberto"},{"last_name":"Peleg","first_name":"Nadav","full_name":"Peleg, Nadav"}],"OA_type":"hybrid","intvolume":"       372","OA_place":"publisher","date_updated":"2026-07-30T11:52:23Z","ddc":["550"],"article_type":"original","citation":{"ieee":"F. Jiang, S. Fatichi, G. Losapio, and N. Peleg, “Future glacier retreat and forest expansion in the Swiss Alps provide limited benefits for carbon sinks,” <i>Agricultural and Forest Meteorology</i>, vol. 372. Elsevier, 2025.","ama":"Jiang F, Fatichi S, Losapio G, Peleg N. Future glacier retreat and forest expansion in the Swiss Alps provide limited benefits for carbon sinks. <i>Agricultural and Forest Meteorology</i>. 2025;372. doi:<a href=\"https://doi.org/10.1016/j.agrformet.2025.110682\">10.1016/j.agrformet.2025.110682</a>","ista":"Jiang F, Fatichi S, Losapio G, Peleg N. 2025. Future glacier retreat and forest expansion in the Swiss Alps provide limited benefits for carbon sinks. Agricultural and Forest Meteorology. 372, 110682.","apa":"Jiang, F., Fatichi, S., Losapio, G., &#38; Peleg, N. (2025). Future glacier retreat and forest expansion in the Swiss Alps provide limited benefits for carbon sinks. <i>Agricultural and Forest Meteorology</i>. Elsevier. <a href=\"https://doi.org/10.1016/j.agrformet.2025.110682\">https://doi.org/10.1016/j.agrformet.2025.110682</a>","short":"F. Jiang, S. Fatichi, G. Losapio, N. Peleg, Agricultural and Forest Meteorology 372 (2025).","mla":"Jiang, Fuxiao, et al. “Future Glacier Retreat and Forest Expansion in the Swiss Alps Provide Limited Benefits for Carbon Sinks.” <i>Agricultural and Forest Meteorology</i>, vol. 372, 110682, Elsevier, 2025, doi:<a href=\"https://doi.org/10.1016/j.agrformet.2025.110682\">10.1016/j.agrformet.2025.110682</a>.","chicago":"Jiang, Fuxiao, Simone Fatichi, Gianalberto Losapio, and Nadav Peleg. “Future Glacier Retreat and Forest Expansion in the Swiss Alps Provide Limited Benefits for Carbon Sinks.” <i>Agricultural and Forest Meteorology</i>. Elsevier, 2025. <a href=\"https://doi.org/10.1016/j.agrformet.2025.110682\">https://doi.org/10.1016/j.agrformet.2025.110682</a>."},"language":[{"iso":"eng"}],"date_created":"2026-07-27T12:30:23Z","publication":"Agricultural and Forest Meteorology","scopus_import":"1","oa_version":"Published Version","main_file_link":[{"url":"https://doi.org/10.1016/j.agrformet.2025.110682","open_access":"1"}],"type":"journal_article","abstract":[{"lang":"eng","text":"Glacier retreat as a consequence of climate change creates new ice-free terrain and soil development that prompt plant colonization and ecological succession. These processes impact terrestrial ecosystems with profound ecological and societal consequences. However, quantification of how the carbon cycle evolves in deglaciated areas in response to these processes remains limited. We examined the impacts of forest expansion and soil development on the carbon cycle under climate change in a deglaciated area in the Swiss Alps. Using the mechanistic ecohydrological T&C model, we computed the changes in vegetation, soil, and carbon from 1981 to 2099 under climate change, revealing complex carbon cycle responses in deglaciating ecosystems. Vegetation growth, soil organic matter, and plant nutrient uptake are projected to increase by mid-century and then stabilize, indicating that plant growth is relatively limited by nutrient availability. The amount of carbon stored in plant biomass will increase toward the end of the century at a faster rate than that of carbon stored in soil and litter. The carbon cycle is projected to continue its current accelerating trend characterized by enhanced vegetation photosynthesis, increased plant and soil respiration, and higher net ecosystem production (NEP) by mid-century. Alpine ecosystems have already been serving as carbon sinks and have the potential to increase their carbon sink capacity, but at varying rates depending on how climate will evolve: NEP will stabilize around 24 gC m^−2 y^−1 in RCP4.5 or might elevate to 55 gC m^−2 y^−1 by end-century in RCP8.5. Even under the most extreme scenario, this increase in stored carbon in the proglacial areas of the Swiss Alps is still a drop in the ocean, as it represents only 0.9% of overall Swiss carbon emissions, thus highlighting the need for additional carbon management and mitigation efforts."}],"status":"public","has_accepted_license":"1"},{"language":[{"iso":"eng"}],"citation":{"chicago":"Zhang, Ziyan, Gregory Jones, Salvatore Calabrese, Matteo Bertagni, Simone Fatichi, Bonnie Waring, and Athanasios Paschalis. “An Integrated Modelling Framework to Determine Terrestrial Carbon Dioxide Removal via Enhanced Rock Weathering.” <i>Global Change Biology</i>. Wiley, 2025. <a href=\"https://doi.org/10.1111/gcb.70650\">https://doi.org/10.1111/gcb.70650</a>.","short":"Z. Zhang, G. Jones, S. Calabrese, M. Bertagni, S. Fatichi, B. Waring, A. Paschalis, Global Change Biology 31 (2025).","mla":"Zhang, Ziyan, et al. “An Integrated Modelling Framework to Determine Terrestrial Carbon Dioxide Removal via Enhanced Rock Weathering.” <i>Global Change Biology</i>, vol. 31, no. 12, e70650, Wiley, 2025, doi:<a href=\"https://doi.org/10.1111/gcb.70650\">10.1111/gcb.70650</a>.","ama":"Zhang Z, Jones G, Calabrese S, et al. An integrated modelling framework to determine terrestrial carbon dioxide removal via enhanced rock weathering. <i>Global Change Biology</i>. 2025;31(12). doi:<a href=\"https://doi.org/10.1111/gcb.70650\">10.1111/gcb.70650</a>","ista":"Zhang Z, Jones G, Calabrese S, Bertagni M, Fatichi S, Waring B, Paschalis A. 2025. An integrated modelling framework to determine terrestrial carbon dioxide removal via enhanced rock weathering. Global Change Biology. 31(12), e70650.","ieee":"Z. Zhang <i>et al.</i>, “An integrated modelling framework to determine terrestrial carbon dioxide removal via enhanced rock weathering,” <i>Global Change Biology</i>, vol. 31, no. 12. Wiley, 2025.","apa":"Zhang, Z., Jones, G., Calabrese, S., Bertagni, M., Fatichi, S., Waring, B., &#38; Paschalis, A. (2025). An integrated modelling framework to determine terrestrial carbon dioxide removal via enhanced rock weathering. <i>Global Change Biology</i>. Wiley. <a href=\"https://doi.org/10.1111/gcb.70650\">https://doi.org/10.1111/gcb.70650</a>"},"article_type":"original","type":"journal_article","main_file_link":[{"url":"https://doi.org/10.1111/gcb.70650","open_access":"1"}],"oa_version":"Published Version","date_created":"2026-07-27T12:30:23Z","publication":"Global Change Biology","scopus_import":"1","status":"public","has_accepted_license":"1","abstract":[{"lang":"eng","text":"Enhanced rock weathering (ERW) is an emerging carbon dioxide removal (CDR) strategy that can support net-zero emission targets. However, current ERW modelling efforts rely on assumptions that introduce substantial variation in CDR estimates across varying ecosystems and hydroclimatic conditions. They typically ignore or oversimplify plant–soil interactions and high-frequency hydrological dynamics, obscuring short-term weathering responses and biotic feedbacks to soil moisture dynamics. Here, we introduce an integrated, process-based modelling framework, T&C-SMEW, which represents ecohydrological and ERW dynamics, along with microbially explicit biogeochemical processes. We compared framework simulations against a controlled mesocosm experiment and long-term field observations, demonstrating its ability to reproduce feedstock cation release, soil pH dynamics, gross primary production, and CO2 fluxes. T&C-SMEW reveals hydrological constraints and vegetation effects on ERW-mediated CDR by quantifying impacts on ecosystem respiration, net ecosystem exchange, and alkalinity export, emphasising the importance of ecohydrological modelling for ecosystem-level CDR estimation. These advances provide a modelling framework for identifying optimal deployment scenarios to establish ERW as a viable and operationally feasible CDR approach."}],"OA_type":"hybrid","intvolume":"        31","OA_place":"publisher","ddc":["550"],"date_updated":"2026-07-30T11:54:40Z","author":[{"full_name":"Zhang, Ziyan","first_name":"Ziyan","last_name":"Zhang"},{"full_name":"Jones, Gregory","first_name":"Gregory","last_name":"Jones"},{"full_name":"Calabrese, Salvatore","last_name":"Calabrese","first_name":"Salvatore"},{"first_name":"Matteo","last_name":"Bertagni","full_name":"Bertagni, Matteo"},{"last_name":"Fatichi","first_name":"Simone","full_name":"Fatichi, Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6"},{"first_name":"Bonnie","last_name":"Waring","full_name":"Waring, Bonnie"},{"full_name":"Paschalis, Athanasios","first_name":"Athanasios","last_name":"Paschalis"}],"volume":31,"issue":"12","month":"12","year":"2025","publication_status":"published","date_published":"2025-12-01T00:00:00Z","_id":"22462","quality_controlled":"1","article_number":"e70650","das_tickbox":"1","doi":"10.1111/gcb.70650","publisher":"Wiley","extern":"1","article_processing_charge":"No","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"publication_identifier":{"eissn":["1365-2486"],"issn":["1354-1013"]},"PlanS_conform":"1","day":"01","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","title":"An integrated modelling framework to determine terrestrial carbon dioxide removal via enhanced rock weathering","oa":1},{"das_tickbox":"1","article_number":"e2024EF005183","date_published":"2025-03-01T00:00:00Z","_id":"22483","quality_controlled":"1","extern":"1","publisher":"American Geophysical Union","doi":"10.1029/2024ef005183","publication_identifier":{"eissn":["2328-4277"]},"PlanS_conform":"1","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"article_processing_charge":"No","oa":1,"title":"Controls of ecohydrological grassland dynamics in agrivoltaic systems","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","day":"01","abstract":[{"text":"Agrivoltaic systems are characterized by the co‐existence of photovoltaic panels on agricultural land, allowing simultaneous solar energy and food production without need for further land. Agrivoltaic installations alter the local microclimatic conditions of the land surface, impacting the performance of the agricultural systems embedded in them. In this study we develop an ecohydrological modeling framework combining a module that simulates changes in micrometeorology due to photovoltaic panel installations with a state‐of‐the‐art model that resolves land surface water, energy, and vegetation dynamics (i.e., the terrestrial biosphere model T&amp;C). We demonstrate that the modeling framework is capable of reproducing grassland dynamics across a broad range of climates and agrivoltaic architectures. With the use of the model we evaluated grassland performance across the Mediterranean for two most commonly used architectures, namely mixed mounted solar panels and rotating solar tracking panels. We found that C3 grassland yields can be significantly enhanced only in climates where annual potential evapotranspiration exceeds annual rainfall. Changes in grassland productivity were attributed primarily to changes in the light environment at the land surface, with changes in surface aerodynamic roughness and rainfall redistribution due to drainage on panels playing a smaller negative role of comparable magnitudes.","lang":"eng"}],"status":"public","has_accepted_license":"1","publication":"Earth's Future","scopus_import":"1","date_created":"2026-07-27T12:30:23Z","oa_version":"Published Version","type":"journal_article","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1029/2024EF005183"}],"DOAJ_listed":"1","citation":{"chicago":"Paschalis, Athanasios, Sara Bonetti, and Simone Fatichi. “Controls of Ecohydrological Grassland Dynamics in Agrivoltaic Systems.” <i>Earth’s Future</i>. American Geophysical Union, 2025. <a href=\"https://doi.org/10.1029/2024ef005183\">https://doi.org/10.1029/2024ef005183</a>.","mla":"Paschalis, Athanasios, et al. “Controls of Ecohydrological Grassland Dynamics in Agrivoltaic Systems.” <i>Earth’s Future</i>, vol. 13, no. 3, e2024EF005183, American Geophysical Union, 2025, doi:<a href=\"https://doi.org/10.1029/2024ef005183\">10.1029/2024ef005183</a>.","short":"A. Paschalis, S. Bonetti, S. Fatichi, Earth’s Future 13 (2025).","apa":"Paschalis, A., Bonetti, S., &#38; Fatichi, S. (2025). Controls of ecohydrological grassland dynamics in agrivoltaic systems. <i>Earth’s Future</i>. American Geophysical Union. <a href=\"https://doi.org/10.1029/2024ef005183\">https://doi.org/10.1029/2024ef005183</a>","ista":"Paschalis A, Bonetti S, Fatichi S. 2025. Controls of ecohydrological grassland dynamics in agrivoltaic systems. Earth’s Future. 13(3), e2024EF005183.","ieee":"A. Paschalis, S. Bonetti, and S. Fatichi, “Controls of ecohydrological grassland dynamics in agrivoltaic systems,” <i>Earth’s Future</i>, vol. 13, no. 3. American Geophysical Union, 2025.","ama":"Paschalis A, Bonetti S, Fatichi S. Controls of ecohydrological grassland dynamics in agrivoltaic systems. <i>Earth’s Future</i>. 2025;13(3). doi:<a href=\"https://doi.org/10.1029/2024ef005183\">10.1029/2024ef005183</a>"},"article_type":"original","language":[{"iso":"eng"}],"date_updated":"2026-07-30T11:46:07Z","ddc":["550"],"OA_place":"publisher","intvolume":"        13","OA_type":"gold","author":[{"full_name":"Paschalis, Athanasios","first_name":"Athanasios","last_name":"Paschalis"},{"first_name":"Sara","last_name":"Bonetti","full_name":"Bonetti, Sara"},{"id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","full_name":"Fatichi, Simone","last_name":"Fatichi","first_name":"Simone"}],"publication_status":"published","year":"2025","month":"03","issue":"3","volume":13},{"OA_type":"gold","date_updated":"2026-08-03T13:31:18Z","ddc":["550"],"OA_place":"publisher","intvolume":"         6","DOAJ_listed":"1","article_type":"original","citation":{"chicago":"Fyffe, Catriona L., Emily Potter, Evan Miles, Thomas E. Shaw, Michael McCarthy, Andrew Orr, Edwin Loarte, et al. “Thin and Ephemeral Snow Shapes Melt and Runoff Dynamics in the Peruvian Andes.” <i>Communications Earth &#38; Environment</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1038/s43247-025-02379-x\">https://doi.org/10.1038/s43247-025-02379-x</a>.","ieee":"C. L. Fyffe <i>et al.</i>, “Thin and ephemeral snow shapes melt and runoff dynamics in the Peruvian Andes,” <i>Communications Earth &#38; Environment</i>, vol. 6. Springer Nature, 2025.","ista":"Fyffe CL, Potter E, Miles E, Shaw TE, McCarthy M, Orr A, Loarte E, Medina K, Fatichi S, Hellström R, Baraer M, Mateo E, Cochachin A, Westoby M, Pellicciotti F. 2025. Thin and ephemeral snow shapes melt and runoff dynamics in the Peruvian Andes. Communications Earth &#38; Environment. 6, 434.","ama":"Fyffe CL, Potter E, Miles E, et al. Thin and ephemeral snow shapes melt and runoff dynamics in the Peruvian Andes. <i>Communications Earth &#38; Environment</i>. 2025;6. doi:<a href=\"https://doi.org/10.1038/s43247-025-02379-x\">10.1038/s43247-025-02379-x</a>","apa":"Fyffe, C. L., Potter, E., Miles, E., Shaw, T. E., McCarthy, M., Orr, A., … Pellicciotti, F. (2025). Thin and ephemeral snow shapes melt and runoff dynamics in the Peruvian Andes. <i>Communications Earth &#38; Environment</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s43247-025-02379-x\">https://doi.org/10.1038/s43247-025-02379-x</a>","short":"C.L. Fyffe, E. Potter, E. Miles, T.E. Shaw, M. McCarthy, A. Orr, E. Loarte, K. Medina, S. Fatichi, R. Hellström, M. Baraer, E. Mateo, A. Cochachin, M. Westoby, F. Pellicciotti, Communications Earth &#38; Environment 6 (2025).","mla":"Fyffe, Catriona L., et al. “Thin and Ephemeral Snow Shapes Melt and Runoff Dynamics in the Peruvian Andes.” <i>Communications Earth &#38; Environment</i>, vol. 6, 434, Springer Nature, 2025, doi:<a href=\"https://doi.org/10.1038/s43247-025-02379-x\">10.1038/s43247-025-02379-x</a>."},"language":[{"iso":"eng"}],"abstract":[{"text":"The snow and glaciers of the Peruvian Andes provide vital water supplies in a region facing water scarcity and substantial glacier change. However, there remains a lack of understanding of snow processes and quantification of the contribution of melt to runoff. Here we apply a distributed glacio-hydrological model over the Rio Santa basin to disentangle the role of the cryosphere in the Andean water cycle. Only at the highest elevations (&gt;5000 m a.s.l.) is the snow cover continuous; at lower elevations, the snowpack is thin and ephemeral, with rapid cycles of snowfall and melt. Due to the large catchment area affected by ephemeral snow, its contribution to catchment inputs is substantial (23% and 38% in the wet and dry season, respectively). Ice melt is crucial in the mid-dry season (up to 44% of inputs). Our results improve estimates of water fluxes and call for further process-based modelling across the Andes.","lang":"eng"}],"status":"public","external_id":{"pmid":["40486185"]},"publication":"Communications Earth & Environment","oa_version":"Published Version","date_created":"2026-07-27T12:30:23Z","scopus_import":"1","main_file_link":[{"url":"https://doi.org/10.1038/s43247-025-02379-x","open_access":"1"}],"type":"journal_article","month":"06","volume":6,"publication_status":"published","year":"2025","pmid":1,"author":[{"first_name":"Catriona L.","last_name":"Fyffe","full_name":"Fyffe, Catriona L."},{"full_name":"Potter, Emily","first_name":"Emily","last_name":"Potter"},{"last_name":"Miles","first_name":"Evan","full_name":"Miles, Evan"},{"first_name":"Thomas E.","last_name":"Shaw","full_name":"Shaw, Thomas E."},{"first_name":"Michael","last_name":"McCarthy","full_name":"McCarthy, Michael"},{"full_name":"Orr, Andrew","last_name":"Orr","first_name":"Andrew"},{"last_name":"Loarte","first_name":"Edwin","full_name":"Loarte, Edwin"},{"full_name":"Medina, Katy","last_name":"Medina","first_name":"Katy"},{"first_name":"Simone","last_name":"Fatichi","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","full_name":"Fatichi, Simone"},{"full_name":"Hellström, Rob","first_name":"Rob","last_name":"Hellström"},{"first_name":"Michel","last_name":"Baraer","full_name":"Baraer, Michel"},{"last_name":"Mateo","first_name":"Emilio","full_name":"Mateo, Emilio"},{"last_name":"Cochachin","first_name":"Alejo","full_name":"Cochachin, Alejo"},{"full_name":"Westoby, Matthew","last_name":"Westoby","first_name":"Matthew"},{"full_name":"Pellicciotti, Francesca","last_name":"Pellicciotti","first_name":"Francesca"}],"publisher":"Springer Nature","doi":"10.1038/s43247-025-02379-x","extern":"1","article_number":"434","_id":"22431","quality_controlled":"1","date_published":"2025-06-05T00:00:00Z","das_tickbox":"1","day":"05","oa":1,"title":"Thin and ephemeral snow shapes melt and runoff dynamics in the Peruvian Andes","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","publication_identifier":{"eissn":["2662-4435"]},"PlanS_conform":"1","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"article_processing_charge":"No"},{"user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd","title":"Assessing spatial patterns of carbon and nutrient dynamics in catchments of complex topography","oa":1,"day":"01","article_processing_charge":"No","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"publication_identifier":{"issn":["0043-1397"],"eissn":["1944-7973"]},"extern":"1","doi":"10.1029/2025wr040260","publisher":"American Geophysical Union","das_tickbox":"1","quality_controlled":"1","_id":"22438","date_published":"2025-10-01T00:00:00Z","article_number":"e2025WR040260","year":"2025","publication_status":"published","volume":61,"issue":"10","month":"10","author":[{"first_name":"Taiqi","last_name":"Lian","full_name":"Lian, Taiqi"},{"full_name":"Fatichi, Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","last_name":"Fatichi","first_name":"Simone"},{"last_name":"Stähli","first_name":"Manfred","full_name":"Stähli, Manfred"},{"first_name":"Sara","last_name":"Bonetti","full_name":"Bonetti, Sara"}],"intvolume":"        61","OA_place":"publisher","ddc":["550"],"date_updated":"2026-08-03T13:54:32Z","OA_type":"gold","type":"journal_article","main_file_link":[{"url":"https://doi.org/10.1029/2025WR040260","open_access":"1"}],"publication":"Water Resources Research","scopus_import":"1","oa_version":"Published Version","date_created":"2026-07-27T12:30:23Z","status":"public","abstract":[{"lang":"eng","text":"The topography of a landscape regulates the spatial distribution of water and energy fluxes, which are main drivers of vegetation and soil carbon and nutrient dynamics. Despite the recognized role of topography in mediating such processes, quantifying and predicting the spatial distribution of carbon and nutrient fluxes and stocks in highly heterogeneous landscapes remains challenging. The main limitations stem from the prevalence of largely decoupled modeling approaches which fail to concurrently account for ecohydrological and biogeochemical processes as well as the lack of adequate frameworks describing the links among topography, water and energy balances, and soil biogeochemical dynamics. Here, we extend the capabilities of the mechanistic ecohydrological model Tethys-Chloris-Biogeochemistry (T&C-BG) by including a soil carbon and nutrient routing module in the distributed model version. The newly developed T&C-BG-2D model is validated against long-term hydrological and biogeochemical measurements from the Hafren catchment in Wales (UK) and the Erlenbach catchment in the Swiss pre-Alps. The model successfully captures carbon and nutrient concentrations and dynamics in these catchments, with relative differences between simulated and observed median values of between −4% and −0.3% for dissolved organic carbon, and between 1% and 20% for ammonia. A sensitivity analysis in the Erlenbach basin suggests that elevation explains over 80% of the observed spatial patterns, followed by topographic wetness index (12.6%), aspect (2.9%), and curvature (2.1%). These findings underscore topography's critical role in shaping water, carbon, and nutrient dynamics, which cannot be reflected in plot-scale simulations neglecting spatial interactions and topographic effects."}],"language":[{"iso":"eng"}],"citation":{"chicago":"Lian, Taiqi, Simone Fatichi, Manfred Stähli, and Sara Bonetti. “Assessing Spatial Patterns of Carbon and Nutrient Dynamics in Catchments of Complex Topography.” <i>Water Resources Research</i>. American Geophysical Union, 2025. <a href=\"https://doi.org/10.1029/2025wr040260\">https://doi.org/10.1029/2025wr040260</a>.","apa":"Lian, T., Fatichi, S., Stähli, M., &#38; Bonetti, S. (2025). Assessing spatial patterns of carbon and nutrient dynamics in catchments of complex topography. <i>Water Resources Research</i>. American Geophysical Union. <a href=\"https://doi.org/10.1029/2025wr040260\">https://doi.org/10.1029/2025wr040260</a>","ieee":"T. Lian, S. Fatichi, M. Stähli, and S. Bonetti, “Assessing spatial patterns of carbon and nutrient dynamics in catchments of complex topography,” <i>Water Resources Research</i>, vol. 61, no. 10. American Geophysical Union, 2025.","ama":"Lian T, Fatichi S, Stähli M, Bonetti S. Assessing spatial patterns of carbon and nutrient dynamics in catchments of complex topography. <i>Water Resources Research</i>. 2025;61(10). doi:<a href=\"https://doi.org/10.1029/2025wr040260\">10.1029/2025wr040260</a>","ista":"Lian T, Fatichi S, Stähli M, Bonetti S. 2025. Assessing spatial patterns of carbon and nutrient dynamics in catchments of complex topography. Water Resources Research. 61(10), e2025WR040260.","mla":"Lian, Taiqi, et al. “Assessing Spatial Patterns of Carbon and Nutrient Dynamics in Catchments of Complex Topography.” <i>Water Resources Research</i>, vol. 61, no. 10, e2025WR040260, American Geophysical Union, 2025, doi:<a href=\"https://doi.org/10.1029/2025wr040260\">10.1029/2025wr040260</a>.","short":"T. Lian, S. Fatichi, M. Stähli, S. Bonetti, Water Resources Research 61 (2025)."},"article_type":"original"},{"volume":111,"issue":"5","related_material":{"record":[{"relation":"research_data","id":"19658","status":"public"},{"status":"public","id":"10579","relation":"earlier_version"}]},"month":"05","year":"2025","publication_status":"published","file_date_updated":"2025-06-03T09:18:20Z","author":[{"last_name":"Kavcic","orcid":"0000-0001-6041-254X","first_name":"Bor","full_name":"Kavcic, Bor","id":"350F91D2-F248-11E8-B48F-1D18A9856A87"},{"orcid":"0000-0002-6699-1455","first_name":"Gašper","last_name":"Tkačik","full_name":"Tkačik, Gašper","id":"3D494DCA-F248-11E8-B48F-1D18A9856A87"}],"OA_type":"hybrid","OA_place":"publisher","intvolume":"       111","ddc":["570"],"date_updated":"2026-08-04T08:34:22Z","language":[{"iso":"eng"}],"citation":{"short":"B. Kavcic, G. Tkačik, Physical Review E 111 (2025).","mla":"Kavcic, Bor, and Gašper Tkačik. “Token-Driven Totally Asymmetric Simple Exclusion Processes.” <i>Physical Review E</i>, vol. 111, no. 5, 054122, American Physical Society, 2025, doi:<a href=\"https://doi.org/10.1103/physreve.111.054122\">10.1103/physreve.111.054122</a>.","ista":"Kavcic B, Tkačik G. 2025. Token-driven totally asymmetric simple exclusion processes. Physical Review E. 111(5), 054122.","ieee":"B. Kavcic and G. Tkačik, “Token-driven totally asymmetric simple exclusion processes,” <i>Physical Review E</i>, vol. 111, no. 5. American Physical Society, 2025.","ama":"Kavcic B, Tkačik G. Token-driven totally asymmetric simple exclusion processes. <i>Physical Review E</i>. 2025;111(5). doi:<a href=\"https://doi.org/10.1103/physreve.111.054122\">10.1103/physreve.111.054122</a>","apa":"Kavcic, B., &#38; Tkačik, G. (2025). Token-driven totally asymmetric simple exclusion processes. <i>Physical Review E</i>. American Physical Society. <a href=\"https://doi.org/10.1103/physreve.111.054122\">https://doi.org/10.1103/physreve.111.054122</a>","chicago":"Kavcic, Bor, and Gašper Tkačik. “Token-Driven Totally Asymmetric Simple Exclusion Processes.” <i>Physical Review E</i>. American Physical Society, 2025. <a href=\"https://doi.org/10.1103/physreve.111.054122\">https://doi.org/10.1103/physreve.111.054122</a>."},"article_type":"original","type":"journal_article","corr_author":"1","publication":"Physical Review E","oa_version":"Published Version","date_created":"2025-06-03T09:01:55Z","scopus_import":"1","external_id":{"isi":["001496415600007"]},"has_accepted_license":"1","status":"public","abstract":[{"lang":"eng","text":"We consider a family of totally asymmetric simple exclusion processes (TASEPs), consisting of particles on a lattice that require binding by a “token” in various physical configurations to advance over the lattice. Using a combination of theory and simulations, we address the following questions: (i) How does token binding kinetics affect the current-density relation on the lattice? (ii) How does this current-density relation depend on the scarcity of tokens? (iii) How do tokens propagate the effects of the locally imposed disorder (such as a slow site) over the entire lattice? (iv) How does a shared pool of tokens couple concurrent TASEPs running on multiple lattices? and (v) How do our results translate to TASEPs with open boundaries that exchange particles with the reservoir? Since real particle motion (including in biological systems that inspired the standard TASEP model, e.g., protein synthesis or movement of molecular motors) is often catalyzed, regulated, actuated, or otherwise mediated, the token-driven TASEP dynamics analyzed in this paper should allow for a better understanding of real systems and enable a closer match between TASEP theory and experimental observations."}],"day":"19","department":[{"_id":"GaTk"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","title":"Token-driven totally asymmetric simple exclusion processes","oa":1,"article_processing_charge":"Yes (via OA deal)","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"publication_identifier":{"issn":["2470-0045"],"eissn":["2470-0053"]},"file":[{"creator":"dernst","relation":"main_file","access_level":"open_access","date_created":"2025-06-03T09:18:20Z","content_type":"application/pdf","file_size":2766143,"success":1,"checksum":"e8851ccd7cd0525c08c7308710413e74","file_id":"19787","file_name":"2025_PhysRevE_Kavcic.pdf","date_updated":"2025-06-03T09:18:20Z"}],"isi":1,"doi":"10.1103/physreve.111.054122","acknowledgement":"B.K. thanks Stefano Elefante, Simon Rella, and Michal Hledík for their help with the usage of the cluster. B.K. additionally thanks Călin Guet and his group for help and advice. We thank M. Hennessey-Wesen and Luca Ciandrini for constructive comments on the paper. We thank Ankita Gupta (Indian Institute of Technology) for spotting a typographical error in Eq. (50) in the preprint version of this paper.","publisher":"American Physical Society","quality_controlled":"1","_id":"19785","date_published":"2025-05-19T00:00:00Z","article_number":"054122"},{"department":[{"_id":"GradSch"},{"_id":"PaSc"}],"day":"18","title":"Data for \"Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes\"","oa":1,"user_id":"68b8ca59-c5b3-11ee-8790-cd641c68093d","tmp":{"image":"/images/cc_by_nc.png","name":"Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)","short":"CC BY-NC (4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc/4.0/legalcode"},"article_processing_charge":"No","publisher":"Institute of Science and Technology Austria","file":[{"checksum":"a73a0550c644957e7f62241e239d3a1d","file_id":"20643","file_name":"Research_Data.zip","date_updated":"2026-02-17T10:16:57Z","file_size":1806589513,"content_type":"application/zip","date_created":"2025-11-13T09:38:35Z","creator":"lbecker","relation":"main_file","access_level":"open_access"},{"date_created":"2025-11-17T11:54:17Z","content_type":"application/pdf","access_level":"open_access","creator":"lbecker","relation":"table_of_contents","file_name":"README.pdf","file_id":"20652","date_updated":"2026-02-17T10:16:57Z","checksum":"7176b257f753c213a0460ee06f802363","file_size":191376}],"acknowledgement":"We thank Nikolai R. Skrynnikov and Olga O. Lebedenko (St. Petersburg) for insightful discussions and for performing exploratory MD simulations. We are grateful to Tobias Schubeis (Lyon) for advice with GB1 crystallization, and Rebecca Schmid for initial crystallization trials.\r\nWe thank Sebastian Falkner for assistance with constructing the structural model of the IgG:GB1 complex.\r\nThis research was supported by the Scientific Service Units (SSU) of Institute of Science and Technology Austria (ISTA) through resources provided by the Nuclear Magnetic Resonance and the Lab Support Facilities. We thank Petra Rovó and Margarita Valhondo Falcón for excellent support of the NMR facility.\r\nLea M. Becker is recipient of a DOC fellowship of the Austrian Academy of Sciences at the Institute of Science and Technology Austria (grant no. PR10660EAW01). Christophe Chipot acknowledges the European Research Council (grant project 101097272 ``MilliInMicro'') and the Métropole du Grand Nancy (grant project ``ARC''). BM07-FIP2 is supported by the French ANR PIA3 (France 2030) EquipEx+ project MAGNIFIX under grant agreement ANR-21-ESRE-0011.","doi":"10.15479/AT-ISTA-20641","_id":"20641","date_published":"2025-11-18T00:00:00Z","month":"11","related_material":{"record":[{"relation":"later_version","status":"public","id":"21145"},{"relation":"used_in_publication","id":"22105","status":"public"}]},"contributor":[{"first_name":"Haohao ","last_name":"Fu","contributor_type":"researcher"},{"last_name":"Tatman","first_name":"Benjamin","id":"71cda2f3-e604-11ee-a1df-da10587eda3f","contributor_type":"researcher"},{"contributor_type":"researcher","first_name":"Matthias","last_name":"Dreydoppel"},{"first_name":"Anna","last_name":"Kapitonova","contributor_type":"researcher","id":"9fb2a840-89e1-11ee-a8b7-cc5c7ba62471"},{"orcid":"0000-0001-7597-043X","first_name":"Daniel","last_name":"Balazs","contributor_type":"researcher","id":"302BADF6-85FC-11EA-9E3B-B9493DDC885E"},{"contributor_type":"researcher","first_name":"Ulrich","last_name":"Weininger"},{"contributor_type":"researcher","last_name":"Engilberge","first_name":"Sylvain"},{"contributor_type":"researcher","first_name":"Christophe","last_name":"Chipot"}],"file_date_updated":"2026-02-17T10:16:57Z","year":"2025","author":[{"id":"36336939-eb97-11eb-a6c2-c83f1214ca79","full_name":"Becker, Lea Marie","last_name":"Becker","first_name":"Lea Marie","orcid":"0000-0002-6401-5151"},{"id":"7B541462-FAF6-11E9-A490-E8DFE5697425","full_name":"Schanda, Paul","last_name":"Schanda","first_name":"Paul","orcid":"0000-0002-9350-7606"}],"acknowledged_ssus":[{"_id":"NMR"},{"_id":"LifeSc"}],"project":[{"_id":"7be609c4-9f16-11ee-852c-85015ce2b9b0","name":"Exploring protein dynamics by solid-state MAS NMR through specific labeling approaches","grant_number":"26777"}],"ddc":["572"],"date_updated":"2026-08-04T09:32:44Z","citation":{"chicago":"Becker, Lea Marie, and Paul Schanda. “Data for ‘Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.’” Institute of Science and Technology Austria, 2025. <a href=\"https://doi.org/10.15479/AT-ISTA-20641\">https://doi.org/10.15479/AT-ISTA-20641</a>.","mla":"Becker, Lea Marie, and Paul Schanda. <i>Data for “Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.”</i> Institute of Science and Technology Austria, 2025, doi:<a href=\"https://doi.org/10.15479/AT-ISTA-20641\">10.15479/AT-ISTA-20641</a>.","short":"L.M. Becker, P. Schanda, (2025).","apa":"Becker, L. M., &#38; Schanda, P. (2025). Data for “Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.” Institute of Science and Technology Austria. <a href=\"https://doi.org/10.15479/AT-ISTA-20641\">https://doi.org/10.15479/AT-ISTA-20641</a>","ista":"Becker LM, Schanda P. 2025. Data for ‘Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes’, Institute of Science and Technology Austria, <a href=\"https://doi.org/10.15479/AT-ISTA-20641\">10.15479/AT-ISTA-20641</a>.","ama":"Becker LM, Schanda P. Data for “Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.” 2025. doi:<a href=\"https://doi.org/10.15479/AT-ISTA-20641\">10.15479/AT-ISTA-20641</a>","ieee":"L. M. Becker and P. Schanda, “Data for ‘Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.’” Institute of Science and Technology Austria, 2025."},"has_accepted_license":"1","status":"public","abstract":[{"lang":"eng","text":"Protein conformational energy landscapes are shaped not only by intramolecular interactions but also by their environment. In protein crystals and protein-protein complexes, intermolecular contacts alter this energy landscape, but the exact nature of this alteration is difficult to decipher. Understanding how the crystal lattice affects protein dynamics is crucial for crystallography-based studies of motion, yet its influence on collective motions remains unclear. Aromatic ring flips in the hydrophobic core represent sensitive probes of such dynamics. Here, we compare the kinetics of aromatic ring flips in the protein GB1 in crystals, in complex with its binding partner IgG, and in solution, combining advanced isotope labeling with quantitative NMR methods. We show that rings in the core flip nearly a thousand times less frequently in crystals than in solution. Enhanced-sampling molecular dynamics simulations, based on a new crystal structure, reproduce these elevated barriers and reveal how the crystal restrains motions. "}],"corr_author":"1","type":"research_data","date_created":"2025-11-13T09:29:58Z","oa_version":"Published Version"},{"quality_controlled":"1","_id":"18705","date_published":"2025-04-01T00:00:00Z","das_tickbox":"1","publisher":"Springer Nature","acknowledgement":"Open Access funding enabled and organized by Projekt DEAL.\r\nThe authors would like to thank Tim Browning for suggesting this project. Further they are grateful for his and Damaris Schindler’s helpful comments. We would also like to thank Efthymios Sofos for bringing Davenport’s question to our attention and Keith Matthews for providing us with scanned copies of the original correspondence. Finally we would like to thank the reviewer for helpful comments.","file":[{"relation":"main_file","creator":"dernst","access_level":"open_access","content_type":"application/pdf","date_created":"2025-04-16T09:38:55Z","file_size":650021,"checksum":"dcf57a8b01332c36e0cf2b0d1aeecb36","success":1,"date_updated":"2025-04-16T09:38:55Z","file_id":"19579","file_name":"2025_MathAnnalen_Glas.pdf"}],"doi":"10.1007/s00208-024-03035-z","isi":1,"publication_identifier":{"issn":["0025-5831"],"eissn":["1432-1807"]},"tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"article_processing_charge":"Yes (via OA deal)","department":[{"_id":"TiBr"}],"researchdata_availability":"no","day":"01","oa":1,"title":"On a question of Davenport and diagonal cubic forms over Fq(t)","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","citation":{"chicago":"Glas, Jakob, and Leonhard Hochfilzer. “On a Question of Davenport and Diagonal Cubic Forms over Fq(T).” <i>Mathematische Annalen</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1007/s00208-024-03035-z\">https://doi.org/10.1007/s00208-024-03035-z</a>.","ista":"Glas J, Hochfilzer L. 2025. On a question of Davenport and diagonal cubic forms over Fq(t). Mathematische Annalen. 391, 5485–5533.","ama":"Glas J, Hochfilzer L. On a question of Davenport and diagonal cubic forms over Fq(t). <i>Mathematische Annalen</i>. 2025;391:5485-5533. doi:<a href=\"https://doi.org/10.1007/s00208-024-03035-z\">10.1007/s00208-024-03035-z</a>","ieee":"J. Glas and L. Hochfilzer, “On a question of Davenport and diagonal cubic forms over Fq(t),” <i>Mathematische Annalen</i>, vol. 391. Springer Nature, pp. 5485–5533, 2025.","apa":"Glas, J., &#38; Hochfilzer, L. (2025). On a question of Davenport and diagonal cubic forms over Fq(t). <i>Mathematische Annalen</i>. Springer Nature. <a href=\"https://doi.org/10.1007/s00208-024-03035-z\">https://doi.org/10.1007/s00208-024-03035-z</a>","short":"J. Glas, L. Hochfilzer, Mathematische Annalen 391 (2025) 5485–5533.","mla":"Glas, Jakob, and Leonhard Hochfilzer. “On a Question of Davenport and Diagonal Cubic Forms over Fq(T).” <i>Mathematische Annalen</i>, vol. 391, Springer Nature, 2025, pp. 5485–533, doi:<a href=\"https://doi.org/10.1007/s00208-024-03035-z\">10.1007/s00208-024-03035-z</a>."},"article_type":"original","language":[{"iso":"eng"}],"supplementarymaterial":"no","abstract":[{"lang":"eng","text":"Given a non-singular diagonal cubic hypersurface X⊂Pn−1 over Fq(t) with char(Fq)≠3, we show that the number of rational points of height at most |P| is O(|P|3+ε) for n=6 and O(|P|2+ε) for n=4. In fact, if n=4 and char(Fq)>3 we prove that the number of rational points away from any rational line contained in X is bounded by O(|P|3/2+ε). From the result in 6 variables we deduce weak approximation for diagonal cubic hypersurfaces for n≥7 over Fq(t) when char(Fq)>3 and handle Waring's problem for cubes in 7 variables over Fq(t) when char(Fq)≠3. Our results answer a question of Davenport regarding the number of solutions of bounded height to x31+x32+x33=x34+x35+x36 with xi∈Fq[t]."}],"external_id":{"isi":["001376740400001"],"arxiv":["2208.05422"]},"status":"public","has_accepted_license":"1","date_created":"2024-12-22T23:01:48Z","publication":"Mathematische Annalen","scopus_import":"1","oa_version":"Published Version","type":"journal_article","corr_author":"1","OA_type":"hybrid","date_updated":"2026-08-06T10:33:33Z","ddc":["510"],"arxiv":1,"intvolume":"       391","OA_place":"publisher","page":"5485-5533","dataavailabilitystatement":"Data sharing is not applicable to this article as no datasets were generated or analysed\r\nduring the current study.","author":[{"full_name":"Glas, Jakob","id":"d6423cba-dc74-11ea-a0a7-ee61689ff5fb","first_name":"Jakob","last_name":"Glas"},{"first_name":"Leonhard","last_name":"Hochfilzer","full_name":"Hochfilzer, Leonhard"}],"month":"04","related_material":{"record":[{"relation":"earlier_version","id":"18293","status":"public"}]},"volume":391,"publication_status":"published","file_date_updated":"2025-04-16T09:38:55Z","year":"2025"},{"volume":16,"month":"01","year":"2025","file_date_updated":"2025-01-14T06:59:25Z","publication_status":"published","pmid":1,"dataavailabilitystatement":"The data generated by feature selection in this study have been deposited on OSF at the following URL: https://osf.io/swtg5. The processed molecular dynamics and H2O structure data are also available at OSF. The data files necessary for carrying out all analyses and source data are available at the same OSF URL. Source data are provided with this paper.","author":[{"first_name":"Romina","last_name":"Wild","full_name":"Wild, Romina"},{"orcid":"0009-0000-1457-795X","first_name":"Felix","last_name":"Wodaczek","full_name":"Wodaczek, Felix","id":"8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e"},{"full_name":"Del Tatto, Vittorio","first_name":"Vittorio","last_name":"Del Tatto"},{"orcid":"0000-0002-3584-9632","first_name":"Bingqing","last_name":"Cheng","full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9"},{"last_name":"Laio","first_name":"Alessandro","full_name":"Laio, Alessandro"}],"OA_type":"gold","intvolume":"        16","OA_place":"publisher","date_updated":"2026-08-07T09:43:12Z","ddc":["570"],"supplementarymaterial":"no","article_type":"original","citation":{"mla":"Wild, Romina, et al. “Automatic Feature Selection and Weighting in Molecular Systems Using Differentiable Information Imbalance.” <i>Nature Communications</i>, vol. 16, 270, Springer Nature, 2025, doi:<a href=\"https://doi.org/10.1038/s41467-024-55449-7\">10.1038/s41467-024-55449-7</a>.","short":"R. Wild, F. Wodaczek, V. Del Tatto, B. Cheng, A. Laio, Nature Communications 16 (2025).","apa":"Wild, R., Wodaczek, F., Del Tatto, V., Cheng, B., &#38; Laio, A. (2025). Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance. <i>Nature Communications</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41467-024-55449-7\">https://doi.org/10.1038/s41467-024-55449-7</a>","ama":"Wild R, Wodaczek F, Del Tatto V, Cheng B, Laio A. Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance. <i>Nature Communications</i>. 2025;16. doi:<a href=\"https://doi.org/10.1038/s41467-024-55449-7\">10.1038/s41467-024-55449-7</a>","ista":"Wild R, Wodaczek F, Del Tatto V, Cheng B, Laio A. 2025. Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance. Nature Communications. 16, 270.","ieee":"R. Wild, F. Wodaczek, V. Del Tatto, B. Cheng, and A. Laio, “Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance,” <i>Nature Communications</i>, vol. 16. Springer Nature, 2025.","chicago":"Wild, Romina, Felix Wodaczek, Vittorio Del Tatto, Bingqing Cheng, and Alessandro Laio. “Automatic Feature Selection and Weighting in Molecular Systems Using Differentiable Information Imbalance.” <i>Nature Communications</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1038/s41467-024-55449-7\">https://doi.org/10.1038/s41467-024-55449-7</a>."},"DOAJ_listed":"1","language":[{"iso":"eng"}],"oa_version":"Published Version","publication":"Nature Communications","date_created":"2025-01-12T23:04:00Z","scopus_import":"1","type":"journal_article","abstract":[{"lang":"eng","text":"Feature selection is essential in the analysis of molecular systems and many other fields, but several uncertainties remain: What is the optimal number of features for a simplified, interpretable model that retains essential information? How should features with different units be aligned, and how should their relative importance be weighted? Here, we introduce the Differentiable Information Imbalance (DII), an automated method to rank information content between sets of features. Using distances in a ground truth feature space, DII identifies a low-dimensional subset of features that best preserves these relationships. Each feature is scaled by a weight, which is optimized by minimizing the DII through gradient descent. This allows simultaneously performing unit alignment and relative importance scaling, while preserving interpretability. DII can also produce sparse solutions and determine the optimal size of the reduced feature space. We demonstrate the usefulness of this approach on two benchmark molecular problems: (1) identifying collective variables that describe conformations of a biomolecule, and (2) selecting features for training a machine-learning force field. These results show the potential of DII in addressing feature selection challenges and optimizing dimensionality in various applications. The method is available in the Python library DADApy."}],"external_id":{"isi":["001389959100009"],"pmid":["39747013"]},"status":"public","has_accepted_license":"1","researchdata_availability":"yes","day":"02","department":[{"_id":"AnSa"},{"_id":"BiCh"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","oa":1,"title":"Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance","article_processing_charge":"Yes","publication_identifier":{"eissn":["2041-1723"]},"tmp":{"short":"CC BY-NC-ND (4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","image":"/images/cc_by_nc_nd.png"},"file":[{"content_type":"application/pdf","date_created":"2025-01-14T06:59:25Z","access_level":"open_access","creator":"dernst","relation":"main_file","file_name":"2025_NatureComm_Wild.pdf","file_id":"18846","date_updated":"2025-01-14T06:59:25Z","checksum":"b3d0f3568d9a87c494cf231a5324029a","success":1,"file_size":1216738}],"doi":"10.1038/s41467-024-55449-7","isi":1,"acknowledgement":"The authors thank Dr. Matteo Carli for providing the CLN025 replica exchange MD trajectory and Matteo Allione for the fruitful discussions connected with the idea of the linear scaling estimator. This work was partially funded by NextGenerationEU through the Italian National Centre for HPC, Big Data, and Quantum Computing (Grant No. CN00000013 received by A.L.). A.L. also acknowledges financial support by the region Friuli Venezia Giulia (project F53C22001770002 received by A.L.).","publisher":"Springer Nature","_id":"18820","quality_controlled":"1","date_published":"2025-01-02T00:00:00Z","article_number":"270","das_tickbox":"1"},{"abstract":[{"lang":"eng","text":"Most current machine learning interatomic potentials (MLIPs) rely on short-range approximations, without explicit treatment of long-range electrostatics. To address this, we recently developed the Latent Ewald Summation (LES) method, which infers electrostatic interactions, polarization, and Born effective charges (BECs), just by learning from energy and force training data. Here, we present LES as a standalone library, compatible with any short-range MLIP, and demonstrate its integration with methods such as MACE, NequIP, Allegro, CACE, CHGNet, and UMA. We benchmark LES-enhanced models on distinct systems, including bulk water, polar dipeptides, and gold dimer adsorption on defective substrates, and show that LES not only captures correct electrostatics but also improves accuracy. Additionally, we scale LES to large and chemically diverse data by training MACELES-OFF on the SPICE set containing molecules and clusters, making a universal MLIP with electrostatics for organic systems, including biomolecules. MACELES-OFF is more accurate than its short-range counterpart (MACE-OFF) trained on the same data set, predicts dipoles and BECs reliably, and has better descriptions of bulk liquids. By enabling efficient long-range electrostatics without directly training on electrical properties, LES paves the way for electrostatic foundation MLIPs."}],"status":"public","external_id":{"arxiv":["2507.14302"],"pmid":["41368735 "]},"scopus_import":"1","date_created":"2026-01-04T23:01:33Z","oa_version":"Preprint","publication":"Journal of Chemical Theory and Computation","type":"journal_article","corr_author":"1","main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2507.14302"}],"article_type":"original","citation":{"chicago":"Kim, Dongjin, Xiaoyu Wang, Santiago Vargas, Peichen Zhong, Daniel S. King, Theo Jaffrelot Inizan, and Bingqing Cheng. “A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials.” <i>Journal of Chemical Theory and Computation</i>. American Chemical Society, 2025. <a href=\"https://doi.org/10.1021/acs.jctc.5c01400\">https://doi.org/10.1021/acs.jctc.5c01400</a>.","ieee":"D. Kim <i>et al.</i>, “A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials,” <i>Journal of Chemical Theory and Computation</i>, vol. 21, no. 24. American Chemical Society, pp. 12709–12724, 2025.","ama":"Kim D, Wang X, Vargas S, et al. A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. <i>Journal of Chemical Theory and Computation</i>. 2025;21(24):12709-12724. doi:<a href=\"https://doi.org/10.1021/acs.jctc.5c01400\">10.1021/acs.jctc.5c01400</a>","ista":"Kim D, Wang X, Vargas S, Zhong P, King DS, Inizan TJ, Cheng B. 2025. A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. Journal of Chemical Theory and Computation. 21(24), 12709–12724.","apa":"Kim, D., Wang, X., Vargas, S., Zhong, P., King, D. S., Inizan, T. J., &#38; Cheng, B. (2025). A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. <i>Journal of Chemical Theory and Computation</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jctc.5c01400\">https://doi.org/10.1021/acs.jctc.5c01400</a>","short":"D. Kim, X. Wang, S. Vargas, P. Zhong, D.S. King, T.J. Inizan, B. Cheng, Journal of Chemical Theory and Computation 21 (2025) 12709–12724.","mla":"Kim, Dongjin, et al. “A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials.” <i>Journal of Chemical Theory and Computation</i>, vol. 21, no. 24, American Chemical Society, 2025, pp. 12709–24, doi:<a href=\"https://doi.org/10.1021/acs.jctc.5c01400\">10.1021/acs.jctc.5c01400</a>."},"language":[{"iso":"eng"}],"supplementarymaterial":"no","date_updated":"2026-08-07T09:35:25Z","arxiv":1,"OA_place":"repository","intvolume":"        21","OA_type":"green","author":[{"last_name":"Kim","first_name":"Dongjin","full_name":"Kim, Dongjin"},{"last_name":"Wang","first_name":"Xiaoyu","id":"8dff9c62-32b0-11ee-9fa8-fc73025e10f3","full_name":"Wang, Xiaoyu"},{"first_name":"Santiago","last_name":"Vargas","full_name":"Vargas, Santiago"},{"full_name":"Zhong, Peichen","last_name":"Zhong","first_name":"Peichen"},{"full_name":"King, Daniel S.","first_name":"Daniel S.","last_name":"King"},{"last_name":"Inizan","first_name":"Theo Jaffrelot","full_name":"Inizan, Theo Jaffrelot"},{"full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632","first_name":"Bingqing","last_name":"Cheng"}],"dataavailabilitystatement":"The training sets, training scripts, and trained potentials are available at https://github.com/ChengUCB/les_fit. The LES library is publicly available at https://github.com/ChengUCB/les. The CACE package with the LES implementation is available at https://github.com/BingqingCheng/cace. The MACE package with the LES implementation is available at https://github.com/ACEsuit/mace. The NequIP and Allegro LES extension package is available at https://github.com/ChengUCB/NequIP-LES. The MatGL package with the LES implementation is available at https://github.com/ChengUCB/matgl. The UMA package with the LES implementation is available at https://github.com/santi921/fairchem/tree/les_branch.","page":"12709-12724","pmid":1,"publication_status":"published","year":"2025","month":"12","issue":"24","volume":21,"das_tickbox":"1","_id":"20926","date_published":"2025-12-10T00:00:00Z","quality_controlled":"1","publisher":"American Chemical Society","acknowledgement":"Research reported in this publication was supported by the National Institute Of General Medical Sciences of the National Institutes of Health under Award Number R35GM159986. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. D.K. and B.C. acknowledge funding from Toyota Research Institute Synthesis Advanced Research Challenge. T.J.I., D.S.K. and P.Z. acknowledge funding from BIDMaP Postdoctoral Fellowship. T.J.I. used resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy Office of Science User Facility using NERSC award DOEERCAP0031751 ′GenAI@NERSC’. The authors thank Bowen Deng for valuable discussions on MatGL implementation, and thank Gabor Csanyi for stimulating discussions.","doi":"10.1021/acs.jctc.5c01400","publication_identifier":{"issn":["1549-9618"],"eissn":["1549-9626"]},"article_processing_charge":"No","oa":1,"title":"A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","department":[{"_id":"GradSch"},{"_id":"BiCh"}],"researchdata_availability":"no","day":"10"},{"article_processing_charge":"Yes","tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"publication_identifier":{"eissn":["2057-3960"]},"PlanS_conform":"1","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","title":"Machine learning interatomic potential can infer electrical response","oa":1,"day":"29","researchdata_availability":"yes","department":[{"_id":"BiCh"}],"das_tickbox":"1","_id":"20990","quality_controlled":"1","date_published":"2025-12-29T00:00:00Z","article_number":"384","acknowledgement":"The authors thank for valuable discussions with Pinchen Xie, David Limmer, Jeff Neaton, and Greg Voth. The authors thank Sebastien Hamel for providing the DFT MD trajectories for superionic water, and help clarifying questions related to the pseudopotentials. The authors thank Federico Grasselli and Stefano Baroni for providing data and notebooks for computing the conductivity of a molten salt. This research used the Savio computational cluster resource provided by the Berkeley Research Computing program at the University of California, Berkeley (supported by the UC Berkeley Chancellor, Vice Chancellor for Research, and Chief Information Officer). D.S.K. and P.Z. acknowledge funding from the BIDMaP Postdoctoral Fellowship.","doi":"10.1038/s41524-025-01911-z","file":[{"checksum":"cc999804ba3bfed809ae46c73869e4e3","success":1,"date_updated":"2026-01-20T07:22:04Z","file_name":"2025_npj_Zhong.pdf","file_id":"21005","file_size":2686255,"content_type":"application/pdf","date_created":"2026-01-20T07:22:04Z","relation":"main_file","creator":"dernst","access_level":"open_access"}],"publisher":"Springer Nature","author":[{"full_name":"Zhong, Peichen","last_name":"Zhong","first_name":"Peichen"},{"full_name":"Kim, Dongjin","last_name":"Kim","first_name":"Dongjin"},{"full_name":"King, Daniel S.","last_name":"King","first_name":"Daniel S."},{"last_name":"Cheng","orcid":"0000-0002-3584-9632","first_name":"Bingqing","full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9"}],"dataavailabilitystatement":"The training sets, training scripts, BEC inference scripts, and trained CACE potentials are available at https://github.com/BingqingCheng/LES-BEC.","year":"2025","publication_status":"published","file_date_updated":"2026-01-20T07:22:04Z","volume":11,"month":"12","corr_author":"1","type":"journal_article","oa_version":"Published Version","publication":"npj Computational Materials","scopus_import":"1","date_created":"2026-01-15T12:17:07Z","has_accepted_license":"1","status":"public","abstract":[{"lang":"eng","text":"Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods, but do not by themselves incorporate electrical response. Here, we show that polarization and Born effective charge (BEC) tensors can be directly extracted from long-range MLIPs within the Latent Ewald Summation (LES) framework, solely by learning from energy and force data. Using this approach, we predict the infrared spectra of bulk water under zero or finite external electric fields, ionic conductivities of high-pressure superionic ice, and the phase transition and hysteresis in ferroelectric PbTiO3 perovskite. This work thus extends the capability of MLIPs to predict electrical response –without training on charges or polarization or BECs– and enables accurate modeling of electric-field-driven processes in diverse systems at scale."}],"supplementarymaterial":"no","language":[{"iso":"eng"}],"citation":{"short":"P. Zhong, D. Kim, D.S. King, B. Cheng, Npj Computational Materials 11 (2025).","mla":"Zhong, Peichen, et al. “Machine Learning Interatomic Potential Can Infer Electrical Response.” <i>Npj Computational Materials</i>, vol. 11, 384, Springer Nature, 2025, doi:<a href=\"https://doi.org/10.1038/s41524-025-01911-z\">10.1038/s41524-025-01911-z</a>.","ieee":"P. Zhong, D. Kim, D. S. King, and B. Cheng, “Machine learning interatomic potential can infer electrical response,” <i>npj Computational Materials</i>, vol. 11. Springer Nature, 2025.","ista":"Zhong P, Kim D, King DS, Cheng B. 2025. Machine learning interatomic potential can infer electrical response. npj Computational Materials. 11, 384.","ama":"Zhong P, Kim D, King DS, Cheng B. Machine learning interatomic potential can infer electrical response. <i>npj Computational Materials</i>. 2025;11. doi:<a href=\"https://doi.org/10.1038/s41524-025-01911-z\">10.1038/s41524-025-01911-z</a>","apa":"Zhong, P., Kim, D., King, D. S., &#38; Cheng, B. (2025). Machine learning interatomic potential can infer electrical response. <i>Npj Computational Materials</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41524-025-01911-z\">https://doi.org/10.1038/s41524-025-01911-z</a>","chicago":"Zhong, Peichen, Dongjin Kim, Daniel S. King, and Bingqing Cheng. “Machine Learning Interatomic Potential Can Infer Electrical Response.” <i>Npj Computational Materials</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1038/s41524-025-01911-z\">https://doi.org/10.1038/s41524-025-01911-z</a>."},"article_type":"original","OA_place":"publisher","intvolume":"        11","ddc":["540"],"date_updated":"2026-08-07T09:38:09Z","OA_type":"gold"},{"OA_type":"hybrid","OA_place":"publisher","intvolume":"         9","date_updated":"2026-08-07T09:51:44Z","language":[{"iso":"eng"}],"article_type":"original","citation":{"chicago":"Luo, Xiangzhong, Ruiying Zhao, Housen Chu, Alessio Collalti, Simone Fatichi, Trevor F. Keenan, Xinchen Lu, et al. “Global Variation in Vegetation Carbon Use Efficiency Inferred from Eddy Covariance Observations.” <i>Nature Ecology &#38; Evolution</i>. Springer Science and Business Media LLC, 2025. <a href=\"https://doi.org/10.1038/s41559-025-02753-0\">https://doi.org/10.1038/s41559-025-02753-0</a>.","apa":"Luo, X., Zhao, R., Chu, H., Collalti, A., Fatichi, S., Keenan, T. F., … Yu, L. (2025). Global variation in vegetation carbon use efficiency inferred from eddy covariance observations. <i>Nature Ecology &#38; Evolution</i>. Springer Science and Business Media LLC. <a href=\"https://doi.org/10.1038/s41559-025-02753-0\">https://doi.org/10.1038/s41559-025-02753-0</a>","ista":"Luo X, Zhao R, Chu H, Collalti A, Fatichi S, Keenan TF, Lu X, Nguyen N, Prentice IC, Sun W, Yu K, Yu L. 2025. Global variation in vegetation carbon use efficiency inferred from eddy covariance observations. Nature Ecology &#38; Evolution. 9, 1414–1425.","ama":"Luo X, Zhao R, Chu H, et al. Global variation in vegetation carbon use efficiency inferred from eddy covariance observations. <i>Nature Ecology &#38; Evolution</i>. 2025;9:1414-1425. doi:<a href=\"https://doi.org/10.1038/s41559-025-02753-0\">10.1038/s41559-025-02753-0</a>","ieee":"X. Luo <i>et al.</i>, “Global variation in vegetation carbon use efficiency inferred from eddy covariance observations,” <i>Nature Ecology &#38; Evolution</i>, vol. 9. Springer Science and Business Media LLC, pp. 1414–1425, 2025.","mla":"Luo, Xiangzhong, et al. “Global Variation in Vegetation Carbon Use Efficiency Inferred from Eddy Covariance Observations.” <i>Nature Ecology &#38; Evolution</i>, vol. 9, Springer Science and Business Media LLC, 2025, pp. 1414–25, doi:<a href=\"https://doi.org/10.1038/s41559-025-02753-0\">10.1038/s41559-025-02753-0</a>.","short":"X. Luo, R. Zhao, H. Chu, A. Collalti, S. Fatichi, T.F. Keenan, X. Lu, N. Nguyen, I.C. Prentice, W. Sun, K. Yu, L. Yu, Nature Ecology &#38; Evolution 9 (2025) 1414–1425."},"type":"journal_article","main_file_link":[{"url":"https://doi.org/10.1038/s41559-025-02753-0","open_access":"1"}],"date_created":"2026-07-27T12:30:24Z","publication":"Nature Ecology & Evolution","oa_version":"Published Version","scopus_import":"1","external_id":{"pmid":["40537545"]},"status":"public","abstract":[{"text":"Terrestrial ecosystems have been serving as a strong carbon sink that offsets one-quarter of anthropogenic CO2 emissions. Carbon use efficiency (CUE), the percentage of photosynthesized carbon that is available for biomass production and other secondary carbon products, is one factor determining the carbon sink size. The global variation in CUE remains unclear, however, as recent reports disagree over the responses of CUE to temperature, dryness, forest types and stand age, and there are limited direct observations to constrain the related uncertainty. Here, we propose to infer CUE from spatially distributed observations of land–atmosphere CO2 exchange from global eddy covariance sites based on the degree of ecosystem respiration–photosynthesis coupling. Across 2,737 site-years, CUE derived from eddy covariance observations is 0.43 ± 0.12, consistent with previous inventory-based estimates (0.47 ± 0.12, n = 301) but with a better representation of spatial–temporal variation in CUE. We find that CUE consistently decreases with temperature, precipitation, light availability and stand age, with a substantial difference in the baseline CUE among biomes. Importantly, CUE of deciduous forests is typically 15% higher than that of evergreen forests, suggesting that over the long-term deciduous forests are more efficient in using photosynthate. Our study advances the understanding of the global variation in CUE and provides insights to guide best practices of forest conservation, management and restoration for carbon sequestration.","lang":"eng"}],"volume":9,"month":"06","year":"2025","publication_status":"published","pmid":1,"page":"1414-1425","author":[{"last_name":"Luo","first_name":"Xiangzhong","full_name":"Luo, Xiangzhong"},{"first_name":"Ruiying","last_name":"Zhao","full_name":"Zhao, Ruiying"},{"full_name":"Chu, Housen","first_name":"Housen","last_name":"Chu"},{"first_name":"Alessio","last_name":"Collalti","full_name":"Collalti, Alessio"},{"first_name":"Simone","last_name":"Fatichi","full_name":"Fatichi, Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6"},{"full_name":"Keenan, Trevor F.","last_name":"Keenan","first_name":"Trevor F."},{"last_name":"Lu","first_name":"Xinchen","full_name":"Lu, Xinchen"},{"full_name":"Nguyen, Ngoc","first_name":"Ngoc","last_name":"Nguyen"},{"full_name":"Prentice, I. Colin","last_name":"Prentice","first_name":"I. Colin"},{"last_name":"Sun","first_name":"Wu","full_name":"Sun, Wu"},{"first_name":"Kailiang","last_name":"Yu","full_name":"Yu, Kailiang"},{"full_name":"Yu, Liyao","first_name":"Liyao","last_name":"Yu"}],"doi":"10.1038/s41559-025-02753-0","publisher":"Springer Science and Business Media LLC","extern":"1","_id":"22500","date_published":"2025-06-25T00:00:00Z","quality_controlled":"1","das_tickbox":"1","day":"25","user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd","title":"Global variation in vegetation carbon use efficiency inferred from eddy covariance observations","oa":1,"article_processing_charge":"No","tmp":{"short":"CC BY-NC-ND (4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","image":"/images/cc_by_nc_nd.png"},"publication_identifier":{"eissn":["2397-334X"]}},{"article_processing_charge":"No","PlanS_conform":"1","publication_identifier":{"eissn":["1091-6490"]},"tmp":{"short":"CC BY-NC-ND (4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","image":"/images/cc_by_nc_nd.png"},"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","oa":1,"title":"Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3","researchdata_availability":"no","day":"14","department":[{"_id":"BiCh"}],"das_tickbox":"1","date_published":"2025-10-14T00:00:00Z","_id":"20492","quality_controlled":"1","doi":"10.1073/pnas.2415664122","isi":1,"acknowledgement":"Z.Z. acknowledges the European Union’s Horizon2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 101034413. We acknowledge the high-performance computing facilities offered by Institute of Science and Technology Austria and The University of Hong Kong.","file":[{"file_size":12244843,"date_updated":"2025-10-21T10:02:15Z","file_id":"20513","file_name":"2025_PNAS_Zeng.pdf","success":1,"checksum":"3f9cd0d67ffe9110fb238407671584b7","access_level":"open_access","relation":"main_file","creator":"dernst","content_type":"application/pdf","date_created":"2025-10-21T10:02:15Z"}],"publisher":"National Academy of Sciences","acknowledged_ssus":[{"_id":"ScienComp"}],"author":[{"id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","full_name":"Zeng, Zezhu","first_name":"Zezhu","orcid":"0000-0001-5126-4928","last_name":"Zeng"},{"full_name":"Fan, Zheyong","first_name":"Zheyong","last_name":"Fan"},{"first_name":"Michele","last_name":"Simoncelli","full_name":"Simoncelli, Michele"},{"first_name":"Chen","last_name":"Chen","full_name":"Chen, Chen"},{"full_name":"Liang, Ting","last_name":"Liang","first_name":"Ting"},{"full_name":"Chen, Yue","last_name":"Chen","first_name":"Yue"},{"last_name":"Thornton","first_name":"Geoff","full_name":"Thornton, Geoff"},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","first_name":"Bingqing","orcid":"0000-0002-3584-9632","last_name":"Cheng"}],"pmid":1,"page":"e2415664122","dataavailabilitystatement":"Primitive Data Types have been deposited in GitHub (Cs3Bi2I6Cl3_heat_conductivity) (https://github.com/ZengZezhu/Cs3Bi2I6Cl3_heat_conductivity) (74).","year":"2025","file_date_updated":"2025-10-21T10:02:15Z","publication_status":"published","issue":"41","related_material":{"link":[{"url":"https://github.com/ZengZezhu/Cs3Bi2I6Cl3_heat_conductivity","relation":"software"}]},"volume":122,"month":"10","scopus_import":"1","date_created":"2025-10-19T22:01:31Z","publication":"Proceedings of the National Academy of Sciences","oa_version":"Published Version","corr_author":"1","type":"journal_article","abstract":[{"text":"The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs3Bi2I6Cl3 are perplexing and lacking theoretical explanations. Here, we first experimentally measure its thermal transport behavior from 20 to 300 K, after synthesizing Cs3Bi2I6Cl3 single crystals. Using path-integral molecular dynamics simulations driven by machine learning potentials, we reveal that Cs3Bi2I6Cl3 has large lattice distortions at low temperatures, which may be related to the large atomic size mismatch. Employing the Wigner formulation of thermal transport, we reproduce theexperimental thermal conductivities based on lattice-distorted structures. This studythus provides a framework for predicting and understanding glassy thermal transportin materials with strong lattice disorder.","lang":"eng"}],"status":"public","external_id":{"pmid":["41052324"],"isi":["001600415200001"]},"has_accepted_license":"1","supplementarymaterial":"no","citation":{"chicago":"Zeng, Zezhu, Zheyong Fan, Michele Simoncelli, Chen Chen, Ting Liang, Yue Chen, Geoff Thornton, and Bingqing Cheng. “Lattice Distortion Leads to Glassy Thermal Transport in Crystalline Cs3Bi2I6Cl3.” <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences, 2025. <a href=\"https://doi.org/10.1073/pnas.2415664122\">https://doi.org/10.1073/pnas.2415664122</a>.","ama":"Zeng Z, Fan Z, Simoncelli M, et al. Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. <i>Proceedings of the National Academy of Sciences</i>. 2025;122(41):e2415664122. doi:<a href=\"https://doi.org/10.1073/pnas.2415664122\">10.1073/pnas.2415664122</a>","ieee":"Z. Zeng <i>et al.</i>, “Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3,” <i>Proceedings of the National Academy of Sciences</i>, vol. 122, no. 41. National Academy of Sciences, p. e2415664122, 2025.","ista":"Zeng Z, Fan Z, Simoncelli M, Chen C, Liang T, Chen Y, Thornton G, Cheng B. 2025. Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. Proceedings of the National Academy of Sciences. 122(41), e2415664122.","apa":"Zeng, Z., Fan, Z., Simoncelli, M., Chen, C., Liang, T., Chen, Y., … Cheng, B. (2025). Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences. <a href=\"https://doi.org/10.1073/pnas.2415664122\">https://doi.org/10.1073/pnas.2415664122</a>","short":"Z. Zeng, Z. Fan, M. Simoncelli, C. Chen, T. Liang, Y. Chen, G. Thornton, B. Cheng, Proceedings of the National Academy of Sciences 122 (2025) e2415664122.","mla":"Zeng, Zezhu, et al. “Lattice Distortion Leads to Glassy Thermal Transport in Crystalline Cs3Bi2I6Cl3.” <i>Proceedings of the National Academy of Sciences</i>, vol. 122, no. 41, National Academy of Sciences, 2025, p. e2415664122, doi:<a href=\"https://doi.org/10.1073/pnas.2415664122\">10.1073/pnas.2415664122</a>."},"ec_funded":1,"article_type":"original","language":[{"iso":"eng"}],"OA_place":"publisher","intvolume":"       122","date_updated":"2026-08-07T10:11:03Z","ddc":["540"],"project":[{"grant_number":"101034413","name":"IST-BRIDGE: International postdoctoral program","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","call_identifier":"H2020"}],"OA_type":"hybrid"},{"publisher":"American Chemical Society","file":[{"date_created":"2025-12-30T09:13:06Z","content_type":"application/pdf","creator":"dernst","relation":"main_file","access_level":"open_access","success":1,"checksum":"d61e63439ddeaef29e9a2ee0f65c4ec1","file_id":"20903","file_name":"2025_ACSMaterialsLetters_Zeng.pdf","date_updated":"2025-12-30T09:13:06Z","file_size":2402059}],"isi":1,"acknowledgement":"We thank Ludovic Berthier for fruitful discussions and Ting Liang for providing the initial structures of a-SiO2. Z.Z. acknowledges funding from the European Union’s Horizon 2020 Research and Innovation Programme, under Marie Skłodowska-Curie grant agreement No. 101034413. The authors also acknowledge the research computing facilities provided by HPC ISTA and ITS HKU.","doi":"10.1021/acsmaterialslett.5c00263","das_tickbox":"1","quality_controlled":"1","_id":"20011","date_published":"2025-06-30T00:00:00Z","oa":1,"title":"Thermal transport of amorphous hafnia across the glass transition","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","department":[{"_id":"BiCh"}],"day":"30","researchdata_availability":"no","publication_identifier":{"eissn":["2639-4979"]},"tmp":{"short":"CC BY-NC-ND (4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","image":"/images/cc_by_nc_nd.png"},"article_processing_charge":"Yes (in subscription journal)","date_updated":"2026-08-07T10:06:48Z","ddc":["530"],"OA_place":"publisher","project":[{"call_identifier":"H2020","name":"IST-BRIDGE: International postdoctoral program","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","grant_number":"101034413"}],"OA_type":"hybrid","abstract":[{"text":"Heat transport in glasses over a wide temperature range is critical for applications in gate dielectrics and thermal insulators but remains poorly understood due to the challenges in modeling vibrational anharmonicity and configurational dynamics across the glass transition. Recent predictions show an unusual decrease in thermal conductivity (κ) with temperature in amorphous hafnia (a-HfO2), contrasting with the typical trend in glasses. Using molecular dynamics with a machine-learning-based neuroevolution potential, we compute κ of a-HfO2 from 50 K to 2000 K. At low temperatures, the Wigner transport equation captures both anharmonicity and quantum statistics. Above 1200 K, atomic diffusion invalidates the quasiparticle picture, and we resort to the Green–Kubo method to capture convective transport. We further extend the Wigner transport equation to supercooled a-HfO2, revealing the crucial role of low-frequency modes in facilitating heat transport. The computed κ, based on both Green–Kubo and Wigner transport theories, increases continuously with temperature up to 2000 K.","lang":"eng"}],"external_id":{"isi":["001520226300001"]},"has_accepted_license":"1","status":"public","oa_version":"Published Version","date_created":"2025-07-13T22:01:24Z","scopus_import":"1","publication":"ACS Materials Letters","type":"journal_article","corr_author":"1","citation":{"mla":"Zeng, Zezhu, et al. “Thermal Transport of Amorphous Hafnia across the Glass Transition.” <i>ACS Materials Letters</i>, American Chemical Society, 2025, pp. 2695–701, doi:<a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">10.1021/acsmaterialslett.5c00263</a>.","short":"Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, B. Cheng, ACS Materials Letters (2025) 2695–2701.","apa":"Zeng, Z., Liang, X., Fan, Z., Chen, Y., Simoncelli, M., &#38; Cheng, B. (2025). Thermal transport of amorphous hafnia across the glass transition. <i>ACS Materials Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">https://doi.org/10.1021/acsmaterialslett.5c00263</a>","ieee":"Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, and B. Cheng, “Thermal transport of amorphous hafnia across the glass transition,” <i>ACS Materials Letters</i>. American Chemical Society, pp. 2695–2701, 2025.","ista":"Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. 2025. Thermal transport of amorphous hafnia across the glass transition. ACS Materials Letters., 2695–2701.","ama":"Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. Thermal transport of amorphous hafnia across the glass transition. <i>ACS Materials Letters</i>. 2025:2695-2701. doi:<a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">10.1021/acsmaterialslett.5c00263</a>","chicago":"Zeng, Zezhu, Xia Liang, Zheyong Fan, Yue Chen, Michele Simoncelli, and Bingqing Cheng. “Thermal Transport of Amorphous Hafnia across the Glass Transition.” <i>ACS Materials Letters</i>. American Chemical Society, 2025. <a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">https://doi.org/10.1021/acsmaterialslett.5c00263</a>."},"ec_funded":1,"article_type":"original","language":[{"iso":"eng"}],"supplementarymaterial":"no","publication_status":"published","file_date_updated":"2025-12-30T09:13:06Z","year":"2025","month":"06","related_material":{"link":[{"url":"https://github.com/ZengZezhu/heat-conductivity-a-HfO2","relation":"software"}]},"acknowledged_ssus":[{"_id":"ScienComp"}],"author":[{"id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","full_name":"Zeng, Zezhu","first_name":"Zezhu","orcid":"0000-0001-5126-4928","last_name":"Zeng"},{"last_name":"Liang","first_name":"Xia","full_name":"Liang, Xia"},{"full_name":"Fan, Zheyong","last_name":"Fan","first_name":"Zheyong"},{"full_name":"Chen, Yue","first_name":"Yue","last_name":"Chen"},{"full_name":"Simoncelli, Michele","first_name":"Michele","last_name":"Simoncelli"},{"last_name":"Cheng","first_name":"Bingqing","orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing"}],"page":"2695-2701","dataavailabilitystatement":"All necessary source data files generated for this study are available in the GitHub repository https://github.com/ZengZezhu/heat-conductivity-a-HfO2."},{"OA_type":"gold","OA_place":"publisher","intvolume":"        11","date_updated":"2026-08-07T10:04:17Z","arxiv":1,"ddc":["000"],"supplementarymaterial":"no","citation":{"short":"B. Cheng, Npj Computational Materials 11 (2025).","mla":"Cheng, Bingqing. “Latent Ewald Summation for Machine Learning of Long-Range Interactions.” <i>Npj Computational Materials</i>, vol. 11, 80, Springer Nature, 2025, doi:<a href=\"https://doi.org/10.1038/s41524-025-01577-7\">10.1038/s41524-025-01577-7</a>.","ama":"Cheng B. Latent Ewald summation for machine learning of long-range interactions. <i>npj Computational Materials</i>. 2025;11. doi:<a href=\"https://doi.org/10.1038/s41524-025-01577-7\">10.1038/s41524-025-01577-7</a>","ieee":"B. Cheng, “Latent Ewald summation for machine learning of long-range interactions,” <i>npj Computational Materials</i>, vol. 11. Springer Nature, 2025.","ista":"Cheng B. 2025. Latent Ewald summation for machine learning of long-range interactions. npj Computational Materials. 11, 80.","apa":"Cheng, B. (2025). Latent Ewald summation for machine learning of long-range interactions. <i>Npj Computational Materials</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41524-025-01577-7\">https://doi.org/10.1038/s41524-025-01577-7</a>","chicago":"Cheng, Bingqing. “Latent Ewald Summation for Machine Learning of Long-Range Interactions.” <i>Npj Computational Materials</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1038/s41524-025-01577-7\">https://doi.org/10.1038/s41524-025-01577-7</a>."},"article_type":"original","DOAJ_listed":"1","language":[{"iso":"eng"}],"date_created":"2025-04-06T22:01:32Z","publication":"npj Computational Materials","scopus_import":"1","oa_version":"Published Version","corr_author":"1","type":"journal_article","abstract":[{"lang":"eng","text":"Machine learning interatomic potentials (MLIPs) often neglect long-range interactions, such as electrostatic and dispersion forces. In this work, we introduce a straightforward and efficient method to account for long-range interactions by learning a hidden variable from local atomic descriptors and applying an Ewald summation to this variable. We demonstrate that in systems including charged and polar molecular dimers, bulk water, and water-vapor interface, standard short-ranged MLIPs can lead to unphysical predictions even when employing message passing. The long-range models effectively eliminate these artifacts, with only about twice the computational cost of short-range MLIPs."}],"external_id":{"arxiv":["2408.15165"],"isi":["001453622900002"]},"status":"public","has_accepted_license":"1","volume":11,"month":"03","year":"2025","file_date_updated":"2025-04-08T09:34:58Z","publication_status":"published","dataavailabilitystatement":"The training scripts, trained CACE potentials, and MD input files are available at https://github.com/BingqingCheng/cace-lr-fit.","author":[{"last_name":"Cheng","first_name":"Bingqing","orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing"}],"acknowledgement":"B. C. thanks David Limmer for providing the water slab dataset, and Carolin Faller for the NaCl dataset.","isi":1,"doi":"10.1038/s41524-025-01577-7","file":[{"content_type":"application/pdf","date_created":"2025-04-08T09:34:58Z","access_level":"open_access","relation":"main_file","creator":"dernst","date_updated":"2025-04-08T09:34:58Z","file_id":"19528","file_name":"2025_npjCompMaterials_Cheng.pdf","checksum":"cc99b7407a12139d9b2d8457961935ae","success":1,"file_size":1608315}],"publisher":"Springer Nature","quality_controlled":"1","_id":"19495","date_published":"2025-03-26T00:00:00Z","article_number":"80","das_tickbox":"1","day":"26","researchdata_availability":"unclear","department":[{"_id":"BiCh"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","oa":1,"title":"Latent Ewald summation for machine learning of long-range interactions","article_processing_charge":"Yes","publication_identifier":{"eissn":["2057-3960"]},"tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"}},{"volume":5,"month":"11","year":"2025","publication_status":"published","author":[{"full_name":"Zhu, Yue","last_name":"Zhu","first_name":"Yue"},{"full_name":"Wang, Jing","last_name":"Wang","first_name":"Jing"},{"last_name":"Manoli","first_name":"Gabriele","full_name":"Manoli, Gabriele"},{"full_name":"Zhang, Ye","last_name":"Zhang","first_name":"Ye"},{"last_name":"Chi","first_name":"Dengkai","full_name":"Chi, Dengkai"},{"last_name":"Meili","first_name":"Naika","full_name":"Meili, Naika"},{"last_name":"Qiu","first_name":"Yeshan","full_name":"Qiu, Yeshan"},{"full_name":"Lin, Guo-Shiuan","first_name":"Guo-Shiuan","last_name":"Lin"},{"full_name":"Tan, Puay Yok","first_name":"Puay Yok","last_name":"Tan"},{"full_name":"Burlando, Paolo","first_name":"Paolo","last_name":"Burlando"},{"full_name":"Fatichi, Simone","id":"cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6","last_name":"Fatichi","first_name":"Simone"}],"OA_type":"gold","intvolume":"         5","OA_place":"publisher","date_updated":"2026-08-07T09:56:28Z","article_type":"original","DOAJ_listed":"1","citation":{"ama":"Zhu Y, Wang J, Manoli G, et al. Influence of urban form and function on daytime-nighttime population differences and hazard risk assessments. <i>npj Urban Sustainability</i>. 2025;5. doi:<a href=\"https://doi.org/10.1038/s42949-025-00282-0\">10.1038/s42949-025-00282-0</a>","ieee":"Y. Zhu <i>et al.</i>, “Influence of urban form and function on daytime-nighttime population differences and hazard risk assessments,” <i>npj Urban Sustainability</i>, vol. 5. Springer Nature, 2025.","ista":"Zhu Y, Wang J, Manoli G, Zhang Y, Chi D, Meili N, Qiu Y, Lin G-S, Tan PY, Burlando P, Fatichi S. 2025. Influence of urban form and function on daytime-nighttime population differences and hazard risk assessments. npj Urban Sustainability. 5, 91.","apa":"Zhu, Y., Wang, J., Manoli, G., Zhang, Y., Chi, D., Meili, N., … Fatichi, S. (2025). Influence of urban form and function on daytime-nighttime population differences and hazard risk assessments. <i>Npj Urban Sustainability</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s42949-025-00282-0\">https://doi.org/10.1038/s42949-025-00282-0</a>","short":"Y. Zhu, J. Wang, G. Manoli, Y. Zhang, D. Chi, N. Meili, Y. Qiu, G.-S. Lin, P.Y. Tan, P. Burlando, S. Fatichi, Npj Urban Sustainability 5 (2025).","mla":"Zhu, Yue, et al. “Influence of Urban Form and Function on Daytime-Nighttime Population Differences and Hazard Risk Assessments.” <i>Npj Urban Sustainability</i>, vol. 5, 91, Springer Nature, 2025, doi:<a href=\"https://doi.org/10.1038/s42949-025-00282-0\">10.1038/s42949-025-00282-0</a>.","chicago":"Zhu, Yue, Jing Wang, Gabriele Manoli, Ye Zhang, Dengkai Chi, Naika Meili, Yeshan Qiu, et al. “Influence of Urban Form and Function on Daytime-Nighttime Population Differences and Hazard Risk Assessments.” <i>Npj Urban Sustainability</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1038/s42949-025-00282-0\">https://doi.org/10.1038/s42949-025-00282-0</a>."},"language":[{"iso":"eng"}],"publication":"npj Urban Sustainability","date_created":"2026-07-27T12:30:24Z","scopus_import":"1","oa_version":"Published Version","type":"journal_article","main_file_link":[{"url":"https://doi.org/10.1038/s42949-025-00282-0","open_access":"1"}],"abstract":[{"text":"Neglecting the temporal variations in population distribution can lead to significant discrepancies in exposure estimations for disaster management, especially in the face of increasing natural hazards due to climate change. Effective disaster management necessitates a nuanced understanding of how the urban environment influences the temporal variations in population distribution. This study addresses this knowledge gap by investigating the relationship between the spatial patterns of urban elements and daytime-nighttime population differences across eight European cities. The study reveals a substantial association between urban form indicators and daytime-nighttime population differences. Although the findings suggest that there is no one-size-fits-all set of indicators for different cities, ‘closeness centrality’, which measures the accessibility of a specific location within the overall street network, is identified as a key proxy for daytime-nighttime population differences across all cities analysed, which can be further linked to the accuracy of hazard exposure estimation. These findings can contribute to enhancing urban resilience by offering insights into spatio-temporal population dynamics and considering their implications for disaster management.","lang":"eng"}],"status":"public","day":"17","user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd","oa":1,"title":"Influence of urban form and function on daytime-nighttime population differences and hazard risk assessments","article_processing_charge":"No","publication_identifier":{"eissn":["2661-8001"]},"tmp":{"short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"doi":"10.1038/s42949-025-00282-0","publisher":"Springer Nature","extern":"1","_id":"22501","date_published":"2025-11-17T00:00:00Z","quality_controlled":"1","article_number":"91","das_tickbox":"1"},{"tmp":{"short":"CC BY-NC-ND (4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","image":"/images/cc_by_nc_nd.png"},"publication_identifier":{"eissn":["1091-6490"]},"article_processing_charge":"Yes (in subscription journal)","title":"Cartesian equivariant representations for learning and understanding molecular orbitals","oa":1,"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","department":[{"_id":"BiCh"}],"researchdata_availability":"no","day":"02","das_tickbox":"1","article_number":"e2510235122","quality_controlled":"1","_id":"20702","date_published":"2025-12-02T00:00:00Z","publisher":"National Academy of Sciences","file":[{"success":1,"checksum":"58051539a884c7a97306fd3afdb539ac","date_updated":"2025-12-01T08:41:32Z","file_name":"2025_PNAS_King.pdf","file_id":"20719","file_size":27607870,"date_created":"2025-12-01T08:41:32Z","content_type":"application/pdf","relation":"main_file","creator":"dernst","access_level":"open_access"}],"acknowledgement":"This work is supported as part of the Catalyst Design for Decarbonization Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under award no. DE-SC0023383. We thank the Research Computing Center at the University of Chicago and for access to computational resources. Additionally, this research used the Savio computational cluster resource provided by the Berkeley Research Computing program at the University of California (UC), Berkeley (supported by the UC Berkeley Chancellor, Vice Chancellor for Research, and Chief Information Officer). Furthermore, we thank Matthew Hennefarth and Matt Hermes for useful discussions.","doi":"10.1073/pnas.2510235122","author":[{"full_name":"King, Daniel S.","first_name":"Daniel S.","last_name":"King"},{"full_name":"Grzenda, Daniel","first_name":"Daniel","last_name":"Grzenda"},{"full_name":"Zhu, Ray","last_name":"Zhu","first_name":"Ray"},{"last_name":"Hudson","first_name":"Nathaniel","full_name":"Hudson, Nathaniel"},{"full_name":"Foster, Ian","last_name":"Foster","first_name":"Ian"},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","first_name":"Bingqing","orcid":"0000-0002-3584-9632","last_name":"Cheng"},{"first_name":"Laura","last_name":"Gagliardi","full_name":"Gagliardi, Laura"}],"dataavailabilitystatement":"Code has been deposited to https://github.com/GagliardiGroup/CEONet (83). Data has been deposited to https://doi.org/10.5281/zenodo.16934624 (84).","pmid":1,"file_date_updated":"2025-12-01T08:41:32Z","publication_status":"published","year":"2025","month":"12","volume":122,"issue":"48","related_material":{"link":[{"relation":"software","url":"https://github.com/GagliardiGroup/CEONet "}]},"has_accepted_license":"1","external_id":{"pmid":["41269783"]},"status":"public","abstract":[{"lang":"eng","text":"Qualitative and quantitative orbital properties such as bonding/antibonding character, localization, and orbital energies are critical to how chemists understand reactivity, catalysis, and excited-state behavior. Despite this, representations of orbitals in deep learning models have been very underdeveloped relative to representations of molecular geometries and Hamiltonians. Here, we apply state-of-the-art equivariant deep learning architectures to the task of assigning global labels to orbitals, namely energies characterizations, given the molecular coefficients from Hartree–Fock or density functional theory. The architecture we have developed, the Cartesian Equivariant Orbital Network (CEONET), shows how molecular orbital coefficients are readily featurized as equivariant node features common to all graph-based machine-learned potentials. We find that CEONET performs well at predicting difficult quantitative labels such as the orbital energy and orbital entropy. Furthermore, we find that the CEONET representation provides an intuitive latent space for differentiating orbital character for the qualitative assignment of e.g. bonding or antibonding character. In addition to providing a useful representation for further integrating deep learning with electronic structure theory, we expect CEONET to be useful for automatizing and interpreting the results of advanced electronic structure methods such as complete active space self-consistent field theory. In particular, the ability of CEONET to infer multireference character via the orbital entropy paves the way toward the machine-learned selection of active spaces."}],"corr_author":"1","type":"journal_article","oa_version":"Published Version","date_created":"2025-11-30T23:02:06Z","scopus_import":"1","publication":"Proceedings of the National Academy of Sciences","language":[{"iso":"eng"}],"article_type":"original","citation":{"apa":"King, D. S., Grzenda, D., Zhu, R., Hudson, N., Foster, I., Cheng, B., &#38; Gagliardi, L. (2025). Cartesian equivariant representations for learning and understanding molecular orbitals. <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences. <a href=\"https://doi.org/10.1073/pnas.2510235122\">https://doi.org/10.1073/pnas.2510235122</a>","ieee":"D. S. King <i>et al.</i>, “Cartesian equivariant representations for learning and understanding molecular orbitals,” <i>Proceedings of the National Academy of Sciences</i>, vol. 122, no. 48. National Academy of Sciences, 2025.","ista":"King DS, Grzenda D, Zhu R, Hudson N, Foster I, Cheng B, Gagliardi L. 2025. Cartesian equivariant representations for learning and understanding molecular orbitals. Proceedings of the National Academy of Sciences. 122(48), e2510235122.","ama":"King DS, Grzenda D, Zhu R, et al. Cartesian equivariant representations for learning and understanding molecular orbitals. <i>Proceedings of the National Academy of Sciences</i>. 2025;122(48). doi:<a href=\"https://doi.org/10.1073/pnas.2510235122\">10.1073/pnas.2510235122</a>","mla":"King, Daniel S., et al. “Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals.” <i>Proceedings of the National Academy of Sciences</i>, vol. 122, no. 48, e2510235122, National Academy of Sciences, 2025, doi:<a href=\"https://doi.org/10.1073/pnas.2510235122\">10.1073/pnas.2510235122</a>.","short":"D.S. King, D. Grzenda, R. Zhu, N. Hudson, I. Foster, B. Cheng, L. Gagliardi, Proceedings of the National Academy of Sciences 122 (2025).","chicago":"King, Daniel S., Daniel Grzenda, Ray Zhu, Nathaniel Hudson, Ian Foster, Bingqing Cheng, and Laura Gagliardi. “Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals.” <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences, 2025. <a href=\"https://doi.org/10.1073/pnas.2510235122\">https://doi.org/10.1073/pnas.2510235122</a>."},"supplementarymaterial":"no","ddc":["540"],"date_updated":"2026-08-07T10:27:53Z","intvolume":"       122","OA_place":"publisher","OA_type":"hybrid"}]