---
OA_place: repository
_id: '19552'
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."
acknowledgement: "JH gratefully acknowledges partial financial support by the ERC
Advanced\r\nGrant “RMTBeyond” No. 101020331."
article_processing_charge: No
arxiv: 1
author:
- first_name: Sven Joscha
full_name: Henheik, Sven Joscha
id: 31d731d7-d235-11ea-ad11-b50331c8d7fb
last_name: Henheik
orcid: 0000-0003-1106-327X
- first_name: Bipul
full_name: Poudyal, Bipul
last_name: Poudyal
- first_name: Roderich
full_name: Tumulka, Roderich
last_name: Tumulka
citation:
ama: Henheik SJ, Poudyal B, Tumulka R. How a space-time singularity helps remove
the ultraviolet divergence problem. arXiv. doi:10.48550/arXiv.2409.00677
apa: Henheik, S. J., Poudyal, B., & Tumulka, R. (n.d.). How a space-time singularity
helps remove the ultraviolet divergence problem. arXiv. https://doi.org/10.48550/arXiv.2409.00677
chicago: Henheik, Sven Joscha, Bipul Poudyal, and Roderich Tumulka. “How a Space-Time
Singularity Helps Remove the Ultraviolet Divergence Problem.” ArXiv, n.d.
https://doi.org/10.48550/arXiv.2409.00677.
ieee: S. J. Henheik, B. Poudyal, and R. Tumulka, “How a space-time singularity helps
remove the ultraviolet divergence problem,” arXiv. .
ista: Henheik SJ, Poudyal B, Tumulka R. How a space-time singularity helps remove
the ultraviolet divergence problem. arXiv, 10.48550/arXiv.2409.00677.
mla: Henheik, Sven Joscha, et al. “How a Space-Time Singularity Helps Remove the
Ultraviolet Divergence Problem.” ArXiv, doi:10.48550/arXiv.2409.00677.
short: S.J. Henheik, B. Poudyal, R. Tumulka, ArXiv (n.d.).
corr_author: '1'
date_created: 2025-04-11T12:07:25Z
date_published: 2025-02-28T00:00:00Z
date_updated: 2026-07-29T13:18:16Z
day: '28'
department:
- _id: LaEr
doi: 10.48550/arXiv.2409.00677
ec_funded: 1
external_id:
arxiv:
- '2409.00677'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2409.00677
month: '02'
oa: 1
oa_version: Preprint
project:
- _id: 62796744-2b32-11ec-9570-940b20777f1d
call_identifier: H2020
grant_number: '101020331'
name: Random matrices beyond Wigner-Dyson-Mehta
publication: arXiv
publication_status: draft
related_material:
record:
- id: '19540'
relation: dissertation_contains
status: public
status: public
title: How a space-time singularity helps remove the ultraviolet divergence problem
type: preprint
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
year: '2025'
...
---
OA_place: publisher
OA_type: gold
_id: '22450'
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."
article_processing_charge: No
article_type: original
author:
- first_name: Dengkai
full_name: Chi, Dengkai
last_name: Chi
- first_name: Gabriele
full_name: Manoli, Gabriele
last_name: Manoli
- first_name: Brenda
full_name: Lin, Brenda
last_name: Lin
- first_name: Raf
full_name: Aerts, Raf
last_name: Aerts
- first_name: Jun
full_name: Yang, Jun
last_name: Yang
- first_name: Amy
full_name: Hahs, Amy
last_name: Hahs
- first_name: Daniel
full_name: Richards, Daniel
last_name: Richards
- first_name: Naika
full_name: Meili, Naika
last_name: Meili
- first_name: Yue
full_name: Zhu, Yue
last_name: Zhu
- first_name: Yeshan
full_name: Qiu, Yeshan
last_name: Qiu
- first_name: Jing
full_name: Wang, Jing
last_name: Wang
- first_name: Paolo
full_name: Burlando, Paolo
last_name: Burlando
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
- first_name: Puay Yok
full_name: Tan, Puay Yok
last_name: Tan
citation:
ama: 'Chi D, Manoli G, Lin B, et al. Residential tree canopy configuration and mortality
in 6 million Swiss adults: A longitudinal study. The Lancet Planetary Health.
2025;9(3):e186-e195. doi:10.1016/s2542-5196(25)00022-1'
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. The Lancet Planetary Health. Elsevier. https://doi.org/10.1016/s2542-5196(25)00022-1'
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.” The Lancet Planetary Health.
Elsevier, 2025. https://doi.org/10.1016/s2542-5196(25)00022-1.'
ieee: 'D. Chi et al., “Residential tree canopy configuration and mortality
in 6 million Swiss adults: A longitudinal study,” The Lancet Planetary Health,
vol. 9, no. 3. Elsevier, pp. e186–e195, 2025.'
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.'
mla: 'Chi, Dengkai, et al. “Residential Tree Canopy Configuration and Mortality
in 6 Million Swiss Adults: A Longitudinal Study.” The Lancet Planetary Health,
vol. 9, no. 3, Elsevier, 2025, pp. e186–95, doi:10.1016/s2542-5196(25)00022-1.'
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.
das_tickbox: '1'
date_created: 2026-07-27T12:30:23Z
date_published: 2025-03-01T00:00:00Z
date_updated: 2026-07-30T11:57:46Z
day: '01'
ddc:
- '550'
doi: 10.1016/s2542-5196(25)00022-1
extern: '1'
has_accepted_license: '1'
intvolume: ' 9'
issue: '3'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1016/S2542-5196(25)00022-1
month: '03'
oa: 1
oa_version: Published Version
page: e186-e195
publication: The Lancet Planetary Health
publication_identifier:
eissn:
- 2542-5196
publication_status: published
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Residential tree canopy configuration and mortality in 6 million Swiss adults:
A longitudinal study'
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 9
year: '2025'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
PlanS_conform: '1'
_id: '22469'
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.
article_processing_charge: No
article_type: original
author:
- first_name: Yue
full_name: Zhu, Yue
last_name: Zhu
- first_name: Paolo
full_name: Burlando, Paolo
last_name: Burlando
- first_name: Puay Yok
full_name: Tan, Puay Yok
last_name: Tan
- first_name: Christian
full_name: Geiß, Christian
last_name: Geiß
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
citation:
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. Natural
Hazards and Earth System Sciences. 2025;25(7):2271-2286. doi:10.5194/nhess-25-2271-2025
apa: Zhu, Y., Burlando, P., Tan, P. Y., 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. Copernicus Publications.
https://doi.org/10.5194/nhess-25-2271-2025
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.” Natural Hazards and Earth System Sciences. Copernicus
Publications, 2025. https://doi.org/10.5194/nhess-25-2271-2025.
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,” Natural Hazards and Earth System Sciences, vol. 25, no. 7. Copernicus
Publications, pp. 2271–2286, 2025.
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.
mla: Zhu, Yue, et al. “Improving Pluvial Flood Simulations with a Multi-Source Digital
Elevation Model Super-Resolution Method.” Natural Hazards and Earth System
Sciences, vol. 25, no. 7, Copernicus Publications, 2025, pp. 2271–86, doi:10.5194/nhess-25-2271-2025.
short: Y. Zhu, P. Burlando, P.Y. Tan, C. Geiß, S. Fatichi, Natural Hazards and Earth
System Sciences 25 (2025) 2271–2286.
das_tickbox: '1'
date_created: 2026-07-27T12:30:23Z
date_published: 2025-07-08T00:00:00Z
date_updated: 2026-07-30T11:49:35Z
day: '08'
ddc:
- '550'
doi: 10.5194/nhess-25-2271-2025
extern: '1'
has_accepted_license: '1'
intvolume: ' 25'
issue: '7'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.5194/nhess-25-2271-2025
month: '07'
oa: 1
oa_version: Published Version
page: 2271-2286
publication: Natural Hazards and Earth System Sciences
publication_identifier:
eissn:
- 1684-9981
issn:
- 1561-8633
publication_status: published
publisher: Copernicus Publications
quality_controlled: '1'
scopus_import: '1'
status: public
title: Improving pluvial flood simulations with a multi-source digital elevation model
super-resolution method
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 25
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
_id: '22463'
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.'
article_number: '110682'
article_processing_charge: No
article_type: original
author:
- first_name: Fuxiao
full_name: Jiang, Fuxiao
last_name: Jiang
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
- first_name: Gianalberto
full_name: Losapio, Gianalberto
last_name: Losapio
- first_name: Nadav
full_name: Peleg, Nadav
last_name: Peleg
citation:
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. Agricultural and
Forest Meteorology. 2025;372. doi:10.1016/j.agrformet.2025.110682
apa: 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. Elsevier. https://doi.org/10.1016/j.agrformet.2025.110682
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.” Agricultural and Forest Meteorology. Elsevier, 2025.
https://doi.org/10.1016/j.agrformet.2025.110682.
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,”
Agricultural and Forest Meteorology, vol. 372. Elsevier, 2025.
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.
mla: Jiang, Fuxiao, et al. “Future Glacier Retreat and Forest Expansion in the Swiss
Alps Provide Limited Benefits for Carbon Sinks.” Agricultural and Forest Meteorology,
vol. 372, 110682, Elsevier, 2025, doi:10.1016/j.agrformet.2025.110682.
short: F. Jiang, S. Fatichi, G. Losapio, N. Peleg, Agricultural and Forest Meteorology
372 (2025).
das_tickbox: '1'
date_created: 2026-07-27T12:30:23Z
date_published: 2025-09-15T00:00:00Z
date_updated: 2026-07-30T11:52:23Z
day: '15'
ddc:
- '550'
doi: 10.1016/j.agrformet.2025.110682
extern: '1'
has_accepted_license: '1'
intvolume: ' 372'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1016/j.agrformet.2025.110682
month: '09'
oa: 1
oa_version: Published Version
publication: Agricultural and Forest Meteorology
publication_identifier:
eissn:
- 1873-2240
issn:
- 0168-1923
publication_status: published
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: Future glacier retreat and forest expansion in the Swiss Alps provide limited
benefits for carbon sinks
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 372
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '22462'
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.
article_number: e70650
article_processing_charge: No
article_type: original
author:
- first_name: Ziyan
full_name: Zhang, Ziyan
last_name: Zhang
- first_name: Gregory
full_name: Jones, Gregory
last_name: Jones
- first_name: Salvatore
full_name: Calabrese, Salvatore
last_name: Calabrese
- first_name: Matteo
full_name: Bertagni, Matteo
last_name: Bertagni
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
- first_name: Bonnie
full_name: Waring, Bonnie
last_name: Waring
- first_name: Athanasios
full_name: Paschalis, Athanasios
last_name: Paschalis
citation:
ama: Zhang Z, Jones G, Calabrese S, et al. An integrated modelling framework to
determine terrestrial carbon dioxide removal via enhanced rock weathering. Global
Change Biology. 2025;31(12). doi:10.1111/gcb.70650
apa: 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.
Wiley. https://doi.org/10.1111/gcb.70650
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.”
Global Change Biology. Wiley, 2025. https://doi.org/10.1111/gcb.70650.
ieee: Z. Zhang et al., “An integrated modelling framework to determine terrestrial
carbon dioxide removal via enhanced rock weathering,” Global Change Biology,
vol. 31, no. 12. Wiley, 2025.
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.
mla: Zhang, Ziyan, et al. “An Integrated Modelling Framework to Determine Terrestrial
Carbon Dioxide Removal via Enhanced Rock Weathering.” Global Change Biology,
vol. 31, no. 12, e70650, Wiley, 2025, doi:10.1111/gcb.70650.
short: Z. Zhang, G. Jones, S. Calabrese, M. Bertagni, S. Fatichi, B. Waring, A.
Paschalis, Global Change Biology 31 (2025).
das_tickbox: '1'
date_created: 2026-07-27T12:30:23Z
date_published: 2025-12-01T00:00:00Z
date_updated: 2026-07-30T11:54:40Z
day: '01'
ddc:
- '550'
doi: 10.1111/gcb.70650
extern: '1'
has_accepted_license: '1'
intvolume: ' 31'
issue: '12'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1111/gcb.70650
month: '12'
oa: 1
oa_version: Published Version
publication: Global Change Biology
publication_identifier:
eissn:
- 1365-2486
issn:
- 1354-1013
publication_status: published
publisher: Wiley
quality_controlled: '1'
scopus_import: '1'
status: public
title: An integrated modelling framework to determine terrestrial carbon dioxide removal
via enhanced rock weathering
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 31
year: '2025'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
PlanS_conform: '1'
_id: '22483'
abstract:
- lang: eng
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&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.
article_number: e2024EF005183
article_processing_charge: No
article_type: original
author:
- first_name: Athanasios
full_name: Paschalis, Athanasios
last_name: Paschalis
- first_name: Sara
full_name: Bonetti, Sara
last_name: Bonetti
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
citation:
ama: Paschalis A, Bonetti S, Fatichi S. Controls of ecohydrological grassland dynamics
in agrivoltaic systems. Earth’s Future. 2025;13(3). doi:10.1029/2024ef005183
apa: Paschalis, A., Bonetti, S., & Fatichi, S. (2025). Controls of ecohydrological
grassland dynamics in agrivoltaic systems. Earth’s Future. American Geophysical
Union. https://doi.org/10.1029/2024ef005183
chicago: Paschalis, Athanasios, Sara Bonetti, and Simone Fatichi. “Controls of Ecohydrological
Grassland Dynamics in Agrivoltaic Systems.” Earth’s Future. American Geophysical
Union, 2025. https://doi.org/10.1029/2024ef005183.
ieee: A. Paschalis, S. Bonetti, and S. Fatichi, “Controls of ecohydrological grassland
dynamics in agrivoltaic systems,” Earth’s Future, vol. 13, no. 3. American
Geophysical Union, 2025.
ista: Paschalis A, Bonetti S, Fatichi S. 2025. Controls of ecohydrological grassland
dynamics in agrivoltaic systems. Earth’s Future. 13(3), e2024EF005183.
mla: Paschalis, Athanasios, et al. “Controls of Ecohydrological Grassland Dynamics
in Agrivoltaic Systems.” Earth’s Future, vol. 13, no. 3, e2024EF005183,
American Geophysical Union, 2025, doi:10.1029/2024ef005183.
short: A. Paschalis, S. Bonetti, S. Fatichi, Earth’s Future 13 (2025).
das_tickbox: '1'
date_created: 2026-07-27T12:30:23Z
date_published: 2025-03-01T00:00:00Z
date_updated: 2026-07-30T11:46:07Z
day: '01'
ddc:
- '550'
doi: 10.1029/2024ef005183
extern: '1'
has_accepted_license: '1'
intvolume: ' 13'
issue: '3'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1029/2024EF005183
month: '03'
oa: 1
oa_version: Published Version
publication: Earth's Future
publication_identifier:
eissn:
- 2328-4277
publication_status: published
publisher: American Geophysical Union
quality_controlled: '1'
scopus_import: '1'
status: public
title: Controls of ecohydrological grassland dynamics in agrivoltaic systems
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 13
year: '2025'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
PlanS_conform: '1'
_id: '22431'
abstract:
- lang: eng
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 (>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.
article_number: '434'
article_processing_charge: No
article_type: original
author:
- first_name: Catriona L.
full_name: Fyffe, Catriona L.
last_name: Fyffe
- first_name: Emily
full_name: Potter, Emily
last_name: Potter
- first_name: Evan
full_name: Miles, Evan
last_name: Miles
- first_name: Thomas E.
full_name: Shaw, Thomas E.
last_name: Shaw
- first_name: Michael
full_name: McCarthy, Michael
last_name: McCarthy
- first_name: Andrew
full_name: Orr, Andrew
last_name: Orr
- first_name: Edwin
full_name: Loarte, Edwin
last_name: Loarte
- first_name: Katy
full_name: Medina, Katy
last_name: Medina
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
- first_name: Rob
full_name: Hellström, Rob
last_name: Hellström
- first_name: Michel
full_name: Baraer, Michel
last_name: Baraer
- first_name: Emilio
full_name: Mateo, Emilio
last_name: Mateo
- first_name: Alejo
full_name: Cochachin, Alejo
last_name: Cochachin
- first_name: Matthew
full_name: Westoby, Matthew
last_name: Westoby
- first_name: Francesca
full_name: Pellicciotti, Francesca
last_name: Pellicciotti
citation:
ama: Fyffe CL, Potter E, Miles E, et al. Thin and ephemeral snow shapes melt and
runoff dynamics in the Peruvian Andes. Communications Earth & Environment.
2025;6. doi:10.1038/s43247-025-02379-x
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. Communications Earth & Environment. Springer
Nature. https://doi.org/10.1038/s43247-025-02379-x
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.” Communications Earth & Environment.
Springer Nature, 2025. https://doi.org/10.1038/s43247-025-02379-x.
ieee: C. L. Fyffe et al., “Thin and ephemeral snow shapes melt and runoff
dynamics in the Peruvian Andes,” Communications Earth & Environment,
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 & Environment. 6, 434.
mla: Fyffe, Catriona L., et al. “Thin and Ephemeral Snow Shapes Melt and Runoff
Dynamics in the Peruvian Andes.” Communications Earth & Environment,
vol. 6, 434, Springer Nature, 2025, doi:10.1038/s43247-025-02379-x.
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 & Environment 6 (2025).
das_tickbox: '1'
date_created: 2026-07-27T12:30:23Z
date_published: 2025-06-05T00:00:00Z
date_updated: 2026-08-03T13:31:18Z
day: '05'
ddc:
- '550'
doi: 10.1038/s43247-025-02379-x
extern: '1'
external_id:
pmid:
- '40486185'
intvolume: ' 6'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1038/s43247-025-02379-x
month: '06'
oa: 1
oa_version: Published Version
pmid: 1
publication: Communications Earth & Environment
publication_identifier:
eissn:
- 2662-4435
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
scopus_import: '1'
status: public
title: Thin and ephemeral snow shapes melt and runoff dynamics in the Peruvian Andes
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 6
year: '2025'
...
---
OA_place: publisher
OA_type: gold
_id: '22438'
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.
article_number: e2025WR040260
article_processing_charge: No
article_type: original
author:
- first_name: Taiqi
full_name: Lian, Taiqi
last_name: Lian
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
- first_name: Manfred
full_name: Stähli, Manfred
last_name: Stähli
- first_name: Sara
full_name: Bonetti, Sara
last_name: Bonetti
citation:
ama: Lian T, Fatichi S, Stähli M, Bonetti S. Assessing spatial patterns of carbon
and nutrient dynamics in catchments of complex topography. Water Resources
Research. 2025;61(10). doi:10.1029/2025wr040260
apa: 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. American Geophysical Union. https://doi.org/10.1029/2025wr040260
chicago: Lian, Taiqi, Simone Fatichi, Manfred Stähli, and Sara Bonetti. “Assessing
Spatial Patterns of Carbon and Nutrient Dynamics in Catchments of Complex Topography.”
Water Resources Research. American Geophysical Union, 2025. https://doi.org/10.1029/2025wr040260.
ieee: T. Lian, S. Fatichi, M. Stähli, and S. Bonetti, “Assessing spatial patterns
of carbon and nutrient dynamics in catchments of complex topography,” Water
Resources Research, vol. 61, no. 10. American Geophysical Union, 2025.
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.” Water Resources Research, vol. 61,
no. 10, e2025WR040260, American Geophysical Union, 2025, doi:10.1029/2025wr040260.
short: T. Lian, S. Fatichi, M. Stähli, S. Bonetti, Water Resources Research 61 (2025).
das_tickbox: '1'
date_created: 2026-07-27T12:30:23Z
date_published: 2025-10-01T00:00:00Z
date_updated: 2026-08-03T13:54:32Z
day: '01'
ddc:
- '550'
doi: 10.1029/2025wr040260
extern: '1'
intvolume: ' 61'
issue: '10'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1029/2025WR040260
month: '10'
oa: 1
oa_version: Published Version
publication: Water Resources Research
publication_identifier:
eissn:
- 1944-7973
issn:
- 0043-1397
publication_status: published
publisher: American Geophysical Union
quality_controlled: '1'
scopus_import: '1'
status: public
title: Assessing spatial patterns of carbon and nutrient dynamics in catchments of
complex topography
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: ba8df636-2132-11f1-aed0-ed93e2281fdd
volume: 61
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
_id: '19785'
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.'
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.
article_number: '054122'
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Bor
full_name: Kavcic, Bor
id: 350F91D2-F248-11E8-B48F-1D18A9856A87
last_name: Kavcic
orcid: 0000-0001-6041-254X
- first_name: Gašper
full_name: Tkačik, Gašper
id: 3D494DCA-F248-11E8-B48F-1D18A9856A87
last_name: Tkačik
orcid: 0000-0002-6699-1455
citation:
ama: Kavcic B, Tkačik G. Token-driven totally asymmetric simple exclusion processes.
Physical Review E. 2025;111(5). doi:10.1103/physreve.111.054122
apa: Kavcic, B., & Tkačik, G. (2025). Token-driven totally asymmetric simple
exclusion processes. Physical Review E. American Physical Society. https://doi.org/10.1103/physreve.111.054122
chicago: Kavcic, Bor, and Gašper Tkačik. “Token-Driven Totally Asymmetric Simple
Exclusion Processes.” Physical Review E. American Physical Society, 2025.
https://doi.org/10.1103/physreve.111.054122.
ieee: B. Kavcic and G. Tkačik, “Token-driven totally asymmetric simple exclusion
processes,” Physical Review E, vol. 111, no. 5. American Physical Society,
2025.
ista: Kavcic B, Tkačik G. 2025. Token-driven totally asymmetric simple exclusion
processes. Physical Review E. 111(5), 054122.
mla: Kavcic, Bor, and Gašper Tkačik. “Token-Driven Totally Asymmetric Simple Exclusion
Processes.” Physical Review E, vol. 111, no. 5, 054122, American Physical
Society, 2025, doi:10.1103/physreve.111.054122.
short: B. Kavcic, G. Tkačik, Physical Review E 111 (2025).
corr_author: '1'
date_created: 2025-06-03T09:01:55Z
date_published: 2025-05-19T00:00:00Z
date_updated: 2026-08-04T08:34:22Z
day: '19'
ddc:
- '570'
department:
- _id: GaTk
doi: 10.1103/physreve.111.054122
external_id:
isi:
- '001496415600007'
file:
- access_level: open_access
checksum: e8851ccd7cd0525c08c7308710413e74
content_type: application/pdf
creator: dernst
date_created: 2025-06-03T09:18:20Z
date_updated: 2025-06-03T09:18:20Z
file_id: '19787'
file_name: 2025_PhysRevE_Kavcic.pdf
file_size: 2766143
relation: main_file
success: 1
file_date_updated: 2025-06-03T09:18:20Z
has_accepted_license: '1'
intvolume: ' 111'
isi: 1
issue: '5'
language:
- iso: eng
month: '05'
oa: 1
oa_version: Published Version
publication: Physical Review E
publication_identifier:
eissn:
- 2470-0053
issn:
- 2470-0045
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
record:
- id: '19658'
relation: research_data
status: public
- id: '10579'
relation: earlier_version
status: public
scopus_import: '1'
status: public
title: Token-driven totally asymmetric simple exclusion processes
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 111
year: '2025'
...
---
_id: '20641'
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. '
acknowledged_ssus:
- _id: NMR
- _id: LifeSc
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."
article_processing_charge: No
author:
- first_name: Lea Marie
full_name: Becker, Lea Marie
id: 36336939-eb97-11eb-a6c2-c83f1214ca79
last_name: Becker
orcid: 0000-0002-6401-5151
- first_name: Paul
full_name: Schanda, Paul
id: 7B541462-FAF6-11E9-A490-E8DFE5697425
last_name: Schanda
orcid: 0000-0002-9350-7606
citation:
ama: Becker LM, Schanda P. Data for “Aromatic Ring Flips Reveal Reshaping of Protein
Dynamics in Crystals and Complexes.” 2025. doi:10.15479/AT-ISTA-20641
apa: Becker, L. M., & Schanda, P. (2025). Data for “Aromatic Ring Flips Reveal
Reshaping of Protein Dynamics in Crystals and Complexes.” Institute of Science
and Technology Austria. https://doi.org/10.15479/AT-ISTA-20641
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. https://doi.org/10.15479/AT-ISTA-20641.
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.
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, 10.15479/AT-ISTA-20641.
mla: 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, doi:10.15479/AT-ISTA-20641.
short: L.M. Becker, P. Schanda, (2025).
contributor:
- contributor_type: researcher
first_name: 'Haohao '
last_name: Fu
- contributor_type: researcher
first_name: Benjamin
id: 71cda2f3-e604-11ee-a1df-da10587eda3f
last_name: Tatman
- contributor_type: researcher
first_name: Matthias
last_name: Dreydoppel
- contributor_type: researcher
first_name: Anna
id: 9fb2a840-89e1-11ee-a8b7-cc5c7ba62471
last_name: Kapitonova
- contributor_type: researcher
first_name: Daniel
id: 302BADF6-85FC-11EA-9E3B-B9493DDC885E
last_name: Balazs
orcid: 0000-0001-7597-043X
- contributor_type: researcher
first_name: Ulrich
last_name: Weininger
- contributor_type: researcher
first_name: Sylvain
last_name: Engilberge
- contributor_type: researcher
first_name: Christophe
last_name: Chipot
corr_author: '1'
date_created: 2025-11-13T09:29:58Z
date_published: 2025-11-18T00:00:00Z
date_updated: 2026-08-04T09:32:44Z
day: '18'
ddc:
- '572'
department:
- _id: GradSch
- _id: PaSc
doi: 10.15479/AT-ISTA-20641
file:
- access_level: open_access
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creator: lbecker
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date_updated: 2026-02-17T10:16:57Z
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file_name: README.pdf
file_size: 191376
relation: table_of_contents
file_date_updated: 2026-02-17T10:16:57Z
has_accepted_license: '1'
month: '11'
oa: 1
oa_version: Published Version
project:
- _id: 7be609c4-9f16-11ee-852c-85015ce2b9b0
grant_number: '26777'
name: Exploring protein dynamics by solid-state MAS NMR through specific labeling
approaches
publisher: Institute of Science and Technology Austria
related_material:
record:
- id: '21145'
relation: later_version
status: public
- id: '22105'
relation: used_in_publication
status: public
status: public
title: Data for "Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals
and Complexes"
tmp:
image: /images/cc_by_nc.png
legal_code_url: https://creativecommons.org/licenses/by-nc/4.0/legalcode
name: Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)
short: CC BY-NC (4.0)
type: research_data
user_id: 68b8ca59-c5b3-11ee-8790-cd641c68093d
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
_id: '18705'
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].
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."
article_processing_charge: Yes (via OA deal)
article_type: original
arxiv: 1
author:
- first_name: Jakob
full_name: Glas, Jakob
id: d6423cba-dc74-11ea-a0a7-ee61689ff5fb
last_name: Glas
- first_name: Leonhard
full_name: Hochfilzer, Leonhard
last_name: Hochfilzer
citation:
ama: Glas J, Hochfilzer L. On a question of Davenport and diagonal cubic forms over
Fq(t). Mathematische Annalen. 2025;391:5485-5533. doi:10.1007/s00208-024-03035-z
apa: Glas, J., & Hochfilzer, L. (2025). On a question of Davenport and diagonal
cubic forms over Fq(t). Mathematische Annalen. Springer Nature. https://doi.org/10.1007/s00208-024-03035-z
chicago: Glas, Jakob, and Leonhard Hochfilzer. “On a Question of Davenport and Diagonal
Cubic Forms over Fq(T).” Mathematische Annalen. Springer Nature, 2025.
https://doi.org/10.1007/s00208-024-03035-z.
ieee: J. Glas and L. Hochfilzer, “On a question of Davenport and diagonal cubic
forms over Fq(t),” Mathematische Annalen, vol. 391. Springer Nature, pp.
5485–5533, 2025.
ista: Glas J, Hochfilzer L. 2025. On a question of Davenport and diagonal cubic
forms over Fq(t). Mathematische Annalen. 391, 5485–5533.
mla: Glas, Jakob, and Leonhard Hochfilzer. “On a Question of Davenport and Diagonal
Cubic Forms over Fq(T).” Mathematische Annalen, vol. 391, Springer Nature,
2025, pp. 5485–533, doi:10.1007/s00208-024-03035-z.
short: J. Glas, L. Hochfilzer, Mathematische Annalen 391 (2025) 5485–5533.
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: "Data sharing is not applicable to this article as no datasets
were generated or analysed\r\nduring the current study."
date_created: 2024-12-22T23:01:48Z
date_published: 2025-04-01T00:00:00Z
date_updated: 2026-08-06T10:33:33Z
day: '01'
ddc:
- '510'
department:
- _id: TiBr
doi: 10.1007/s00208-024-03035-z
external_id:
arxiv:
- '2208.05422'
isi:
- '001376740400001'
file:
- access_level: open_access
checksum: dcf57a8b01332c36e0cf2b0d1aeecb36
content_type: application/pdf
creator: dernst
date_created: 2025-04-16T09:38:55Z
date_updated: 2025-04-16T09:38:55Z
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file_name: 2025_MathAnnalen_Glas.pdf
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file_date_updated: 2025-04-16T09:38:55Z
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language:
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month: '04'
oa: 1
oa_version: Published Version
page: 5485-5533
publication: Mathematische Annalen
publication_identifier:
eissn:
- 1432-1807
issn:
- 0025-5831
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
related_material:
record:
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relation: earlier_version
status: public
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: On a question of Davenport and diagonal cubic forms over Fq(t)
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 391
year: '2025'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '18820'
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.'
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.).
article_number: '270'
article_processing_charge: Yes
article_type: original
author:
- first_name: Romina
full_name: Wild, Romina
last_name: Wild
- first_name: Felix
full_name: Wodaczek, Felix
id: 8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e
last_name: Wodaczek
orcid: 0009-0000-1457-795X
- first_name: Vittorio
full_name: Del Tatto, Vittorio
last_name: Del Tatto
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
- first_name: Alessandro
full_name: Laio, Alessandro
last_name: Laio
citation:
ama: Wild R, Wodaczek F, Del Tatto V, Cheng B, Laio A. Automatic feature selection
and weighting in molecular systems using Differentiable Information Imbalance.
Nature Communications. 2025;16. doi:10.1038/s41467-024-55449-7
apa: 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. Springer Nature. https://doi.org/10.1038/s41467-024-55449-7
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.” Nature Communications. Springer Nature, 2025. https://doi.org/10.1038/s41467-024-55449-7.
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,” Nature Communications, vol. 16. Springer Nature, 2025.
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.
mla: Wild, Romina, et al. “Automatic Feature Selection and Weighting in Molecular
Systems Using Differentiable Information Imbalance.” Nature Communications,
vol. 16, 270, Springer Nature, 2025, doi:10.1038/s41467-024-55449-7.
short: R. Wild, F. Wodaczek, V. Del Tatto, B. Cheng, A. Laio, Nature Communications
16 (2025).
das_tickbox: '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.'
date_created: 2025-01-12T23:04:00Z
date_published: 2025-01-02T00:00:00Z
date_updated: 2026-08-07T09:43:12Z
day: '02'
ddc:
- '570'
department:
- _id: AnSa
- _id: BiCh
doi: 10.1038/s41467-024-55449-7
external_id:
isi:
- '001389959100009'
pmid:
- '39747013'
file:
- access_level: open_access
checksum: b3d0f3568d9a87c494cf231a5324029a
content_type: application/pdf
creator: dernst
date_created: 2025-01-14T06:59:25Z
date_updated: 2025-01-14T06:59:25Z
file_id: '18846'
file_name: 2025_NatureComm_Wild.pdf
file_size: 1216738
relation: main_file
success: 1
file_date_updated: 2025-01-14T06:59:25Z
has_accepted_license: '1'
intvolume: ' 16'
isi: 1
language:
- iso: eng
month: '01'
oa: 1
oa_version: Published Version
pmid: 1
publication: Nature Communications
publication_identifier:
eissn:
- 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: no
title: Automatic feature selection and weighting in molecular systems using Differentiable
Information Imbalance
tmp:
image: /images/cc_by_nc_nd.png
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)
short: CC BY-NC-ND (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 16
year: '2025'
...
---
OA_place: repository
OA_type: green
_id: '20926'
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.
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.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Dongjin
full_name: Kim, Dongjin
last_name: Kim
- first_name: Xiaoyu
full_name: Wang, Xiaoyu
id: 8dff9c62-32b0-11ee-9fa8-fc73025e10f3
last_name: Wang
- first_name: Santiago
full_name: Vargas, Santiago
last_name: Vargas
- first_name: Peichen
full_name: Zhong, Peichen
last_name: Zhong
- first_name: Daniel S.
full_name: King, Daniel S.
last_name: King
- first_name: Theo Jaffrelot
full_name: Inizan, Theo Jaffrelot
last_name: Inizan
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Kim D, Wang X, Vargas S, et al. A universal augmentation framework for long-range
electrostatics in machine learning interatomic potentials. Journal of Chemical
Theory and Computation. 2025;21(24):12709-12724. doi:10.1021/acs.jctc.5c01400
apa: Kim, D., Wang, X., Vargas, S., Zhong, P., King, D. S., Inizan, T. J., &
Cheng, B. (2025). A universal augmentation framework for long-range electrostatics
in machine learning interatomic potentials. Journal of Chemical Theory and
Computation. American Chemical Society. https://doi.org/10.1021/acs.jctc.5c01400
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.” Journal
of Chemical Theory and Computation. American Chemical Society, 2025. https://doi.org/10.1021/acs.jctc.5c01400.
ieee: D. Kim et al., “A universal augmentation framework for long-range electrostatics
in machine learning interatomic potentials,” Journal of Chemical Theory and
Computation, vol. 21, no. 24. American Chemical Society, pp. 12709–12724,
2025.
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.
mla: Kim, Dongjin, et al. “A Universal Augmentation Framework for Long-Range Electrostatics
in Machine Learning Interatomic Potentials.” Journal of Chemical Theory and
Computation, vol. 21, no. 24, American Chemical Society, 2025, pp. 12709–24,
doi:10.1021/acs.jctc.5c01400.
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.
corr_author: '1'
das_tickbox: '1'
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.
date_created: 2026-01-04T23:01:33Z
date_published: 2025-12-10T00:00:00Z
date_updated: 2026-08-07T09:35:25Z
day: '10'
department:
- _id: GradSch
- _id: BiCh
doi: 10.1021/acs.jctc.5c01400
external_id:
arxiv:
- '2507.14302'
pmid:
- '41368735 '
intvolume: ' 21'
issue: '24'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2507.14302
month: '12'
oa: 1
oa_version: Preprint
page: 12709-12724
pmid: 1
publication: Journal of Chemical Theory and Computation
publication_identifier:
eissn:
- 1549-9626
issn:
- 1549-9618
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: A universal augmentation framework for long-range electrostatics in machine
learning interatomic potentials
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 21
year: '2025'
...
---
OA_place: publisher
OA_type: gold
PlanS_conform: '1'
_id: '20990'
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.
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.
article_number: '384'
article_processing_charge: Yes
article_type: original
author:
- first_name: Peichen
full_name: Zhong, Peichen
last_name: Zhong
- first_name: Dongjin
full_name: Kim, Dongjin
last_name: Kim
- first_name: Daniel S.
full_name: King, Daniel S.
last_name: King
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Zhong P, Kim D, King DS, Cheng B. Machine learning interatomic potential can
infer electrical response. npj Computational Materials. 2025;11. doi:10.1038/s41524-025-01911-z
apa: Zhong, P., Kim, D., King, D. S., & Cheng, B. (2025). Machine learning interatomic
potential can infer electrical response. Npj Computational Materials. Springer
Nature. https://doi.org/10.1038/s41524-025-01911-z
chicago: Zhong, Peichen, Dongjin Kim, Daniel S. King, and Bingqing Cheng. “Machine
Learning Interatomic Potential Can Infer Electrical Response.” Npj Computational
Materials. Springer Nature, 2025. https://doi.org/10.1038/s41524-025-01911-z.
ieee: P. Zhong, D. Kim, D. S. King, and B. Cheng, “Machine learning interatomic
potential can infer electrical response,” npj Computational Materials,
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.
mla: Zhong, Peichen, et al. “Machine Learning Interatomic Potential Can Infer Electrical
Response.” Npj Computational Materials, vol. 11, 384, Springer Nature,
2025, doi:10.1038/s41524-025-01911-z.
short: P. Zhong, D. Kim, D.S. King, B. Cheng, Npj Computational Materials 11 (2025).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: The training sets, training scripts, BEC inference scripts,
and trained CACE potentials are available at https://github.com/BingqingCheng/LES-BEC.
date_created: 2026-01-15T12:17:07Z
date_published: 2025-12-29T00:00:00Z
date_updated: 2026-08-07T09:38:09Z
day: '29'
ddc:
- '540'
department:
- _id: BiCh
doi: 10.1038/s41524-025-01911-z
file:
- access_level: open_access
checksum: cc999804ba3bfed809ae46c73869e4e3
content_type: application/pdf
creator: dernst
date_created: 2026-01-20T07:22:04Z
date_updated: 2026-01-20T07:22:04Z
file_id: '21005'
file_name: 2025_npj_Zhong.pdf
file_size: 2686255
relation: main_file
success: 1
file_date_updated: 2026-01-20T07:22:04Z
has_accepted_license: '1'
intvolume: ' 11'
language:
- iso: eng
month: '12'
oa: 1
oa_version: Published Version
publication: npj Computational Materials
publication_identifier:
eissn:
- 2057-3960
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: no
title: Machine learning interatomic potential can infer electrical response
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 11
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
_id: '22500'
abstract:
- lang: eng
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.
article_processing_charge: No
article_type: original
author:
- first_name: Xiangzhong
full_name: Luo, Xiangzhong
last_name: Luo
- first_name: Ruiying
full_name: Zhao, Ruiying
last_name: Zhao
- first_name: Housen
full_name: Chu, Housen
last_name: Chu
- first_name: Alessio
full_name: Collalti, Alessio
last_name: Collalti
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
- first_name: Trevor F.
full_name: Keenan, Trevor F.
last_name: Keenan
- first_name: Xinchen
full_name: Lu, Xinchen
last_name: Lu
- first_name: Ngoc
full_name: Nguyen, Ngoc
last_name: Nguyen
- first_name: I. Colin
full_name: Prentice, I. Colin
last_name: Prentice
- first_name: Wu
full_name: Sun, Wu
last_name: Sun
- first_name: Kailiang
full_name: Yu, Kailiang
last_name: Yu
- first_name: Liyao
full_name: Yu, Liyao
last_name: Yu
citation:
ama: Luo X, Zhao R, Chu H, et al. Global variation in vegetation carbon use efficiency
inferred from eddy covariance observations. Nature Ecology & Evolution.
2025;9:1414-1425. doi:10.1038/s41559-025-02753-0
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. Nature Ecology & Evolution. Springer
Science and Business Media LLC. https://doi.org/10.1038/s41559-025-02753-0
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.” Nature Ecology &
Evolution. Springer Science and Business Media LLC, 2025. https://doi.org/10.1038/s41559-025-02753-0.
ieee: X. Luo et al., “Global variation in vegetation carbon use efficiency
inferred from eddy covariance observations,” Nature Ecology & Evolution,
vol. 9. Springer Science and Business Media LLC, pp. 1414–1425, 2025.
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 & Evolution. 9,
1414–1425.
mla: Luo, Xiangzhong, et al. “Global Variation in Vegetation Carbon Use Efficiency
Inferred from Eddy Covariance Observations.” Nature Ecology & Evolution,
vol. 9, Springer Science and Business Media LLC, 2025, pp. 1414–25, doi:10.1038/s41559-025-02753-0.
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 & Evolution 9
(2025) 1414–1425.
das_tickbox: '1'
date_created: 2026-07-27T12:30:24Z
date_published: 2025-06-25T00:00:00Z
date_updated: 2026-08-07T09:51:44Z
day: '25'
doi: 10.1038/s41559-025-02753-0
extern: '1'
external_id:
pmid:
- '40537545'
intvolume: ' 9'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1038/s41559-025-02753-0
month: '06'
oa: 1
oa_version: Published Version
page: 1414-1425
pmid: 1
publication: Nature Ecology & Evolution
publication_identifier:
eissn:
- 2397-334X
publication_status: published
publisher: Springer Science and Business Media LLC
quality_controlled: '1'
scopus_import: '1'
status: public
title: Global variation in vegetation carbon use efficiency inferred from eddy covariance
observations
tmp:
image: /images/cc_by_nc_nd.png
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)
short: CC BY-NC-ND (4.0)
type: journal_article
user_id: ba8df636-2132-11f1-aed0-ed93e2281fdd
volume: 9
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20492'
abstract:
- lang: eng
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.
acknowledged_ssus:
- _id: ScienComp
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.
article_processing_charge: No
article_type: original
author:
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Zheyong
full_name: Fan, Zheyong
last_name: Fan
- first_name: Michele
full_name: Simoncelli, Michele
last_name: Simoncelli
- first_name: Chen
full_name: Chen, Chen
last_name: Chen
- first_name: Ting
full_name: Liang, Ting
last_name: Liang
- first_name: Yue
full_name: Chen, Yue
last_name: Chen
- first_name: Geoff
full_name: Thornton, Geoff
last_name: Thornton
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Zeng Z, Fan Z, Simoncelli M, et al. Lattice distortion leads to glassy thermal
transport in crystalline Cs3Bi2I6Cl3. Proceedings of the National Academy of
Sciences. 2025;122(41):e2415664122. doi:10.1073/pnas.2415664122
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. Proceedings of the National Academy of Sciences. National
Academy of Sciences. https://doi.org/10.1073/pnas.2415664122
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.” Proceedings of the National
Academy of Sciences. National Academy of Sciences, 2025. https://doi.org/10.1073/pnas.2415664122.
ieee: Z. Zeng et al., “Lattice distortion leads to glassy thermal transport
in crystalline Cs3Bi2I6Cl3,” Proceedings of the National Academy of Sciences,
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.
mla: Zeng, Zezhu, et al. “Lattice Distortion Leads to Glassy Thermal Transport in
Crystalline Cs3Bi2I6Cl3.” Proceedings of the National Academy of Sciences,
vol. 122, no. 41, National Academy of Sciences, 2025, p. e2415664122, doi:10.1073/pnas.2415664122.
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.
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: Primitive Data Types have been deposited in GitHub (Cs3Bi2I6Cl3_heat_conductivity)
(https://github.com/ZengZezhu/Cs3Bi2I6Cl3_heat_conductivity) (74).
date_created: 2025-10-19T22:01:31Z
date_published: 2025-10-14T00:00:00Z
date_updated: 2026-08-07T10:11:03Z
day: '14'
ddc:
- '540'
department:
- _id: BiCh
doi: 10.1073/pnas.2415664122
ec_funded: 1
external_id:
isi:
- '001600415200001'
pmid:
- '41052324'
file:
- access_level: open_access
checksum: 3f9cd0d67ffe9110fb238407671584b7
content_type: application/pdf
creator: dernst
date_created: 2025-10-21T10:02:15Z
date_updated: 2025-10-21T10:02:15Z
file_id: '20513'
file_name: 2025_PNAS_Zeng.pdf
file_size: 12244843
relation: main_file
success: 1
file_date_updated: 2025-10-21T10:02:15Z
has_accepted_license: '1'
intvolume: ' 122'
isi: 1
issue: '41'
language:
- iso: eng
month: '10'
oa: 1
oa_version: Published Version
page: e2415664122
pmid: 1
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Proceedings of the National Academy of Sciences
publication_identifier:
eissn:
- 1091-6490
publication_status: published
publisher: National Academy of Sciences
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/ZengZezhu/Cs3Bi2I6Cl3_heat_conductivity
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3
tmp:
image: /images/cc_by_nc_nd.png
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)
short: CC BY-NC-ND (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 122
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
_id: '20011'
abstract:
- lang: eng
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.
acknowledged_ssus:
- _id: ScienComp
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.
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Xia
full_name: Liang, Xia
last_name: Liang
- first_name: Zheyong
full_name: Fan, Zheyong
last_name: Fan
- first_name: Yue
full_name: Chen, Yue
last_name: Chen
- first_name: Michele
full_name: Simoncelli, Michele
last_name: Simoncelli
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. Thermal transport of
amorphous hafnia across the glass transition. ACS Materials Letters. 2025:2695-2701.
doi:10.1021/acsmaterialslett.5c00263
apa: 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. American Chemical Society. https://doi.org/10.1021/acsmaterialslett.5c00263
chicago: Zeng, Zezhu, Xia Liang, Zheyong Fan, Yue Chen, Michele Simoncelli, and
Bingqing Cheng. “Thermal Transport of Amorphous Hafnia across the Glass Transition.”
ACS Materials Letters. American Chemical Society, 2025. https://doi.org/10.1021/acsmaterialslett.5c00263.
ieee: Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, and B. Cheng, “Thermal
transport of amorphous hafnia across the glass transition,” ACS Materials Letters.
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.
mla: Zeng, Zezhu, et al. “Thermal Transport of Amorphous Hafnia across the Glass
Transition.” ACS Materials Letters, American Chemical Society, 2025, pp.
2695–701, doi:10.1021/acsmaterialslett.5c00263.
short: Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, B. Cheng, ACS Materials
Letters (2025) 2695–2701.
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: All necessary source data files generated for this study
are available in the GitHub repository https://github.com/ZengZezhu/heat-conductivity-a-HfO2.
date_created: 2025-07-13T22:01:24Z
date_published: 2025-06-30T00:00:00Z
date_updated: 2026-08-07T10:06:48Z
day: '30'
ddc:
- '530'
department:
- _id: BiCh
doi: 10.1021/acsmaterialslett.5c00263
ec_funded: 1
external_id:
isi:
- '001520226300001'
file:
- access_level: open_access
checksum: d61e63439ddeaef29e9a2ee0f65c4ec1
content_type: application/pdf
creator: dernst
date_created: 2025-12-30T09:13:06Z
date_updated: 2025-12-30T09:13:06Z
file_id: '20903'
file_name: 2025_ACSMaterialsLetters_Zeng.pdf
file_size: 2402059
relation: main_file
success: 1
file_date_updated: 2025-12-30T09:13:06Z
has_accepted_license: '1'
isi: 1
language:
- iso: eng
month: '06'
oa: 1
oa_version: Published Version
page: 2695-2701
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: ACS Materials Letters
publication_identifier:
eissn:
- 2639-4979
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/ZengZezhu/heat-conductivity-a-HfO2
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Thermal transport of amorphous hafnia across the glass transition
tmp:
image: /images/cc_by_nc_nd.png
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)
short: CC BY-NC-ND (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
year: '2025'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '19495'
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.
acknowledgement: B. C. thanks David Limmer for providing the water slab dataset, and
Carolin Faller for the NaCl dataset.
article_number: '80'
article_processing_charge: Yes
article_type: original
arxiv: 1
author:
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Cheng B. Latent Ewald summation for machine learning of long-range interactions.
npj Computational Materials. 2025;11. doi:10.1038/s41524-025-01577-7
apa: Cheng, B. (2025). Latent Ewald summation for machine learning of long-range
interactions. Npj Computational Materials. Springer Nature. https://doi.org/10.1038/s41524-025-01577-7
chicago: Cheng, Bingqing. “Latent Ewald Summation for Machine Learning of Long-Range
Interactions.” Npj Computational Materials. Springer Nature, 2025. https://doi.org/10.1038/s41524-025-01577-7.
ieee: B. Cheng, “Latent Ewald summation for machine learning of long-range interactions,”
npj Computational Materials, vol. 11. Springer Nature, 2025.
ista: Cheng B. 2025. Latent Ewald summation for machine learning of long-range interactions.
npj Computational Materials. 11, 80.
mla: Cheng, Bingqing. “Latent Ewald Summation for Machine Learning of Long-Range
Interactions.” Npj Computational Materials, vol. 11, 80, Springer Nature,
2025, doi:10.1038/s41524-025-01577-7.
short: B. Cheng, Npj Computational Materials 11 (2025).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: The training scripts, trained CACE potentials, and MD input
files are available at https://github.com/BingqingCheng/cace-lr-fit.
date_created: 2025-04-06T22:01:32Z
date_published: 2025-03-26T00:00:00Z
date_updated: 2026-08-07T10:04:17Z
day: '26'
ddc:
- '000'
department:
- _id: BiCh
doi: 10.1038/s41524-025-01577-7
external_id:
arxiv:
- '2408.15165'
isi:
- '001453622900002'
file:
- access_level: open_access
checksum: cc99b7407a12139d9b2d8457961935ae
content_type: application/pdf
creator: dernst
date_created: 2025-04-08T09:34:58Z
date_updated: 2025-04-08T09:34:58Z
file_id: '19528'
file_name: 2025_npjCompMaterials_Cheng.pdf
file_size: 1608315
relation: main_file
success: 1
file_date_updated: 2025-04-08T09:34:58Z
has_accepted_license: '1'
intvolume: ' 11'
isi: 1
language:
- iso: eng
month: '03'
oa: 1
oa_version: Published Version
publication: npj Computational Materials
publication_identifier:
eissn:
- 2057-3960
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
researchdata_availability: unclear
scopus_import: '1'
status: public
supplementarymaterial: no
title: Latent Ewald summation for machine learning of long-range interactions
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 11
year: '2025'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '22501'
abstract:
- lang: eng
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.
article_number: '91'
article_processing_charge: No
article_type: original
author:
- first_name: Yue
full_name: Zhu, Yue
last_name: Zhu
- first_name: Jing
full_name: Wang, Jing
last_name: Wang
- first_name: Gabriele
full_name: Manoli, Gabriele
last_name: Manoli
- first_name: Ye
full_name: Zhang, Ye
last_name: Zhang
- first_name: Dengkai
full_name: Chi, Dengkai
last_name: Chi
- first_name: Naika
full_name: Meili, Naika
last_name: Meili
- first_name: Yeshan
full_name: Qiu, Yeshan
last_name: Qiu
- first_name: Guo-Shiuan
full_name: Lin, Guo-Shiuan
last_name: Lin
- first_name: Puay Yok
full_name: Tan, Puay Yok
last_name: Tan
- first_name: Paolo
full_name: Burlando, Paolo
last_name: Burlando
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
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. npj Urban Sustainability.
2025;5. doi:10.1038/s42949-025-00282-0
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. Npj Urban Sustainability. Springer Nature.
https://doi.org/10.1038/s42949-025-00282-0
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.” Npj Urban Sustainability.
Springer Nature, 2025. https://doi.org/10.1038/s42949-025-00282-0.
ieee: Y. Zhu et al., “Influence of urban form and function on daytime-nighttime
population differences and hazard risk assessments,” npj Urban Sustainability,
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.
mla: Zhu, Yue, et al. “Influence of Urban Form and Function on Daytime-Nighttime
Population Differences and Hazard Risk Assessments.” Npj Urban Sustainability,
vol. 5, 91, Springer Nature, 2025, doi:10.1038/s42949-025-00282-0.
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).
das_tickbox: '1'
date_created: 2026-07-27T12:30:24Z
date_published: 2025-11-17T00:00:00Z
date_updated: 2026-08-07T09:56:28Z
day: '17'
doi: 10.1038/s42949-025-00282-0
extern: '1'
intvolume: ' 5'
language:
- iso: eng
main_file_link:
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url: https://doi.org/10.1038/s42949-025-00282-0
month: '11'
oa: 1
oa_version: Published Version
publication: npj Urban Sustainability
publication_identifier:
eissn:
- 2661-8001
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
scopus_import: '1'
status: public
title: Influence of urban form and function on daytime-nighttime population differences
and hazard risk assessments
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image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: ba8df636-2132-11f1-aed0-ed93e2281fdd
volume: 5
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
_id: '20702'
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.
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.
article_number: e2510235122
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Daniel S.
full_name: King, Daniel S.
last_name: King
- first_name: Daniel
full_name: Grzenda, Daniel
last_name: Grzenda
- first_name: Ray
full_name: Zhu, Ray
last_name: Zhu
- first_name: Nathaniel
full_name: Hudson, Nathaniel
last_name: Hudson
- first_name: Ian
full_name: Foster, Ian
last_name: Foster
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
- first_name: Laura
full_name: Gagliardi, Laura
last_name: Gagliardi
citation:
ama: King DS, Grzenda D, Zhu R, et al. Cartesian equivariant representations for
learning and understanding molecular orbitals. Proceedings of the National
Academy of Sciences. 2025;122(48). doi:10.1073/pnas.2510235122
apa: King, D. S., 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. National
Academy of Sciences. https://doi.org/10.1073/pnas.2510235122
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.” Proceedings of the National
Academy of Sciences. National Academy of Sciences, 2025. https://doi.org/10.1073/pnas.2510235122.
ieee: D. S. King et al., “Cartesian equivariant representations for learning
and understanding molecular orbitals,” Proceedings of the National Academy
of Sciences, 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.
mla: King, Daniel S., et al. “Cartesian Equivariant Representations for Learning
and Understanding Molecular Orbitals.” Proceedings of the National Academy
of Sciences, vol. 122, no. 48, e2510235122, National Academy of Sciences,
2025, doi:10.1073/pnas.2510235122.
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).
corr_author: '1'
das_tickbox: '1'
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).
date_created: 2025-11-30T23:02:06Z
date_published: 2025-12-02T00:00:00Z
date_updated: 2026-08-07T10:27:53Z
day: '02'
ddc:
- '540'
department:
- _id: BiCh
doi: 10.1073/pnas.2510235122
external_id:
pmid:
- '41269783'
file:
- access_level: open_access
checksum: 58051539a884c7a97306fd3afdb539ac
content_type: application/pdf
creator: dernst
date_created: 2025-12-01T08:41:32Z
date_updated: 2025-12-01T08:41:32Z
file_id: '20719'
file_name: 2025_PNAS_King.pdf
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file_date_updated: 2025-12-01T08:41:32Z
has_accepted_license: '1'
intvolume: ' 122'
issue: '48'
language:
- iso: eng
month: '12'
oa: 1
oa_version: Published Version
pmid: 1
publication: Proceedings of the National Academy of Sciences
publication_identifier:
eissn:
- 1091-6490
publication_status: published
publisher: National Academy of Sciences
quality_controlled: '1'
related_material:
link:
- relation: software
url: 'https://github.com/GagliardiGroup/CEONet '
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Cartesian equivariant representations for learning and understanding molecular
orbitals
tmp:
image: /images/cc_by_nc_nd.png
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)
short: CC BY-NC-ND (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 122
year: '2025'
...