---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
PlanS_conform: '1'
_id: '22444'
abstract:
- lang: eng
text: Abstract. Hydro-pedotransfer functions (PTFs) relate easy-to-measure
and readily available soil information to soil hydraulic properties (SHPs) for
applications in a wide range of process-based and empirical models, thereby enabling
the assessment of soil hydraulic effects on hydrological, biogeochemical, and
ecological processes. At least more than 4 decades of research have been invested
to derive such relationships. However, while models, methods, data storage capacity,
and computational efficiency have advanced, there are fundamental concerns related
to the scope and adequacy of current PTFs, particularly when applied to parameterise
models used at the field scale and beyond. Most of the PTF development process
has focused on refining and advancing the regression methods, while fundamental
aspects have remained largely unconsidered. Most soil systems are not represented
in PTFs, which have been built mostly for agricultural soils in temperate climates.
Thus, existing PTFs largely ignore how parent material, vegetation, land use,
and climate affect processes that shape SHPs. The PTFs used to parameterise the
Richards–Richardson equation are mostly limited to predicting parameters of the
van Genuchten–Mualem soil hydraulic functions, despite sufficient evidence demonstrating
their shortcomings. Another fundamental issue relates to the diverging scales
of derivation and application, whereby PTFs are derived based on laboratory measurements
while often being applied at the field to regional scales. Scaling, modulation,
and constraining strategies exist to alleviate some of these shortcomings in the
mismatch between scales. These aspects are addressed here in a joint effort by
the members of the International Soil Modelling Consortium (ISMC) Pedotransfer
Functions Working Group with the aim of systematising PTF research and providing
a roadmap guiding both PTF development and use. We close with a 10-point catalogue
for funders and researchers to guide review processes and research.
article_processing_charge: No
article_type: original
author:
- first_name: Tobias Karl David
full_name: Weber, Tobias Karl David
last_name: Weber
- first_name: Lutz
full_name: Weihermüller, Lutz
last_name: Weihermüller
- first_name: Attila
full_name: Nemes, Attila
last_name: Nemes
- first_name: Michel
full_name: Bechtold, Michel
last_name: Bechtold
- first_name: Aurore
full_name: Degré, Aurore
last_name: Degré
- first_name: Efstathios
full_name: Diamantopoulos, Efstathios
last_name: Diamantopoulos
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
- first_name: Vilim
full_name: Filipović, Vilim
last_name: Filipović
- first_name: Surya
full_name: Gupta, Surya
last_name: Gupta
- first_name: Tobias L.
full_name: Hohenbrink, Tobias L.
last_name: Hohenbrink
- first_name: Daniel R.
full_name: Hirmas, Daniel R.
last_name: Hirmas
- first_name: Conrad
full_name: Jackisch, Conrad
last_name: Jackisch
- first_name: Quirijn
full_name: de Jong van Lier, Quirijn
last_name: de Jong van Lier
- first_name: John
full_name: Koestel, John
last_name: Koestel
- first_name: Peter
full_name: Lehmann, Peter
last_name: Lehmann
- first_name: Toby R.
full_name: Marthews, Toby R.
last_name: Marthews
- first_name: Budiman
full_name: Minasny, Budiman
last_name: Minasny
- first_name: Holger
full_name: Pagel, Holger
last_name: Pagel
- first_name: Martine
full_name: van der Ploeg, Martine
last_name: van der Ploeg
- first_name: Shahab Aldin
full_name: Shojaeezadeh, Shahab Aldin
last_name: Shojaeezadeh
- first_name: Simon Fiil
full_name: Svane, Simon Fiil
last_name: Svane
- first_name: Brigitta
full_name: Szabó, Brigitta
last_name: Szabó
- first_name: Harry
full_name: Vereecken, Harry
last_name: Vereecken
- first_name: Anne
full_name: Verhoef, Anne
last_name: Verhoef
- first_name: Michael
full_name: Young, Michael
last_name: Young
- first_name: Yijian
full_name: Zeng, Yijian
last_name: Zeng
- first_name: Yonggen
full_name: Zhang, Yonggen
last_name: Zhang
- first_name: Sara
full_name: Bonetti, Sara
last_name: Bonetti
citation:
ama: 'Weber TKD, Weihermüller L, Nemes A, et al. Hydro-pedotransfer functions: A
roadmap for future development. Hydrology and Earth System Sciences. 2024;28(14):3391-3433.
doi:10.5194/hess-28-3391-2024'
apa: 'Weber, T. K. D., Weihermüller, L., Nemes, A., Bechtold, M., Degré, A., Diamantopoulos,
E., … Bonetti, S. (2024). Hydro-pedotransfer functions: A roadmap for future development.
Hydrology and Earth System Sciences. Copernicus Publications. https://doi.org/10.5194/hess-28-3391-2024'
chicago: 'Weber, Tobias Karl David, Lutz Weihermüller, Attila Nemes, Michel Bechtold,
Aurore Degré, Efstathios Diamantopoulos, Simone Fatichi, et al. “Hydro-Pedotransfer
Functions: A Roadmap for Future Development.” Hydrology and Earth System Sciences.
Copernicus Publications, 2024. https://doi.org/10.5194/hess-28-3391-2024.'
ieee: 'T. K. D. Weber et al., “Hydro-pedotransfer functions: A roadmap for
future development,” Hydrology and Earth System Sciences, vol. 28, no.
14. Copernicus Publications, pp. 3391–3433, 2024.'
ista: 'Weber TKD, Weihermüller L, Nemes A, Bechtold M, Degré A, Diamantopoulos E,
Fatichi S, Filipović V, Gupta S, Hohenbrink TL, Hirmas DR, Jackisch C, de Jong
van Lier Q, Koestel J, Lehmann P, Marthews TR, Minasny B, Pagel H, van der Ploeg
M, Shojaeezadeh SA, Svane SF, Szabó B, Vereecken H, Verhoef A, Young M, Zeng Y,
Zhang Y, Bonetti S. 2024. Hydro-pedotransfer functions: A roadmap for future development.
Hydrology and Earth System Sciences. 28(14), 3391–3433.'
mla: 'Weber, Tobias Karl David, et al. “Hydro-Pedotransfer Functions: A Roadmap
for Future Development.” Hydrology and Earth System Sciences, vol. 28,
no. 14, Copernicus Publications, 2024, pp. 3391–433, doi:10.5194/hess-28-3391-2024.'
short: T.K.D. Weber, L. Weihermüller, A. Nemes, M. Bechtold, A. Degré, E. Diamantopoulos,
S. Fatichi, V. Filipović, S. Gupta, T.L. Hohenbrink, D.R. Hirmas, C. Jackisch,
Q. de Jong van Lier, J. Koestel, P. Lehmann, T.R. Marthews, B. Minasny, H. Pagel,
M. van der Ploeg, S.A. Shojaeezadeh, S.F. Svane, B. Szabó, H. Vereecken, A. Verhoef,
M. Young, Y. Zeng, Y. Zhang, S. Bonetti, Hydrology and Earth System Sciences 28
(2024) 3391–3433.
das_tickbox: '1'
date_created: 2026-07-27T12:30:23Z
date_published: 2024-07-29T00:00:00Z
date_updated: 2026-07-30T11:43:29Z
day: '29'
ddc:
- '550'
doi: 10.5194/hess-28-3391-2024
extern: '1'
has_accepted_license: '1'
intvolume: ' 28'
issue: '14'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.5194/hess-28-3391-2024
month: '07'
oa: 1
oa_version: Published Version
page: 3391-3433
publication: Hydrology and Earth System Sciences
publication_identifier:
eissn:
- 1607-7938
issn:
- 1027-5606
publication_status: published
publisher: Copernicus Publications
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Hydro-pedotransfer functions: A roadmap for future development'
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: 28
year: '2024'
...
---
OA_place: publisher
OA_type: hybrid
_id: '22485'
abstract:
- lang: eng
text: Allometric scaling relations are widely used to link biological processes
to body size in nature. Several studies have shown that such scaling laws hold
also for natural ecosystems, including individual trees and forests, riverine
metabolism, and river network organization. However, the derivation of scaling
laws for catchment-scale water and carbon fluxes has not been achieved so far.
Here, we focus on scaling relations of catchment green metabolism, defined as
the set of ecohydrological and biogeochemical processes through which vegetation
assemblages in catchments maintain their structure and react to the surrounding
environment. By revising existing plant size–density relationships and integrating
them across large-scale domains, we show that the ecohydrological fluxes occurring
at the catchment scale are invariant with respect to the above-ground vegetation
biomass per unit area of the basin, while they scale linearly with catchment size.
We thus demonstrate that the sublinear scaling of plant metabolism results in
an isometric scaling at catchment and regional scales. Deviations from such predictions
are further shown to collapse onto a common distribution, thus incorporating natural
fluctuations due to resource limitations into a generalized scaling theory. Results
from scaling arguments are supported by hyperresolution ecohydrological simulations
and remote sensing observations.
article_number: e2410736121
article_processing_charge: No
article_type: original
author:
- first_name: Francesca
full_name: Bassani, Francesca
last_name: Bassani
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
- first_name: Andrea
full_name: Rinaldo, Andrea
last_name: Rinaldo
- first_name: Sara
full_name: Bonetti, Sara
last_name: Bonetti
citation:
ama: 'Bassani F, Fatichi S, Rinaldo A, Bonetti S. Toward a metabolic theory of catchments:
Scaling of water and carbon fluxes with size. Proceedings of the National Academy
of Sciences. 2024;121(42). doi:10.1073/pnas.2410736121'
apa: 'Bassani, F., Fatichi, S., Rinaldo, A., & Bonetti, S. (2024). Toward a
metabolic theory of catchments: Scaling of water and carbon fluxes with size.
Proceedings of the National Academy of Sciences. National Academy of Sciences.
https://doi.org/10.1073/pnas.2410736121'
chicago: 'Bassani, Francesca, Simone Fatichi, Andrea Rinaldo, and Sara Bonetti.
“Toward a Metabolic Theory of Catchments: Scaling of Water and Carbon Fluxes with
Size.” Proceedings of the National Academy of Sciences. National Academy
of Sciences, 2024. https://doi.org/10.1073/pnas.2410736121.'
ieee: 'F. Bassani, S. Fatichi, A. Rinaldo, and S. Bonetti, “Toward a metabolic theory
of catchments: Scaling of water and carbon fluxes with size,” Proceedings of
the National Academy of Sciences, vol. 121, no. 42. National Academy of Sciences,
2024.'
ista: 'Bassani F, Fatichi S, Rinaldo A, Bonetti S. 2024. Toward a metabolic theory
of catchments: Scaling of water and carbon fluxes with size. Proceedings of the
National Academy of Sciences. 121(42), e2410736121.'
mla: 'Bassani, Francesca, et al. “Toward a Metabolic Theory of Catchments: Scaling
of Water and Carbon Fluxes with Size.” Proceedings of the National Academy
of Sciences, vol. 121, no. 42, e2410736121, National Academy of Sciences,
2024, doi:10.1073/pnas.2410736121.'
short: F. Bassani, S. Fatichi, A. Rinaldo, S. Bonetti, Proceedings of the National
Academy of Sciences 121 (2024).
das_tickbox: '1'
date_created: 2026-07-27T12:30:23Z
date_published: 2024-10-09T00:00:00Z
date_updated: 2026-07-30T11:27:23Z
day: '09'
ddc:
- '550'
doi: 10.1073/pnas.2410736121
extern: '1'
has_accepted_license: '1'
intvolume: ' 121'
issue: '42'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1073/pnas.2410736121
month: '10'
oa: 1
oa_version: Published Version
publication: Proceedings of the National Academy of Sciences
publication_identifier:
eissn:
- 1091-6490
issn:
- 0027-8424
publication_status: published
publisher: National Academy of Sciences
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Toward a metabolic theory of catchments: Scaling of water and carbon fluxes
with size'
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: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 121
year: '2024'
...
---
OA_place: publisher
OA_type: hybrid
_id: '22453'
abstract:
- lang: eng
text: As climate change intensifies, cities globally are experiencing more severe
rainfall and frequent pluvial floods. Urban expansion is altering the permeability
of the land, thus increasing the risk of flooding. This study investigates the
impact of urban morphology on pluvial floodwater distribution in 15 urban catchments
across England, UK, to provide an analysis of how urban morphology influences
flood magnitude. Using a cellular automata-based model, pluvial flood simulations
were conducted for catchments characterized by diverse urban morphologies. Then
a series of machine learning models were adopted to reveal the relationships between
the morphological characteristics of urban configurations (e.g., building footprints,
impervious surfaces, street network, topography) and pluvial flooding. These models
were used to identify and quantify the effects of key urban morphological indicators
on pluvial flooding. The results indicate that, although the total area of impervious
surfaces plays the most significant role in floodwater distribution, the edge
density (ED) of building footprints and impervious surfaces also influences this
process. Synthetic experiments with an exemplary urban fabric show that decreasing
“ED of building footprint” and increasing “ED of impervious surface” can mitigate
flood volume by up to 6.3 % at 100 % drainage efficiency and 7.8 % at 50 % efficiency.
The results of this study are anticipated to aid urban planners and policymakers
in developing strategies for implementing flood-resilient cities.
article_number: '176139'
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: Jovan
full_name: Blagojevic, Jovan
last_name: Blagojevic
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
citation:
ama: 'Zhu Y, Burlando P, Tan PY, Blagojevic J, Fatichi S. Investigating the influence
of urban morphology on pluvial flooding: Insights from urban catchments in England
(UK). Science of The Total Environment. 2024;953. doi:10.1016/j.scitotenv.2024.176139'
apa: 'Zhu, Y., Burlando, P., Tan, P. Y., Blagojevic, J., & Fatichi, S. (2024).
Investigating the influence of urban morphology on pluvial flooding: Insights
from urban catchments in England (UK). Science of The Total Environment.
Elsevier. https://doi.org/10.1016/j.scitotenv.2024.176139'
chicago: 'Zhu, Yue, Paolo Burlando, Puay Yok Tan, Jovan Blagojevic, and Simone Fatichi.
“Investigating the Influence of Urban Morphology on Pluvial Flooding: Insights
from Urban Catchments in England (UK).” Science of The Total Environment.
Elsevier, 2024. https://doi.org/10.1016/j.scitotenv.2024.176139.'
ieee: 'Y. Zhu, P. Burlando, P. Y. Tan, J. Blagojevic, and S. Fatichi, “Investigating
the influence of urban morphology on pluvial flooding: Insights from urban catchments
in England (UK),” Science of The Total Environment, vol. 953. Elsevier,
2024.'
ista: 'Zhu Y, Burlando P, Tan PY, Blagojevic J, Fatichi S. 2024. Investigating the
influence of urban morphology on pluvial flooding: Insights from urban catchments
in England (UK). Science of The Total Environment. 953, 176139.'
mla: 'Zhu, Yue, et al. “Investigating the Influence of Urban Morphology on Pluvial
Flooding: Insights from Urban Catchments in England (UK).” Science of The Total
Environment, vol. 953, 176139, Elsevier, 2024, doi:10.1016/j.scitotenv.2024.176139.'
short: Y. Zhu, P. Burlando, P.Y. Tan, J. Blagojevic, S. Fatichi, Science of The
Total Environment 953 (2024).
das_tickbox: '1'
date_created: 2026-07-27T12:30:23Z
date_published: 2024-11-25T00:00:00Z
date_updated: 2026-07-30T11:40:38Z
day: '25'
ddc:
- '550'
doi: 10.1016/j.scitotenv.2024.176139
extern: '1'
has_accepted_license: '1'
intvolume: ' 953'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1016/j.scitotenv.2024.176139
month: '11'
oa: 1
oa_version: Published Version
publication: Science of The Total Environment
publication_identifier:
issn:
- 0048-9697
publication_status: published
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Investigating the influence of urban morphology on pluvial flooding: Insights
from urban catchments in England (UK)'
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: 953
year: '2024'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '22491'
abstract:
- lang: eng
text: AbstractMicrobial carbon use efficiency (CUE)
is an important variable mediating microbial effects on soil organic carbon (SOC)
since it summarizes how much carbon is used for microbial growth or is respired.
Yet, the role of CUE in regulating SOC storage remains debated, with evidence
for both positive and negative SOC‐CUE relations. Here, we use a combination of
measured data around the world and numerical simulations to explore SOC‐CUE relations
accounting for temperature (T) effects on CUE. Results reveal that the sign of
the CUE‐T relation controls the direction of the SOC‐CUE relations. A negative
CUE‐T relation leads to a positive SOC‐CUE relation and vice versa, highlighting
that CUE‐T patterns significantly affect how organic carbon is used by microbes
and hence SOC‐CUE relations. Numerical results also confirm the observed negative
SOC‐T relation, regardless of the CUE‐T patterns, implying that temperature plays
a more dominant role than CUE in controlling SOC storage. The SOC‐CUE relation
is usually negative when temperature effects are isolated, even though it can
become positive when nonlinear microbial turnover is considered. These results
indicate a dominant role of CUE‐T patterns in controlling the SOC‐CUE relation.
Our findings help to better understand SOC and microbial responses to a warming
climate.
article_number: e17492
article_processing_charge: No
article_type: original
author:
- first_name: Zhaoyang
full_name: Luo, Zhaoyang
last_name: Luo
- first_name: Jianning
full_name: Ren, Jianning
last_name: Ren
- first_name: Stefano
full_name: Manzoni, Stefano
last_name: Manzoni
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
citation:
ama: Luo Z, Ren J, Manzoni S, Fatichi S. Temperature controls the relation between
soil organic carbon and microbial carbon use efficiency. Global Change Biology.
2024;30(9). doi:10.1111/gcb.17492
apa: Luo, Z., Ren, J., Manzoni, S., & Fatichi, S. (2024). Temperature controls
the relation between soil organic carbon and microbial carbon use efficiency.
Global Change Biology. Wiley. https://doi.org/10.1111/gcb.17492
chicago: Luo, Zhaoyang, Jianning Ren, Stefano Manzoni, and Simone Fatichi. “Temperature
Controls the Relation between Soil Organic Carbon and Microbial Carbon Use Efficiency.”
Global Change Biology. Wiley, 2024. https://doi.org/10.1111/gcb.17492.
ieee: Z. Luo, J. Ren, S. Manzoni, and S. Fatichi, “Temperature controls the relation
between soil organic carbon and microbial carbon use efficiency,” Global Change
Biology, vol. 30, no. 9. Wiley, 2024.
ista: Luo Z, Ren J, Manzoni S, Fatichi S. 2024. Temperature controls the relation
between soil organic carbon and microbial carbon use efficiency. Global Change
Biology. 30(9), e17492.
mla: Luo, Zhaoyang, et al. “Temperature Controls the Relation between Soil Organic
Carbon and Microbial Carbon Use Efficiency.” Global Change Biology, vol.
30, no. 9, e17492, Wiley, 2024, doi:10.1111/gcb.17492.
short: Z. Luo, J. Ren, S. Manzoni, S. Fatichi, Global Change Biology 30 (2024).
das_tickbox: '1'
date_created: 2026-07-27T12:30:23Z
date_published: 2024-09-01T00:00:00Z
date_updated: 2026-07-30T11:12:07Z
day: '01'
ddc:
- '550'
doi: 10.1111/gcb.17492
extern: '1'
has_accepted_license: '1'
intvolume: ' 30'
issue: '9'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1111/gcb.17492
month: '09'
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: Temperature controls the relation between soil organic carbon and microbial
carbon use efficiency
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: 30
year: '2024'
...
---
OA_place: publisher
_id: '18132'
abstract:
- lang: eng
text: "In this thesis, we are dealing with both arithmetic and geometric problems
coming from the\r\nstudy of rational points with a particular focus on function
fields over finite fields:\r\n(1) Using the circle method we produce upper bounds
for the number of rational points of\r\nbounded height on diagonal cubic surfaces
and fourfolds over Fq(t). This is based on\r\njoint work with Leonhard Hochfilzer.\r\n(2)
We study rational points on smooth complete intersections X defined by cubic and\r\nquadratic
hypersurfaces over Fq(t). We refine the Farey dissection of the “unit square”\r\ndeveloped
by Vishe [202] and use the circle method with a Kloosterman refinement to\r\nestablish
an asymptotic formula for the number of rational points of bounded height on\r\nX
when dim(X) ≥ 23. Under the same hypotheses, we also verify weak approximation.\r\n(3)
In joint work with Hochfilzer, we obtain upper bounds for the number of rational
points of\r\nbounded height on del Pezzo surfaces of low degree over any global
field. Our approach\r\nis to take hyperplane sections, which reduces the problem
to uniform estimates for the\r\nnumber of rational points on curves.\r\n(4) We
develop a version of the circle method capable of counting Fq-points on jet schemes\r\nof
moduli spaces of rational curves on hypersurfaces. Combining this with a spreading\r\nout
argument and a result of Mustaţă [150], this allows us to show that these moduli\r\nspaces
only have canonical singularities under suitable assumptions on the degree and
the\r\ndimension.\r\nIn addition, we give an overview of guiding questions and
conjectures in the field of rational\r\npoints and explain the basic mechanism
underlying the circle method.\r\n"
alternative_title:
- ISTA Thesis
article_processing_charge: No
author:
- first_name: Jakob
full_name: Glas, Jakob
id: d6423cba-dc74-11ea-a0a7-ee61689ff5fb
last_name: Glas
citation:
ama: Glas J. Counting rational points over function fields. 2024. doi:10.15479/at:ista:18132
apa: Glas, J. (2024). Counting rational points over function fields. Institute
of Science and Technology Austria. https://doi.org/10.15479/at:ista:18132
chicago: Glas, Jakob. “Counting Rational Points over Function Fields.” Institute
of Science and Technology Austria, 2024. https://doi.org/10.15479/at:ista:18132.
ieee: J. Glas, “Counting rational points over function fields,” Institute of Science
and Technology Austria, 2024.
ista: Glas J. 2024. Counting rational points over function fields. Institute of
Science and Technology Austria.
mla: Glas, Jakob. Counting Rational Points over Function Fields. Institute
of Science and Technology Austria, 2024, doi:10.15479/at:ista:18132.
short: J. Glas, Counting Rational Points over Function Fields, Institute of Science
and Technology Austria, 2024.
corr_author: '1'
das_tickbox: '0'
date_created: 2024-09-23T18:58:08Z
date_published: 2024-09-23T00:00:00Z
date_updated: 2026-08-06T10:33:33Z
day: '23'
ddc:
- '512'
degree_awarded: PhD
department:
- _id: GradSch
- _id: TiBr
doi: 10.15479/at:ista:18132
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date_created: 2024-09-25T14:08:57Z
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language:
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month: '09'
oa: 1
oa_version: Published Version
page: '195'
project:
- _id: bd8a4fdc-d553-11ed-ba76-80a0167441a3
grant_number: P36278
name: Rational curves via function field analytic number theory
publication_identifier:
issn:
- 2663-337X
publication_status: published
publisher: Institute of Science and Technology Austria
related_material:
record:
- id: '18173'
relation: part_of_dissertation
status: public
- id: '18295'
relation: part_of_dissertation
status: public
- id: '18294'
relation: part_of_dissertation
status: public
- id: '18293'
relation: part_of_dissertation
status: public
researchdata_availability: no
status: public
supervisor:
- first_name: Timothy D
full_name: Browning, Timothy D
id: 35827D50-F248-11E8-B48F-1D18A9856A87
last_name: Browning
orcid: 0000-0002-8314-0177
supplementarymaterial: no
title: Counting rational points over function fields
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: dissertation
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
year: '2024'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '15311'
abstract:
- lang: eng
text: Materials with low thermal conductivity usually have complex crystal structures.
Herein we experimentally find that a simple crystal structure material AgTlI2
(I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room temperature.
To understand this anomaly, we perform in-depth theoretical studies based on ab
initio molecular dynamics simulations and anharmonic lattice dynamics. We find
that the unique atomic arrangement and weak chemical bonding provide a permissive
environment for strong oscillations of Ag atoms, leading to a considerable rattling
behaviour and giant lattice anharmonicity. This feature is also verified by the
experimental probability density function refinement of single-crystal diffraction.
The particularly strong anharmonicity breaks down the conventional phonon gas
model, giving rise to non-negligible wavelike phonon behaviours in AgTlI2 at 300
K. Intriguingly, unlike many strongly anharmonic materials where a small propagative
thermal conductivity is often accompanied by a large diffusive thermal conductivity,
we find an unusual coexistence of ultralow propagative and diffusive thermal conductivities
in AgTlI2 based on the thermal transport unified theory. This study underscores
the potential of simple crystal structures in achieving low thermal conductivity
and encourages further experimental research to enrich the family of materials
with ultralow thermal conductivity.
acknowledgement: "We thank Bingqing Cheng (IST Austria) and Terumasa Tadano (NIMS\r\nJapan)
for reading the manuscript and providing insightful comments.\r\nThis work is supported
by the Research Grants Council of Hong Kong\r\n(C7002-22Y and 17318122). ZZ acknowledges
the European Union’s\r\nHorizon 2020 research and innovation programme under the
Marie\r\nSkłodowska-Curie grant agreement No. 101034413. XS acknowledges\r\nfunding
from the European Union’s Horizon 2020 research and innovation programme under the
Marie Sklodowska-Curie grant agreement\r\nNo. 101034329, and the WINNING Normandy
Programme supported by\r\nthe Normandy Region. The computations were performed using\r\nresearch
computing facilities offered by Information Technology Services, at the University
of Hong Kong."
article_number: '3007'
article_processing_charge: Yes
article_type: original
arxiv: 1
author:
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Xingchen
full_name: Shen, Xingchen
last_name: Shen
- first_name: Ruihuan
full_name: Cheng, Ruihuan
last_name: Cheng
- first_name: Olivier
full_name: Perez, Olivier
last_name: Perez
- first_name: Niuchang
full_name: Ouyang, Niuchang
last_name: Ouyang
- first_name: Zheyong
full_name: Fan, Zheyong
last_name: Fan
- first_name: Pierric
full_name: Lemoine, Pierric
last_name: Lemoine
- first_name: Bernard
full_name: Raveau, Bernard
last_name: Raveau
- first_name: Emmanuel
full_name: Guilmeau, Emmanuel
last_name: Guilmeau
- first_name: Yue
full_name: Chen, Yue
last_name: Chen
citation:
ama: Zeng Z, Shen X, Cheng R, et al. Pushing thermal conductivity to its lower limit
in crystals with simple structures. Nature Communications. 2024;15. doi:10.1038/s41467-024-46799-3
apa: Zeng, Z., Shen, X., Cheng, R., Perez, O., Ouyang, N., Fan, Z., … Chen, Y. (2024).
Pushing thermal conductivity to its lower limit in crystals with simple structures.
Nature Communications. Springer Nature. https://doi.org/10.1038/s41467-024-46799-3
chicago: Zeng, Zezhu, Xingchen Shen, Ruihuan Cheng, Olivier Perez, Niuchang Ouyang,
Zheyong Fan, Pierric Lemoine, Bernard Raveau, Emmanuel Guilmeau, and Yue Chen.
“Pushing Thermal Conductivity to Its Lower Limit in Crystals with Simple Structures.”
Nature Communications. Springer Nature, 2024. https://doi.org/10.1038/s41467-024-46799-3.
ieee: Z. Zeng et al., “Pushing thermal conductivity to its lower limit in
crystals with simple structures,” Nature Communications, vol. 15. Springer
Nature, 2024.
ista: Zeng Z, Shen X, Cheng R, Perez O, Ouyang N, Fan Z, Lemoine P, Raveau B, Guilmeau
E, Chen Y. 2024. Pushing thermal conductivity to its lower limit in crystals with
simple structures. Nature Communications. 15, 3007.
mla: Zeng, Zezhu, et al. “Pushing Thermal Conductivity to Its Lower Limit in Crystals
with Simple Structures.” Nature Communications, vol. 15, 3007, Springer
Nature, 2024, doi:10.1038/s41467-024-46799-3.
short: Z. Zeng, X. Shen, R. Cheng, O. Perez, N. Ouyang, Z. Fan, P. Lemoine, B. Raveau,
E. Guilmeau, Y. Chen, Nature Communications 15 (2024).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: "All necessary source data files generated for this study
are available in the SI repository https://github.com/ZengZezhu/Thermal-conductivity-AgTlI2
see ref 72.\r\n72. Zeng, Z. et al. Source data for pushing thermal conductivity
to its lower limit in crystals with simple structures. Zenodo (2024)."
date_created: 2024-04-14T22:01:00Z
date_published: 2024-04-08T00:00:00Z
date_updated: 2026-08-07T10:33:08Z
day: '08'
ddc:
- '530'
department:
- _id: BiCh
doi: 10.1038/s41467-024-46799-3
ec_funded: 1
external_id:
arxiv:
- '2310.01838'
isi:
- '001198902100029'
pmid:
- '38589376'
file:
- access_level: open_access
checksum: f81bd6ba42f740d060fb446eeebc1035
content_type: application/pdf
creator: cchlebak
date_created: 2024-04-26T10:34:07Z
date_updated: 2024-04-26T10:34:07Z
file_id: '15346'
file_name: 2024_NatComm_Zeng.pdf
file_size: 3049375
relation: main_file
success: 1
file_date_updated: 2024-04-26T10:34:07Z
has_accepted_license: '1'
intvolume: ' 15'
isi: 1
language:
- iso: eng
month: '04'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Nature Communications
publication_identifier:
eissn:
- 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Pushing thermal conductivity to its lower limit in crystals with simple structures
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: 15
year: '2024'
...
---
_id: '15052'
abstract:
- lang: eng
text: "Substrate induces mechanical strain on perovskite devices, which can result
in alterations to its lattice dynamics and thermal transport. Herein, we have
performed a theoretical investigation on the anharmonic lattice dynamics and thermal
property of perovskite Rb2SnBr6 and Cs2SnBr6 under strains using perturbation
theory up to the fourth-order terms and the unified thermal transport theory.
We demonstrate a pronounced hardening of low-frequency optical phonons as temperature
increases, indicating strong lattice anharmonicity and the necessity of adopting
temperature-dependent interatomic force constants in the lattice thermal conductivity
(\r\nκL) calculations. It is found that the low-lying optical phonon modes of
Rb2SnBr6 are extremely soft and their phonon energies are almost strain independent,
which ultimately lead to a lower \r\nκL and a weaker strain dependence than Cs2SnBr6.
We further reveal that the strain dependence of these phonon modes in the A2XB6-type
perovskites weakens as their ibrational frequency decreases. This study deepens
the understanding of lattice thermal transport in perovskites A2XB6 and provides
a perspective on the selection of materials that meet the expected thermal behaviors
in practical applications."
acknowledgement: "This work is supported by the Research Grants Council of Hong Kong
(C7002-22Y and 17318122). The authors are grateful for the research computing facilities
offered by\r\nITS, HKU. Z.Z. acknowledges the European Union’s Horizon 2020 research
and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 101034413."
article_number: '054305'
article_processing_charge: No
article_type: original
author:
- first_name: Ruihuan
full_name: Cheng, Ruihuan
last_name: Cheng
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Chen
full_name: Wang, Chen
last_name: Wang
- first_name: Niuchang
full_name: Ouyang, Niuchang
last_name: Ouyang
- first_name: Yue
full_name: Chen, Yue
last_name: Chen
citation:
ama: Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. Impact of strain-insensitive low-frequency
phonon modes on lattice thermal transport in AxXB6-type perovskites. Physical
Review B. 2024;109(5). doi:10.1103/physrevb.109.054305
apa: Cheng, R., Zeng, Z., Wang, C., Ouyang, N., & Chen, Y. (2024). Impact of
strain-insensitive low-frequency phonon modes on lattice thermal transport in
AxXB6-type perovskites. Physical Review B. American Physical Society. https://doi.org/10.1103/physrevb.109.054305
chicago: Cheng, Ruihuan, Zezhu Zeng, Chen Wang, Niuchang Ouyang, and Yue Chen. “Impact
of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport
in AxXB6-Type Perovskites.” Physical Review B. American Physical Society,
2024. https://doi.org/10.1103/physrevb.109.054305.
ieee: R. Cheng, Z. Zeng, C. Wang, N. Ouyang, and Y. Chen, “Impact of strain-insensitive
low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites,”
Physical Review B, vol. 109, no. 5. American Physical Society, 2024.
ista: Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. 2024. Impact of strain-insensitive
low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites.
Physical Review B. 109(5), 054305.
mla: Cheng, Ruihuan, et al. “Impact of Strain-Insensitive Low-Frequency Phonon Modes
on Lattice Thermal Transport in AxXB6-Type Perovskites.” Physical Review B,
vol. 109, no. 5, 054305, American Physical Society, 2024, doi:10.1103/physrevb.109.054305.
short: R. Cheng, Z. Zeng, C. Wang, N. Ouyang, Y. Chen, Physical Review B 109 (2024).
das_tickbox: '0'
date_created: 2024-03-04T07:41:23Z
date_published: 2024-02-14T00:00:00Z
date_updated: 2026-08-07T10:30:33Z
day: '14'
department:
- _id: BiCh
doi: 10.1103/physrevb.109.054305
ec_funded: 1
external_id:
isi:
- '001198615900003'
intvolume: ' 109'
isi: 1
issue: '5'
language:
- iso: eng
month: '02'
oa_version: None
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Impact of strain-insensitive low-frequency phonon modes on lattice thermal
transport in AxXB6-type perovskites
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 109
year: '2024'
...
---
OA_place: publisher
OA_type: hybrid
_id: '18952'
abstract:
- lang: eng
text: 'A seventh blind test of crystal structure prediction was organized by the
Cambridge Crystallographic Data Centre featuring seven target systems of varying
complexity: a silicon and iodine-containing molecule, a copper coordination complex,
a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly
flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this
first of two parts focusing on structure generation methods, many crystal structure
prediction (CSP) methods performed well for the small but flexible agrochemical
compound, successfully reproducing the experimentally observed crystal structures,
while few groups were successful for the systems of higher complexity. A powder
X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully
determining a crystal structure from a low-quality PXRD pattern. The use of CSP
in the prediction of likely cocrystal stoichiometry was also explored, demonstrating
multiple possible approaches. Crystallographic disorder emerged as an important
theme throughout the test as both a challenge for analysis and a major achievement
where two groups blindly predicted the existence of disorder for the first time.
Additionally, large-scale comparisons of the sets of predicted crystal structures
also showed that some methods yield sets that largely contain the same crystal
structures.'
acknowledgement: "The CCDC Blind Test Team. The CCDC organizers (L. M. Hunnisett,
J. Nyman, N. Francia, I. Sugden, G. Sadiq, and J. C. Cole) gratefully acknowledge
numerous CCDC colleagues for\r\ntheir helpful feedback and suggestions on the manuscript
(P. McCabe, E. Pidcock, P. Martinez-Bulit, C. Kingsbury), providing useful python
knowledge (A. Moldovan), providing and maintaining internal compute resources (K.
Taylor, M. Burling, J. Swift, L. Wallis), monitoring and depositing structures in
the CSD (S. Ward, K. Orzechowska, V. Menon), support in organization of the blind
test meeting (E. Clarke),and improvements to the Crystal Packing Similarity tool
(M.\r\nRead). Data analysis was performed using resources provided by the Cambridge
Service for Data Driven Discovery (CSD3) operated by the University of Cambridge
Research Computing Service (www.csd3.cam.ac.uk), provided by Dell EMC and Intel
using Tier-2 funding from the Engineering and Physical Sciences Research Council
(capital grant EP/T022159/1), and DiRAC funding from the Science and Technology
Facilities Council (www.dirac.ac.uk). N. Francia thanks M. Salvalaglio for advice
on the metadynamics simulations and the University College London for providing
access to the Kathleen High Performance Computing Facility Kathleen@UCL) on which
simulations were performed. N. Francia also thanks V. Kurlin and D. E. Widdowson
for counselling on crystal structure similarity. I. Sugden and N. Francia participated
in the blind test as members of Groups 1 and 24, respectively. They were involved
in the analysis of the results.\r\nand in writing this paper only after all results
were made\r\navailable to participants."
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Lily M.
full_name: Hunnisett, Lily M.
last_name: Hunnisett
- first_name: Jonas
full_name: Nyman, Jonas
last_name: Nyman
- first_name: Nicholas
full_name: Francia, Nicholas
last_name: Francia
- first_name: Nathan S.
full_name: Abraham, Nathan S.
last_name: Abraham
- first_name: Claire S.
full_name: Adjiman, Claire S.
last_name: Adjiman
- first_name: Srinivasulu
full_name: Aitipamula, Srinivasulu
last_name: Aitipamula
- first_name: Tamador
full_name: Alkhidir, Tamador
last_name: Alkhidir
- first_name: Mubarak
full_name: Almehairbi, Mubarak
last_name: Almehairbi
- first_name: Andrea
full_name: Anelli, Andrea
last_name: Anelli
- first_name: Dylan M.
full_name: Anstine, Dylan M.
last_name: Anstine
- first_name: John E.
full_name: Anthony, John E.
last_name: Anthony
- first_name: Joseph E.
full_name: Arnold, Joseph E.
last_name: Arnold
- first_name: Faezeh
full_name: Bahrami, Faezeh
last_name: Bahrami
- first_name: Michael A.
full_name: Bellucci, Michael A.
last_name: Bellucci
- first_name: Rajni M.
full_name: Bhardwaj, Rajni M.
last_name: Bhardwaj
- first_name: Imanuel
full_name: Bier, Imanuel
last_name: Bier
- first_name: Joanna A.
full_name: Bis, Joanna A.
last_name: Bis
- first_name: A. Daniel
full_name: Boese, A. Daniel
last_name: Boese
- first_name: David H.
full_name: Bowskill, David H.
last_name: Bowskill
- first_name: James
full_name: Bramley, James
last_name: Bramley
- first_name: Jan Gerit
full_name: Brandenburg, Jan Gerit
last_name: Brandenburg
- first_name: Doris E.
full_name: Braun, Doris E.
last_name: Braun
- first_name: Patrick W. V.
full_name: Butler, Patrick W. V.
last_name: Butler
- first_name: Joseph
full_name: Cadden, Joseph
last_name: Cadden
- first_name: Stephen
full_name: Carino, Stephen
last_name: Carino
- first_name: Eric J.
full_name: Chan, Eric J.
last_name: Chan
- first_name: Chao
full_name: Chang, Chao
last_name: Chang
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
- first_name: Sarah M.
full_name: Clarke, Sarah M.
last_name: Clarke
- first_name: Simon J.
full_name: Coles, Simon J.
last_name: Coles
- first_name: Richard I.
full_name: Cooper, Richard I.
last_name: Cooper
- first_name: Ricky
full_name: Couch, Ricky
last_name: Couch
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full_name: Cuadrado, Ramon
last_name: Cuadrado
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last_name: Darden
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last_name: Day
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last_name: Dietrich
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last_name: Ding
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last_name: DiPasquale
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full_name: Dhokale, Bhausaheb
last_name: Dhokale
- first_name: Bouke P.
full_name: van Eijck, Bouke P.
last_name: van Eijck
- first_name: Mark R. J.
full_name: Elsegood, Mark R. J.
last_name: Elsegood
- first_name: Dzmitry
full_name: Firaha, Dzmitry
last_name: Firaha
- first_name: Wenbo
full_name: Fu, Wenbo
last_name: Fu
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full_name: Fukuzawa, Kaori
last_name: Fukuzawa
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full_name: Glover, Joseph
last_name: Glover
- first_name: Hitoshi
full_name: Goto, Hitoshi
last_name: Goto
- first_name: Chandler
full_name: Greenwell, Chandler
last_name: Greenwell
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full_name: Guo, Rui
last_name: Guo
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full_name: Harter, Jürgen
last_name: Harter
- first_name: Julian
full_name: Helfferich, Julian
last_name: Helfferich
- first_name: Detlef W. M.
full_name: Hofmann, Detlef W. M.
last_name: Hofmann
- first_name: Johannes
full_name: Hoja, Johannes
last_name: Hoja
- first_name: John
full_name: Hone, John
last_name: Hone
- first_name: Richard
full_name: Hong, Richard
last_name: Hong
- first_name: Geoffrey
full_name: Hutchison, Geoffrey
last_name: Hutchison
- first_name: Yasuhiro
full_name: Ikabata, Yasuhiro
last_name: Ikabata
- first_name: Olexandr
full_name: Isayev, Olexandr
last_name: Isayev
- first_name: Ommair
full_name: Ishaque, Ommair
last_name: Ishaque
- first_name: Varsha
full_name: Jain, Varsha
last_name: Jain
- first_name: Yingdi
full_name: Jin, Yingdi
last_name: Jin
- first_name: Aling
full_name: Jing, Aling
last_name: Jing
- first_name: Erin R.
full_name: Johnson, Erin R.
last_name: Johnson
- first_name: Ian
full_name: Jones, Ian
last_name: Jones
- first_name: K. V. Jovan
full_name: Jose, K. V. Jovan
last_name: Jose
- first_name: Elena A.
full_name: Kabova, Elena A.
last_name: Kabova
- first_name: Adam
full_name: Keates, Adam
last_name: Keates
- first_name: Paul F.
full_name: Kelly, Paul F.
last_name: Kelly
- first_name: Dmitry
full_name: Khakimov, Dmitry
last_name: Khakimov
- first_name: Stefanos
full_name: Konstantinopoulos, Stefanos
last_name: Konstantinopoulos
- first_name: Liudmila N.
full_name: Kuleshova, Liudmila N.
last_name: Kuleshova
- first_name: He
full_name: Li, He
last_name: Li
- first_name: Xiaolu
full_name: Lin, Xiaolu
last_name: Lin
- first_name: Alexander
full_name: List, Alexander
last_name: List
- first_name: Congcong
full_name: Liu, Congcong
last_name: Liu
- first_name: Yifei Michelle
full_name: Liu, Yifei Michelle
last_name: Liu
- first_name: Zenghui
full_name: Liu, Zenghui
last_name: Liu
- first_name: Zhi-Pan
full_name: Liu, Zhi-Pan
last_name: Liu
- first_name: Joseph W.
full_name: Lubach, Joseph W.
last_name: Lubach
- first_name: Noa
full_name: Marom, Noa
last_name: Marom
- first_name: Alexander A.
full_name: Maryewski, Alexander A.
last_name: Maryewski
- first_name: Hiroyuki
full_name: Matsui, Hiroyuki
last_name: Matsui
- first_name: Alessandra
full_name: Mattei, Alessandra
last_name: Mattei
- first_name: R. Alex
full_name: Mayo, R. Alex
last_name: Mayo
- first_name: John W.
full_name: Melkumov, John W.
last_name: Melkumov
- first_name: Sharmarke
full_name: Mohamed, Sharmarke
last_name: Mohamed
- first_name: Zahrasadat
full_name: Momenzadeh Abardeh, Zahrasadat
last_name: Momenzadeh Abardeh
- first_name: Hari S.
full_name: Muddana, Hari S.
last_name: Muddana
- first_name: Naofumi
full_name: Nakayama, Naofumi
last_name: Nakayama
- first_name: Kamal Singh
full_name: Nayal, Kamal Singh
last_name: Nayal
- first_name: Marcus A.
full_name: Neumann, Marcus A.
last_name: Neumann
- first_name: Rahul
full_name: Nikhar, Rahul
last_name: Nikhar
- first_name: Shigeaki
full_name: Obata, Shigeaki
last_name: Obata
- first_name: Dana
full_name: O'Connor, Dana
last_name: O'Connor
- first_name: Artem R.
full_name: Oganov, Artem R.
last_name: Oganov
- first_name: Koji
full_name: Okuwaki, Koji
last_name: Okuwaki
- first_name: Alberto
full_name: Otero-de-la-Roza, Alberto
last_name: Otero-de-la-Roza
- first_name: Constantinos C.
full_name: Pantelides, Constantinos C.
last_name: Pantelides
- first_name: Sean
full_name: Parkin, Sean
last_name: Parkin
- first_name: Chris J.
full_name: Pickard, Chris J.
last_name: Pickard
- first_name: Luca
full_name: Pilia, Luca
last_name: Pilia
- first_name: Tatyana
full_name: Pivina, Tatyana
last_name: Pivina
- first_name: Rafał
full_name: Podeszwa, Rafał
last_name: Podeszwa
- first_name: Alastair J. A.
full_name: Price, Alastair J. A.
last_name: Price
- first_name: Louise S.
full_name: Price, Louise S.
last_name: Price
- first_name: Sarah L.
full_name: Price, Sarah L.
last_name: Price
- first_name: Michael R.
full_name: Probert, Michael R.
last_name: Probert
- first_name: Angeles
full_name: Pulido, Angeles
last_name: Pulido
- first_name: Gunjan Rajendra
full_name: Ramteke, Gunjan Rajendra
last_name: Ramteke
- first_name: Atta Ur
full_name: Rehman, Atta Ur
last_name: Rehman
- first_name: Susan M.
full_name: Reutzel-Edens, Susan M.
last_name: Reutzel-Edens
- first_name: Jutta
full_name: Rogal, Jutta
last_name: Rogal
- first_name: Marta J.
full_name: Ross, Marta J.
last_name: Ross
- first_name: Adrian F.
full_name: Rumson, Adrian F.
last_name: Rumson
- first_name: Ghazala
full_name: Sadiq, Ghazala
last_name: Sadiq
- first_name: Zeinab M.
full_name: Saeed, Zeinab M.
last_name: Saeed
- first_name: Alireza
full_name: Salimi, Alireza
last_name: Salimi
- first_name: Matteo
full_name: Salvalaglio, Matteo
last_name: Salvalaglio
- first_name: Leticia
full_name: Sanders de Almada, Leticia
last_name: Sanders de Almada
- first_name: Kiran
full_name: Sasikumar, Kiran
last_name: Sasikumar
- first_name: Sivakumar
full_name: Sekharan, Sivakumar
last_name: Sekharan
- first_name: Cheng
full_name: Shang, Cheng
last_name: Shang
- first_name: Kenneth
full_name: Shankland, Kenneth
last_name: Shankland
- first_name: Kotaro
full_name: Shinohara, Kotaro
last_name: Shinohara
- first_name: Baimei
full_name: Shi, Baimei
last_name: Shi
- first_name: Xuekun
full_name: Shi, Xuekun
last_name: Shi
- first_name: A. Geoffrey
full_name: Skillman, A. Geoffrey
last_name: Skillman
- first_name: Hongxing
full_name: Song, Hongxing
last_name: Song
- first_name: Nina
full_name: Strasser, Nina
last_name: Strasser
- first_name: Jacco
full_name: van de Streek, Jacco
last_name: van de Streek
- first_name: Isaac J.
full_name: Sugden, Isaac J.
last_name: Sugden
- first_name: Guangxu
full_name: Sun, Guangxu
last_name: Sun
- first_name: Krzysztof
full_name: Szalewicz, Krzysztof
last_name: Szalewicz
- first_name: Benjamin I.
full_name: Tan, Benjamin I.
last_name: Tan
- first_name: Lu
full_name: Tan, Lu
last_name: Tan
- first_name: Frank
full_name: Tarczynski, Frank
last_name: Tarczynski
- first_name: Christopher R.
full_name: Taylor, Christopher R.
last_name: Taylor
- first_name: Alexandre
full_name: Tkatchenko, Alexandre
last_name: Tkatchenko
- first_name: Rithwik
full_name: Tom, Rithwik
last_name: Tom
- first_name: Mark E.
full_name: Tuckerman, Mark E.
last_name: Tuckerman
- first_name: Yohei
full_name: Utsumi, Yohei
last_name: Utsumi
- first_name: Leslie
full_name: Vogt-Maranto, Leslie
last_name: Vogt-Maranto
- first_name: Jake
full_name: Weatherston, Jake
last_name: Weatherston
- first_name: Luke J.
full_name: Wilkinson, Luke J.
last_name: Wilkinson
- first_name: Robert D.
full_name: Willacy, Robert D.
last_name: Willacy
- first_name: Lukasz
full_name: Wojtas, Lukasz
last_name: Wojtas
- first_name: Grahame R.
full_name: Woollam, Grahame R.
last_name: Woollam
- first_name: Zhuocen
full_name: Yang, Zhuocen
last_name: Yang
- first_name: Etsuo
full_name: Yonemochi, Etsuo
last_name: Yonemochi
- first_name: Xin
full_name: Yue, Xin
last_name: Yue
- first_name: Qun
full_name: Zeng, Qun
last_name: Zeng
- first_name: Yizu
full_name: Zhang, Yizu
last_name: Zhang
- first_name: Tian
full_name: Zhou, Tian
last_name: Zhou
- first_name: Yunfei
full_name: Zhou, Yunfei
last_name: Zhou
- first_name: Roman
full_name: Zubatyuk, Roman
last_name: Zubatyuk
- first_name: Jason C.
full_name: Cole, Jason C.
last_name: Cole
citation:
ama: 'Hunnisett LM, Nyman J, Francia N, et al. The seventh blind test of crystal
structure prediction: Structure generation methods. Acta Crystallographica
Section B. 2024;80(6):517-547. doi:10.1107/s2052520624007492'
apa: 'Hunnisett, L. M., Nyman, J., Francia, N., Abraham, N. S., Adjiman, C. S.,
Aitipamula, S., … Cole, J. C. (2024). The seventh blind test of crystal structure
prediction: Structure generation methods. Acta Crystallographica Section B.
International Union of Crystallography. https://doi.org/10.1107/s2052520624007492'
chicago: 'Hunnisett, Lily M., Jonas Nyman, Nicholas Francia, Nathan S. Abraham,
Claire S. Adjiman, Srinivasulu Aitipamula, Tamador Alkhidir, et al. “The Seventh
Blind Test of Crystal Structure Prediction: Structure Generation Methods.” Acta
Crystallographica Section B. International Union of Crystallography, 2024.
https://doi.org/10.1107/s2052520624007492.'
ieee: 'L. M. Hunnisett et al., “The seventh blind test of crystal structure
prediction: Structure generation methods,” Acta Crystallographica Section B,
vol. 80, no. 6. International Union of Crystallography, pp. 517–547, 2024.'
ista: 'Hunnisett LM et al. 2024. The seventh blind test of crystal structure prediction:
Structure generation methods. Acta Crystallographica Section B. 80(6), 517–547.'
mla: 'Hunnisett, Lily M., et al. “The Seventh Blind Test of Crystal Structure Prediction:
Structure Generation Methods.” Acta Crystallographica Section B, vol. 80,
no. 6, International Union of Crystallography, 2024, pp. 517–47, doi:10.1107/s2052520624007492.'
short: L.M. Hunnisett, J. Nyman, N. Francia, N.S. Abraham, C.S. Adjiman, S. Aitipamula,
T. Alkhidir, M. Almehairbi, A. Anelli, D.M. Anstine, J.E. Anthony, J.E. Arnold,
F. Bahrami, M.A. Bellucci, R.M. Bhardwaj, I. Bier, J.A. Bis, A.D. Boese, D.H.
Bowskill, J. Bramley, J.G. Brandenburg, D.E. Braun, P.W.V. Butler, J. Cadden,
S. Carino, E.J. Chan, C. Chang, B. Cheng, S.M. Clarke, S.J. Coles, R.I. Cooper,
R. Couch, R. Cuadrado, T. Darden, G.M. Day, H. Dietrich, Y. Ding, A. DiPasquale,
B. Dhokale, B.P. van Eijck, M.R.J. Elsegood, D. Firaha, W. Fu, K. Fukuzawa, J.
Glover, H. Goto, C. Greenwell, R. Guo, J. Harter, J. Helfferich, D.W.M. Hofmann,
J. Hoja, J. Hone, R. Hong, G. Hutchison, Y. Ikabata, O. Isayev, O. Ishaque, V.
Jain, Y. Jin, A. Jing, E.R. Johnson, I. Jones, K.V.J. Jose, E.A. Kabova, A. Keates,
P.F. Kelly, D. Khakimov, S. Konstantinopoulos, L.N. Kuleshova, H. Li, X. Lin,
A. List, C. Liu, Y.M. Liu, Z. Liu, Z.-P. Liu, J.W. Lubach, N. Marom, A.A. Maryewski,
H. Matsui, A. Mattei, R.A. Mayo, J.W. Melkumov, S. Mohamed, Z. Momenzadeh Abardeh,
H.S. Muddana, N. Nakayama, K.S. Nayal, M.A. Neumann, R. Nikhar, S. Obata, D. O’Connor,
A.R. Oganov, K. Okuwaki, A. Otero-de-la-Roza, C.C. Pantelides, S. Parkin, C.J.
Pickard, L. Pilia, T. Pivina, R. Podeszwa, A.J.A. Price, L.S. Price, S.L. Price,
M.R. Probert, A. Pulido, G.R. Ramteke, A.U. Rehman, S.M. Reutzel-Edens, J. Rogal,
M.J. Ross, A.F. Rumson, G. Sadiq, Z.M. Saeed, A. Salimi, M. Salvalaglio, L. Sanders
de Almada, K. Sasikumar, S. Sekharan, C. Shang, K. Shankland, K. Shinohara, B.
Shi, X. Shi, A.G. Skillman, H. Song, N. Strasser, J. van de Streek, I.J. Sugden,
G. Sun, K. Szalewicz, B.I. Tan, L. Tan, F. Tarczynski, C.R. Taylor, A. Tkatchenko,
R. Tom, M.E. Tuckerman, Y. Utsumi, L. Vogt-Maranto, J. Weatherston, L.J. Wilkinson,
R.D. Willacy, L. Wojtas, G.R. Woollam, Z. Yang, E. Yonemochi, X. Yue, Q. Zeng,
Y. Zhang, T. Zhou, Y. Zhou, R. Zubatyuk, J.C. Cole, Acta Crystallographica Section
B 80 (2024) 517–547.
das_tickbox: '0'
date_created: 2025-01-29T11:07:36Z
date_published: 2024-12-01T00:00:00Z
date_updated: 2026-08-07T10:46:53Z
day: '01'
ddc:
- '540'
department:
- _id: BiCh
doi: 10.1107/s2052520624007492
external_id:
isi:
- '001388840500003'
pmid:
- '39405196'
file:
- access_level: open_access
checksum: 33b8083e76564cc918182b0b0b2cc023
content_type: application/pdf
creator: dernst
date_created: 2025-01-29T11:09:48Z
date_updated: 2025-01-29T11:09:48Z
file_id: '18954'
file_name: 2024_ActaCrystallographicaB_Hunnisett.pdf
file_size: 10061037
relation: main_file
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file_date_updated: 2025-01-29T11:09:48Z
has_accepted_license: '1'
intvolume: ' 80'
isi: 1
issue: '6'
language:
- iso: eng
month: '12'
oa: 1
oa_version: Published Version
page: 517-547
pmid: 1
publication: Acta Crystallographica Section B
publication_identifier:
issn:
- 2052-5206
publication_status: published
publisher: International Union of Crystallography
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: 'The seventh blind test of crystal structure prediction: Structure generation
methods'
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: 80
year: '2024'
...
---
_id: '15359'
abstract:
- lang: eng
text: Molecular dynamics (MD) simulations play an important role in understanding
and engineering heat transport properties of complex materials. An essential requirement
for reliably predicting heat transport properties is the use of accurate and efficient
interatomic potentials. Recently, machine-learned potentials (MLPs) have shown
great promise in providing the required accuracy for a broad range of materials.
In this mini-review and tutorial, we delve into the fundamentals of heat transport,
explore pertinent MD simulation methods, and survey the applications of MLPs in
MD simulations of heat transport. Furthermore, we provide a step-by-step tutorial
on developing MLPs for highly efficient and predictive heat transport simulations,
utilizing the neuroevolution potentials as implemented in the GPUMD package. Our
aim with this mini-review and tutorial is to empower researchers with valuable
insights into cutting-edge methodologies that can significantly enhance the accuracy
and efficiency of MD simulations for heat transport studies.
acknowledgement: H.D. is supported by the Science Foundation from the Education Department
of Liaoning Province (No. JYTMS20231613) and the Doctoral start-up Fund of Bohai
University (No. 0523bs008). P.Y. is supported by the Israel Academy of Sciences
and Humanities & Council for Higher Education Excellence Fellowship Program for
International Postdoctoral Researchers. K.X. and T.L. acknowledge support from the
National Key R&D Project from Ministry of Science and Technology of China (No. 2022YFA1203100),
the Research Grants Council of Hong Kong (No. AoE/P-701/20), and RGC GRF (No. 14220022).
Z.Z. acknowledges the European Union’s Horizon 2020 research and innovation programme
under the Marie Skłodowska-Curie Grant Agreement No. 101034413. S.X. acknowledges
financial support from the National Natural Science Foundation of China (NNSFC)
(Grant No. 12174276).
article_number: '161101'
article_processing_charge: Yes (in subscription journal)
article_type: review
arxiv: 1
author:
- first_name: Haikuan
full_name: Dong, Haikuan
last_name: Dong
- first_name: Yongbo
full_name: Shi, Yongbo
last_name: Shi
- first_name: Penghua
full_name: Ying, Penghua
last_name: Ying
- first_name: Ke
full_name: Xu, Ke
last_name: Xu
- first_name: Ting
full_name: Liang, Ting
last_name: Liang
- first_name: Yanzhou
full_name: Wang, Yanzhou
last_name: Wang
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Xin
full_name: Wu, Xin
last_name: Wu
- first_name: Wenjiang
full_name: Zhou, Wenjiang
last_name: Zhou
- first_name: Shiyun
full_name: Xiong, Shiyun
last_name: Xiong
- first_name: Shunda
full_name: Chen, Shunda
last_name: Chen
- first_name: Zheyong
full_name: Fan, Zheyong
last_name: Fan
citation:
ama: 'Dong H, Shi Y, Ying P, et al. Molecular dynamics simulations of heat transport
using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution
potentials. Journal of Applied Physics. 2024;135(16). doi:10.1063/5.0200833'
apa: 'Dong, H., Shi, Y., Ying, P., Xu, K., Liang, T., Wang, Y., … Fan, Z. (2024).
Molecular dynamics simulations of heat transport using machine-learned potentials:
A mini-review and tutorial on GPUMD with neuroevolution potentials. Journal
of Applied Physics. AIP Publishing. https://doi.org/10.1063/5.0200833'
chicago: 'Dong, Haikuan, Yongbo Shi, Penghua Ying, Ke Xu, Ting Liang, Yanzhou Wang,
Zezhu Zeng, et al. “Molecular Dynamics Simulations of Heat Transport Using Machine-Learned
Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution Potentials.”
Journal of Applied Physics. AIP Publishing, 2024. https://doi.org/10.1063/5.0200833.'
ieee: 'H. Dong et al., “Molecular dynamics simulations of heat transport
using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution
potentials,” Journal of Applied Physics, vol. 135, no. 16. AIP Publishing,
2024.'
ista: 'Dong H, Shi Y, Ying P, Xu K, Liang T, Wang Y, Zeng Z, Wu X, Zhou W, Xiong
S, Chen S, Fan Z. 2024. Molecular dynamics simulations of heat transport using
machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution
potentials. Journal of Applied Physics. 135(16), 161101.'
mla: 'Dong, Haikuan, et al. “Molecular Dynamics Simulations of Heat Transport Using
Machine-Learned Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution
Potentials.” Journal of Applied Physics, vol. 135, no. 16, 161101, AIP
Publishing, 2024, doi:10.1063/5.0200833.'
short: H. Dong, Y. Shi, P. Ying, K. Xu, T. Liang, Y. Wang, Z. Zeng, X. Wu, W. Zhou,
S. Xiong, S. Chen, Z. Fan, Journal of Applied Physics 135 (2024).
das_tickbox: '1'
dataavailabilitystatement: All the training and test datasets and the trained NEP
models for crystalline silicon are freely available at https://gitlab.com/brucefan1983/nep-data.
The training datasets, trained NEP, DP, and MTP models for graphene and MD input
files for reproducing Fig. 3 are freely available at https://github.com/hityingph/supporting-info/tree/main/Dong_GPUMD_Tutorial_2024.
date_created: 2024-05-05T22:01:03Z
date_published: 2024-04-28T00:00:00Z
date_updated: 2026-08-07T10:35:13Z
day: '28'
ddc:
- '530'
department:
- _id: BiCh
doi: 10.1063/5.0200833
ec_funded: 1
external_id:
arxiv:
- '2401.16249'
isi:
- '001215967400009'
file:
- access_level: open_access
checksum: 4d6abb3ebe058ce8eebf4fc7e9cdda0d
content_type: application/pdf
creator: dernst
date_created: 2024-05-13T08:07:44Z
date_updated: 2024-05-13T08:07:44Z
file_id: '15382'
file_name: 2024_JourApplPhysics_Dong.pdf
file_size: 3240613
relation: main_file
success: 1
file_date_updated: 2024-05-13T08:07:44Z
has_accepted_license: '1'
intvolume: ' 135'
isi: 1
issue: '16'
language:
- iso: eng
month: '04'
oa: 1
oa_version: Preprint
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Journal of Applied Physics
publication_identifier:
eissn:
- 1089-7550
issn:
- 0021-8979
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://gitlab.com/brucefan1983/nep-data
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: 'Molecular dynamics simulations of heat transport using machine-learned potentials:
A mini-review and tutorial on GPUMD with neuroevolution potentials'
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: 135
year: '2024'
...
---
OA_place: publisher
OA_type: hybrid
_id: '18452'
abstract:
- lang: eng
text: 'Diffusion models have recently emerged as powerful tools for the generation
of new molecular and material structures. The key insight is that the noise in
these models is related to the response of the atoms to displacement, and the
denoising step is thus analogous to the geometry relaxation of atomistic systems
starting from a random structure. Building on this, we present a generative method
called Response Matching (RM), which leverages the fact that each stable material
or molecule exists at the minimum of its potential energy surface. Any perturbation
induces a response in energy and stress, driving the structure back to equilibrium.
Matching this response is closely related to score matching in diffusion models.
Another important aspect of state-of-the-art diffusion models is the incorporation
of physical symmetries such as translation, rotation, and periodicity. RM employs
a machine learning interatomic potential and random structure search as the denoising
model, inherently respecting these symmetries and exploiting the locality of atomic
interactions. RM handles both molecules and bulk materials under the same framework.
Its efficiency and generalization are demonstrated on three systems: a small organic
molecular data set, stable crystals from the Materials Project, and one-shot learning
on a single diamond configuration.'
acknowledgement: B.C. thanks Chris Pickard for enlightening discussions.
article_processing_charge: Yes (in subscription journal)
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. Response matching for generating materials and molecules. Journal
of Chemical Theory and Computation. 2024;20(20):9259-9266. doi:10.1021/acs.jctc.4c00998
apa: Cheng, B. (2024). Response matching for generating materials and molecules.
Journal of Chemical Theory and Computation. American Chemical Society.
https://doi.org/10.1021/acs.jctc.4c00998
chicago: Cheng, Bingqing. “Response Matching for Generating Materials and Molecules.”
Journal of Chemical Theory and Computation. American Chemical Society,
2024. https://doi.org/10.1021/acs.jctc.4c00998.
ieee: B. Cheng, “Response matching for generating materials and molecules,” Journal
of Chemical Theory and Computation, vol. 20, no. 20. American Chemical Society,
pp. 9259–9266, 2024.
ista: Cheng B. 2024. Response matching for generating materials and molecules. Journal
of Chemical Theory and Computation. 20(20), 9259–9266.
mla: Cheng, Bingqing. “Response Matching for Generating Materials and Molecules.”
Journal of Chemical Theory and Computation, vol. 20, no. 20, American Chemical
Society, 2024, pp. 9259–66, doi:10.1021/acs.jctc.4c00998.
short: B. Cheng, Journal of Chemical Theory and Computation 20 (2024) 9259–9266.
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: The training scripts, trained models, and training data
are available at https://github.com/BingqingCheng/cace-rm.
date_created: 2024-10-20T22:02:07Z
date_published: 2024-10-22T00:00:00Z
date_updated: 2026-08-07T10:36:38Z
day: '22'
ddc:
- '540'
department:
- _id: BiCh
doi: 10.1021/acs.jctc.4c00998
external_id:
arxiv:
- '2405.09057'
isi:
- '001330001500001'
pmid:
- '39365029'
file:
- access_level: open_access
checksum: aca0011bba4846140809b5af583daa9a
content_type: application/pdf
creator: dernst
date_created: 2025-01-13T09:11:09Z
date_updated: 2025-01-13T09:11:09Z
file_id: '18832'
file_name: 2024_JCTC_Cheng.pdf
file_size: 4758251
relation: main_file
success: 1
file_date_updated: 2025-01-13T09:11:09Z
has_accepted_license: '1'
intvolume: ' 20'
isi: 1
issue: '20'
language:
- iso: eng
month: '10'
oa: 1
oa_version: Published Version
page: 9259-9266
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'
related_material:
link:
- relation: software
url: https://github.com/BingqingCheng/cace
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Response matching for generating materials and molecules
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: 20
year: '2024'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '17322'
abstract:
- lang: eng
text: Machine learning interatomic potentials are revolutionizing large-scale, accurate
atomistic modeling in material science and chemistry. Many potentials use atomic
cluster expansion or equivariant message-passing frameworks. Such frameworks typically
use spherical harmonics as angular basis functions, followed by Clebsch-Gordan
contraction to maintain rotational symmetry. We propose a mathematically equivalent
and simple alternative that performs all operations in the Cartesian coordinates.
This approach provides a complete set of polynormially independent features of
atomic environments while maintaining interaction body orders. Additionally, we
integrate low-dimensional embeddings of various chemical elements, trainable radial
channel coupling, and inter-atomic message passing. The resulting potential, named
Cartesian Atomic Cluster Expansion (CACE), exhibits good accuracy, stability,
and generalizability. We validate its performance in diverse systems, including
bulk water, small molecules, and 25-element high-entropy alloys.
acknowledgement: B.C. thanks Ralf Drautz and Ngoc Cuong Nguyen for illuminating discussions.
article_number: '157'
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. Cartesian atomic cluster expansion for machine learning interatomic
potentials. npj Computational Materials. 2024;10. doi:10.1038/s41524-024-01332-4
apa: Cheng, B. (2024). Cartesian atomic cluster expansion for machine learning interatomic
potentials. Npj Computational Materials. Springer Nature. https://doi.org/10.1038/s41524-024-01332-4
chicago: Cheng, Bingqing. “Cartesian Atomic Cluster Expansion for Machine Learning
Interatomic Potentials.” Npj Computational Materials. Springer Nature,
2024. https://doi.org/10.1038/s41524-024-01332-4.
ieee: B. Cheng, “Cartesian atomic cluster expansion for machine learning interatomic
potentials,” npj Computational Materials, vol. 10. Springer Nature, 2024.
ista: Cheng B. 2024. Cartesian atomic cluster expansion for machine learning interatomic
potentials. npj Computational Materials. 10, 157.
mla: Cheng, Bingqing. “Cartesian Atomic Cluster Expansion for Machine Learning Interatomic
Potentials.” Npj Computational Materials, vol. 10, 157, Springer Nature,
2024, doi:10.1038/s41524-024-01332-4.
short: B. Cheng, Npj Computational Materials 10 (2024).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: The water dataset is from https://github.com/BingqingCheng/ab-initio-thermodynamics-of-water.
MD17-ethanol is from http://www.sgdml.org/#datasets. BPA is from ref. 43, downloaded
from https://github.com/davkovacs/BOTNet-datasets. The HEA25 dataset is from ref.
45, downloaded from https://archive.materialscloud.org/record/2023.57. The training
scripts, trained CACE potentials, and MD input files are available at https://github.com/BingqingCheng/cacefit.
date_created: 2024-07-28T22:01:08Z
date_published: 2024-07-18T00:00:00Z
date_updated: 2026-08-07T10:41:14Z
day: '18'
ddc:
- '000'
department:
- _id: BiCh
doi: 10.1038/s41524-024-01332-4
external_id:
arxiv:
- '2402.07472'
isi:
- '001271730700001'
file:
- access_level: open_access
checksum: e6b4d1a45a9ef1e9be35b313d96ebd6f
content_type: application/pdf
creator: dernst
date_created: 2025-01-09T12:36:48Z
date_updated: 2025-01-09T12:36:48Z
file_id: '18813'
file_name: 2024_npjComputationalMaterials_Cheng.pdf
file_size: 1659509
relation: main_file
success: 1
file_date_updated: 2025-01-09T12:36:48Z
has_accepted_license: '1'
intvolume: ' 10'
isi: 1
language:
- iso: eng
month: '07'
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: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Cartesian atomic cluster expansion for machine learning interatomic potentials
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: 10
year: '2024'
...
---
_id: '17278'
abstract:
- lang: eng
text: An azeotrope is a constant boiling point mixture, and its behavior is important
for fluid separation processes. Predicting azeotropes from atomistic simulations
is difficult due to the complexities and convergence problems of Monte Carlo and
free-energy perturbation techniques. Here, we present a methodology for predicting
the azeotropes of binary mixtures, which computes the compositional dependence
of chemical potentials from molecular dynamics simulations using the S0 method
and employs experimental boiling point and vaporization enthalpy data. Using this
methodology, we reproduce the azeotropes, or lack thereof, in five case studies,
including ethanol/water, ethanol/isooctane, methanol/water, hydrazine/water, and
acetone/chloroform mixtures. We find that it is crucial to use the experimental
boiling point and vaporization enthalpy for reliable azeotrope predictions, as
empirical force fields are not accurate enough for these quantities. Finally,
we use regular solution models to rationalize the azeotropes and reveal that they
tend to form when the mixture components have similar boiling points and strong
interactions.
acknowledgement: B.C. thanks Alessandro Laio, who introduced the phenomenon of azeotrope
and suggested using the S0 method to compute it. B.C. and X.W. thank Felix Wodaczek
for the insightful comments and suggestions on the manuscript. B.C. and X.W. acknowledge
the resources provided by the Cambridge Tier-2 system operated by the University
of Cambridge Research Computing Service, funded by EPSRC Tier-2 capital (Grant No.
EP/P020259/1).
article_number: '034111'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Xiaoyu
full_name: Wang, Xiaoyu
id: 8dff9c62-32b0-11ee-9fa8-fc73025e10f3
last_name: Wang
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Wang X, Cheng B. Integrating molecular dynamics simulations and experimental
data for azeotrope predictions in binary mixtures. Journal of Chemical Physics.
2024;161(3). doi:10.1063/5.0217232
apa: Wang, X., & Cheng, B. (2024). Integrating molecular dynamics simulations
and experimental data for azeotrope predictions in binary mixtures. Journal
of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0217232
chicago: Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations
and Experimental Data for Azeotrope Predictions in Binary Mixtures.” Journal
of Chemical Physics. AIP Publishing, 2024. https://doi.org/10.1063/5.0217232.
ieee: X. Wang and B. Cheng, “Integrating molecular dynamics simulations and experimental
data for azeotrope predictions in binary mixtures,” Journal of Chemical Physics,
vol. 161, no. 3. AIP Publishing, 2024.
ista: Wang X, Cheng B. 2024. Integrating molecular dynamics simulations and experimental
data for azeotrope predictions in binary mixtures. Journal of Chemical Physics.
161(3), 034111.
mla: Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations
and Experimental Data for Azeotrope Predictions in Binary Mixtures.” Journal
of Chemical Physics, vol. 161, no. 3, 034111, AIP Publishing, 2024, doi:10.1063/5.0217232.
short: X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: All simulation setups, analysis scripts, and raw data in
the study are available in the SI repository https://github.com/Xiaoyu-Wang-Stone/Azeotrope_S0.
date_created: 2024-07-21T22:01:00Z
date_published: 2024-07-14T00:00:00Z
date_updated: 2026-08-07T10:38:59Z
day: '14'
department:
- _id: BiCh
- _id: GradSch
doi: 10.1063/5.0217232
external_id:
arxiv:
- '2405.02216'
isi:
- '001281819100016'
pmid:
- '39007379'
intvolume: ' 161'
isi: 1
issue: '3'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2405.02216
month: '07'
oa: 1
oa_version: Preprint
pmid: 1
publication: Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/Xiaoyu-Wang-Stone/Azeotrope_S0
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Integrating molecular dynamics simulations and experimental data for azeotrope
predictions in binary mixtures
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 161
year: '2024'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '22513'
abstract:
- lang: eng
text: High elevation headwater catchments are complex hydrological systems that
seasonally buffer water and release it in the form of snow and ice melt, modulating
downstream runoff regimes and water availability. In High Mountain Asia (HMA),
where a wide range of climates from semi-arid to monsoonal exist, the importance
of the cryospheric contributions to the water budget varies with the amount and
seasonal distribution of precipitation. Losses due to evapotranspiration and sublimation
are to date largely unquantified components of the water budget in such catchments,
although they can be comparable in magnitude to glacier melt contributions to
streamflow. Here, we simulate the hydrology of three high elevation headwater
catchments in distinct climates in HMA over 10 years using an ecohydrological
model geared towards high-mountain areas including snow and glaciers, forced with
reanalysis data. Our results show that evapotranspiration and sublimation together
are most important at the semi-arid site, Kyzylsu, on the northernmost slopes
of the Pamir mountain range. Here, the evaporative loss amounts to 28% of the
water throughput, which we define as the total water added to, or removed from
the water balance within a year. In comparison, evaporative losses are 19% at
the Central Himalayan site Langtang and 13% at the wettest site, 24 K, on the
Southeastern Tibetan Plateau. At the three sites, respectively, sublimation removes
15%, 13% and 6% of snowfall, while evapotranspiration removes the equivalent of
76%, 28% and 19% of rainfall. In absolute terms, and across a comparable elevation
range, the highest ET flux is 413 mm yr−1 at 24 K, while the highest sublimation
flux is 91 mm yr−1 at Kyzylsu. During warm and dry years, glacier melt was found
to only partially compensate for the annual supply deficit.
article_number: '044057'
article_processing_charge: No
article_type: letter_note
author:
- first_name: S
full_name: Fugger, S
last_name: Fugger
- first_name: T E
full_name: Shaw, T E
last_name: Shaw
- first_name: A
full_name: Jouberton, A
last_name: Jouberton
- first_name: E S
full_name: Miles, E S
last_name: Miles
- first_name: P
full_name: Buri, P
last_name: Buri
- first_name: M
full_name: McCarthy, M
last_name: McCarthy
- first_name: C
full_name: Fyffe, C
last_name: Fyffe
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
- first_name: M
full_name: Kneib, M
last_name: Kneib
- first_name: Peter
full_name: Molnar, Peter
last_name: Molnar
- first_name: F
full_name: Pellicciotti, F
last_name: Pellicciotti
citation:
ama: Fugger S, Shaw TE, Jouberton A, et al. Hydrological regimes and evaporative
flux partitioning at the climatic ends of high mountain Asia. Environmental
Research Letters. 2024;19(4). doi:10.1088/1748-9326/ad25a0
apa: Fugger, S., Shaw, T. E., Jouberton, A., Miles, E. S., Buri, P., McCarthy, M.,
… Pellicciotti, F. (2024). Hydrological regimes and evaporative flux partitioning
at the climatic ends of high mountain Asia. Environmental Research Letters.
IOP Publishing. https://doi.org/10.1088/1748-9326/ad25a0
chicago: Fugger, S, T E Shaw, A Jouberton, E S Miles, P Buri, M McCarthy, C Fyffe,
et al. “Hydrological Regimes and Evaporative Flux Partitioning at the Climatic
Ends of High Mountain Asia.” Environmental Research Letters. IOP Publishing,
2024. https://doi.org/10.1088/1748-9326/ad25a0.
ieee: S. Fugger et al., “Hydrological regimes and evaporative flux partitioning
at the climatic ends of high mountain Asia,” Environmental Research Letters,
vol. 19, no. 4. IOP Publishing, 2024.
ista: Fugger S, Shaw TE, Jouberton A, Miles ES, Buri P, McCarthy M, Fyffe C, Fatichi
S, Kneib M, Molnar P, Pellicciotti F. 2024. Hydrological regimes and evaporative
flux partitioning at the climatic ends of high mountain Asia. Environmental Research
Letters. 19(4), 044057.
mla: Fugger, S., et al. “Hydrological Regimes and Evaporative Flux Partitioning
at the Climatic Ends of High Mountain Asia.” Environmental Research Letters,
vol. 19, no. 4, 044057, IOP Publishing, 2024, doi:10.1088/1748-9326/ad25a0.
short: S. Fugger, T.E. Shaw, A. Jouberton, E.S. Miles, P. Buri, M. McCarthy, C.
Fyffe, S. Fatichi, M. Kneib, P. Molnar, F. Pellicciotti, Environmental Research
Letters 19 (2024).
das_tickbox: '1'
date_created: 2026-07-27T12:30:24Z
date_published: 2024-04-09T00:00:00Z
date_updated: 2026-08-07T11:03:46Z
day: '09'
doi: 10.1088/1748-9326/ad25a0
extern: '1'
intvolume: ' 19'
issue: '4'
keyword:
- Glacio-hydrology
- High mountain Asia
- High mountain hydrology
- Ecohydrology
- Landsurface modelling
- Remote sensing hydrology
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1088/1748-9326/ad25a0
month: '04'
oa: 1
oa_version: Published Version
publication: Environmental Research Letters
publication_identifier:
eissn:
- 1748-9326
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Hydrological regimes and evaporative flux partitioning at the climatic ends
of high mountain Asia
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: 19
year: '2024'
...
---
APC_amount: 3062,93 EUR
OA_place: publisher
OA_type: hybrid
_id: '18525'
abstract:
- lang: eng
text: As their statistical power grows, genome-wide association studies (GWAS) have
identified an increasing number of loci underlying quantitative traits of interest.
These loci are scattered throughout the genome and are individually responsible
only for small fractions of the total heritable trait variance. The recently proposed
omnigenic model provides a conceptual framework to explain these observations
by postulating that numerous distant loci contribute to each complex trait via
effect propagation through intracellular regulatory networks. We formalize this
conceptual framework by proposing the “quantitative omnigenic model” (QOM), a
statistical model that combines prior knowledge of the regulatory network topology
with genomic data. By applying our model to gene expression traits in yeast, we
demonstrate that QOM achieves similar gene expression prediction performance to
traditional GWAS with hundreds of times less parameters, while simultaneously
extracting candidate causal and quantitative chains of effect propagation through
the regulatory network for every individual gene. We estimate the fraction of
heritable trait variance in cis- and in trans-, break the latter down by effect
propagation order, assess the trans- variance not attributable to transcriptional
regulation, and show that QOM correctly accounts for the low-dimensional structure
of gene expression covariance. We furthermore demonstrate the relevance of QOM
for systems biology, by employing it as a statistical test for the quality of
regulatory network reconstructions, and linking it to the propagation of nontranscriptional
(including environmental) effects.
acknowledgement: N.R.acknowledges the support of the Austrian Academy of Sciences
through the Doctoral Fellowship Programme (DOC) of the Austrian Academy of Sciences
26917. M.H. and G.T. were supported in part by the Human Frontiers Science Program
Grant RGP0034/2018. We thank Nicholas H. Barton, Fyodor Kondrashov, and Matthew
R. Robinson for fruitful discussions.
article_number: e2402340121
article_processing_charge: Yes
article_type: original
author:
- first_name: Natalia
full_name: Ruzickova, Natalia
id: D2761128-D73D-11E9-A1BF-BA0DE6697425
last_name: Ruzickova
- first_name: Michal
full_name: Hledik, Michal
id: 4171253A-F248-11E8-B48F-1D18A9856A87
last_name: Hledik
- first_name: Gašper
full_name: Tkačik, Gašper
id: 3D494DCA-F248-11E8-B48F-1D18A9856A87
last_name: Tkačik
orcid: 0000-0002-6699-1455
citation:
ama: Ruzickova N, Hledik M, Tkačik G. Quantitative omnigenic model discovers interpretable
genome-wide associations. Proceedings of the National Academy of Sciences of
the United States of America. 2024;121(44). doi:10.1073/pnas.2402340121
apa: Ruzickova, N., Hledik, M., & Tkačik, G. (2024). Quantitative omnigenic
model discovers interpretable genome-wide associations. Proceedings of the
National Academy of Sciences of the United States of America. National Academy
of Sciences. https://doi.org/10.1073/pnas.2402340121
chicago: Ruzickova, Natalia, Michal Hledik, and Gašper Tkačik. “Quantitative Omnigenic
Model Discovers Interpretable Genome-Wide Associations.” Proceedings of the
National Academy of Sciences of the United States of America. National Academy
of Sciences, 2024. https://doi.org/10.1073/pnas.2402340121.
ieee: N. Ruzickova, M. Hledik, and G. Tkačik, “Quantitative omnigenic model discovers
interpretable genome-wide associations,” Proceedings of the National Academy
of Sciences of the United States of America, vol. 121, no. 44. National Academy
of Sciences, 2024.
ista: Ruzickova N, Hledik M, Tkačik G. 2024. Quantitative omnigenic model discovers
interpretable genome-wide associations. Proceedings of the National Academy of
Sciences of the United States of America. 121(44), e2402340121.
mla: Ruzickova, Natalia, et al. “Quantitative Omnigenic Model Discovers Interpretable
Genome-Wide Associations.” Proceedings of the National Academy of Sciences
of the United States of America, vol. 121, no. 44, e2402340121, National Academy
of Sciences, 2024, doi:10.1073/pnas.2402340121.
short: N. Ruzickova, M. Hledik, G. Tkačik, Proceedings of the National Academy of
Sciences of the United States of America 121 (2024).
corr_author: '1'
date_created: 2024-11-10T23:01:59Z
date_published: 2024-10-29T00:00:00Z
date_updated: 2026-08-10T07:47:55Z
day: '29'
ddc:
- '570'
department:
- _id: GaTk
- _id: NiBa
doi: 10.1073/pnas.2402340121
external_id:
isi:
- '001349462600001'
pmid:
- '39441639'
file:
- access_level: open_access
checksum: d930e2ccf9ec900c7d7509a78cfb3564
content_type: application/pdf
creator: dernst
date_created: 2024-11-11T09:31:00Z
date_updated: 2024-11-11T09:31:00Z
file_id: '18536'
file_name: 2024_PNAS_Ruzickova.pdf
file_size: 25529709
relation: main_file
success: 1
file_date_updated: 2024-11-11T09:31:00Z
has_accepted_license: '1'
intvolume: ' 121'
isi: 1
issue: '44'
language:
- iso: eng
month: '10'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: 7bec9174-9f16-11ee-852c-ded9fe5f810e
name: Collective behaviour of cells in pancreatic Islets of Langerhans
- _id: 2665AAFE-B435-11E9-9278-68D0E5697425
grant_number: RGP0034/2018
name: Can evolution minimize spurious signaling crosstalk to reach optimal performance?
publication: Proceedings of the National Academy of Sciences of the United States
of America
publication_identifier:
eissn:
- 1091-6490
issn:
- 0027-8424
publication_status: published
publisher: National Academy of Sciences
quality_controlled: '1'
related_material:
record:
- id: '20357'
relation: dissertation_contains
status: public
scopus_import: '1'
status: public
title: Quantitative omnigenic model discovers interpretable genome-wide associations
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: 121
year: '2024'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '22553'
abstract:
- lang: eng
text: Tidal freshwater marshes are threatened by seawater intrusion globally due
to freshwater discharge reduction and sea-level rise. However, terrestrial nitrate
(NO3−) transport responding to seawater intrusion remains poorly understood in
tidal marshes. After validation against laboratory experiments, numerical simulations
were conducted to analyze seawater intrusion effects on terrestrial NO3− transport
and transformation in tidal marsh aquifers. Results reveal that seawater intrusion
noticeably affects NO3− transport from the marsh aquifer to the tidal creek. Seawater
intrusion results in an upper saline plume and a saltwater wedge within the aquifer,
which markedly narrows the discharge outlet width of the NO3− plume and intensifies
the peak NO3− flux across the creek bank. Consequently, both the NO3− removal
efficiency and total nitrogen gas load to the creek decrease substantially after
seawater intrusion. This is because the reduction of the transit time and the
mixing zone width of the NO3− plume after seawater intrusion weakens denitrification.
Sensitivity analyses indicate that the difference of the NO3− removal efficiency
before and after seawater intrusion depends on soil properties. A larger unsaturated
flow effect, saturated hydraulic conductivity or effective porosity leads to a
greater difference of the NO3− removal efficiency before and after seawater intrusion.
The predicted decrease of the NO3− removal efficiency after seawater intrusion
is consistent with existing field data.
article_number: e2024WR038107
article_processing_charge: No
article_type: original
author:
- first_name: Zhaoyang
full_name: Luo, Zhaoyang
last_name: Luo
- first_name: Jun
full_name: Kong, Jun
last_name: Kong
- first_name: Xiayang
full_name: Yu, Xiayang
last_name: Yu
- first_name: Chao
full_name: Gao, Chao
last_name: Gao
- first_name: D. A.
full_name: Barry, D. A.
last_name: Barry
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
citation:
ama: Luo Z, Kong J, Yu X, Gao C, Barry DA, Fatichi S. Seawater intrusion inhibits
nitrate removal in tidal marsh aquifers. Water Resources Research. 2024;60(9).
doi:10.1029/2024wr038107
apa: Luo, Z., Kong, J., Yu, X., Gao, C., Barry, D. A., & Fatichi, S. (2024).
Seawater intrusion inhibits nitrate removal in tidal marsh aquifers. Water
Resources Research. American Geophysical Union. https://doi.org/10.1029/2024wr038107
chicago: Luo, Zhaoyang, Jun Kong, Xiayang Yu, Chao Gao, D. A. Barry, and Simone
Fatichi. “Seawater Intrusion Inhibits Nitrate Removal in Tidal Marsh Aquifers.”
Water Resources Research. American Geophysical Union, 2024. https://doi.org/10.1029/2024wr038107.
ieee: Z. Luo, J. Kong, X. Yu, C. Gao, D. A. Barry, and S. Fatichi, “Seawater intrusion
inhibits nitrate removal in tidal marsh aquifers,” Water Resources Research,
vol. 60, no. 9. American Geophysical Union, 2024.
ista: Luo Z, Kong J, Yu X, Gao C, Barry DA, Fatichi S. 2024. Seawater intrusion
inhibits nitrate removal in tidal marsh aquifers. Water Resources Research. 60(9),
e2024WR038107.
mla: Luo, Zhaoyang, et al. “Seawater Intrusion Inhibits Nitrate Removal in Tidal
Marsh Aquifers.” Water Resources Research, vol. 60, no. 9, e2024WR038107,
American Geophysical Union, 2024, doi:10.1029/2024wr038107.
short: Z. Luo, J. Kong, X. Yu, C. Gao, D.A. Barry, S. Fatichi, Water Resources Research
60 (2024).
das_tickbox: '1'
date_created: 2026-07-27T12:30:24Z
date_published: 2024-09-01T00:00:00Z
date_updated: 2026-08-10T11:59:23Z
day: '01'
doi: 10.1029/2024wr038107
extern: '1'
intvolume: ' 60'
issue: '9'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1029/2024WR038107
month: '09'
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: Seawater intrusion inhibits nitrate removal in tidal marsh aquifers
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: 60
year: '2024'
...
---
OA_place: publisher
OA_type: hybrid
_id: '22511'
abstract:
- lang: eng
text: Wildfires are increasing in frequency, intensity, and extent globally due
to climate change and they can alter forest composition, structure, and function.
The destruction and subsequent regrowth of young vegetation can modify the ecosystem
evapotranspiration and downstream water availability. However, the response of
forest recovery on hydrology is not well known with even the sign of evapotranspiration
and water yield changes following forest fires being uncertain across the globe.
Here, we quantify the effects of forest regrowth after catastrophic wildfires
on evapotranspiration and runoff in the world's tallest angiosperm forest (Eucalyptus
regnans) in Australia. We combine eddy covariance measurements including pre-
and post-fire periods, mechanistic ecohydrological modeling and then extend the
analysis spatially to multiple fires in eucalypt-dominated forests in south-eastern
Australia by utilizing remote sensing. We find a fast recovery of evapotranspiration
which reaches and exceeds pre-fire values within 2 years after the bushfire, a
result confirmed by eddy covariance data, remote sensing, and modeling. Such a
fast evapotranspiration recovery is likely generalizable to tall eucalypt forests
in south-eastern Australia as shown by remote sensing. Once climate variability
is discounted, ecohydrological modeling shows evapotranspiration rates from the
recovering forest which reach peak values of +20% evapotranspiration 3 years post-fire.
As a result, modeled runoff decreases substantially. Contrary to previous research,
we find that the increase in modeled evapotranspiration is largely caused by the
aerodynamic effects of a much shorter forest height leading to higher surface
temperature, higher humidity gradients and therefore increased transpiration.
However, increases in evapotranspiration as well as decreases in runoff caused
by the young forest are constrained by energy and water limitations. Our result
of an increase in evapotranspiration due to aerodynamic warming in a shorter forest
after wildfires could occur in many parts of the world experiencing forest disturbances.
article_number: e16995
article_processing_charge: No
article_type: original
author:
- first_name: Naika
full_name: Meili, Naika
last_name: Meili
- first_name: Jason
full_name: Beringer, Jason
last_name: Beringer
- first_name: Jiacheng
full_name: Zhao, Jiacheng
last_name: Zhao
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
citation:
ama: Meili N, Beringer J, Zhao J, Fatichi S. Aerodynamic effects cause higher forest
evapotranspiration and water yield reductions after wildfires in tall forests.
Global Change Biology. 2024;30(1). doi:10.1111/gcb.16995
apa: Meili, N., Beringer, J., Zhao, J., & Fatichi, S. (2024). Aerodynamic effects
cause higher forest evapotranspiration and water yield reductions after wildfires
in tall forests. Global Change Biology. Wiley. https://doi.org/10.1111/gcb.16995
chicago: Meili, Naika, Jason Beringer, Jiacheng Zhao, and Simone Fatichi. “Aerodynamic
Effects Cause Higher Forest Evapotranspiration and Water Yield Reductions after
Wildfires in Tall Forests.” Global Change Biology. Wiley, 2024. https://doi.org/10.1111/gcb.16995.
ieee: N. Meili, J. Beringer, J. Zhao, and S. Fatichi, “Aerodynamic effects cause
higher forest evapotranspiration and water yield reductions after wildfires in
tall forests,” Global Change Biology, vol. 30, no. 1. Wiley, 2024.
ista: Meili N, Beringer J, Zhao J, Fatichi S. 2024. Aerodynamic effects cause higher
forest evapotranspiration and water yield reductions after wildfires in tall forests.
Global Change Biology. 30(1), e16995.
mla: Meili, Naika, et al. “Aerodynamic Effects Cause Higher Forest Evapotranspiration
and Water Yield Reductions after Wildfires in Tall Forests.” Global Change
Biology, vol. 30, no. 1, e16995, Wiley, 2024, doi:10.1111/gcb.16995.
short: N. Meili, J. Beringer, J. Zhao, S. Fatichi, Global Change Biology 30 (2024).
das_tickbox: '1'
date_created: 2026-07-27T12:30:24Z
date_published: 2024-01-01T00:00:00Z
date_updated: 2026-08-11T05:51:07Z
day: '01'
doi: 10.1111/gcb.16995
extern: '1'
external_id:
pmid:
- '37916642'
intvolume: ' 30'
issue: '1'
keyword:
- Aerodynamic effects
- Bushfires Australia
- Ecohydrological modeling
- Eddy covariancemeasurements
- Eucalyptus regnans
- Forest evapotranspiration
- Forest recovery
- Mountain Ash
- TERN OzFlux
- Wildfires
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1111/gcb.16995
month: '01'
oa: 1
oa_version: Published Version
pmid: 1
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: Aerodynamic effects cause higher forest evapotranspiration and water yield
reductions after wildfires in tall forests
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: 30
year: '2024'
...
---
OA_place: publisher
OA_type: hybrid
_id: '17052'
abstract:
- lang: eng
text: Production of thermoelectric materials from solution-processed particles involves
the synthesis of particles, their purification and densification into pelletized
material. Chemical changes that occur during each one of these steps render them
performance determining. Particularly the purification steps, bypassed in conventional
solid-state synthesis, are the cause for large discrepancies among similar solution-processed
materials. In present work, the investigation focuses on a water-based surfactant
free solution synthesis of SnSe, a highly relevant thermoelectric material. We
show and rationalize that the number of leaching steps, purification solvent,
annealing, and annealing atmosphere have significant influence on the Sn : Se
ratio and impurity content in the powder. Such compositional changes that are
undetectable by conventional characterization techniques lead to distinct consolidated
materials with different types and concentration of defects. Additionally, the
profound effect on their transport properties is demonstrated. We emphasize that
understanding the chemistry and identifying key chemical species and their role
throughout the process is paramount for optimizing material performance. Furthermore,
we aim to demonstrate the necessity of comprehensive reporting of these steps
as a standard practice to ensure material reproducibility.
acknowledged_ssus:
- _id: EM-Fac
- _id: NMR
- _id: LifeSc
acknowledgement: ISTA and the Werner Siemens Foundation financially supported this
work. The Scientific Service Units (SSU) of ISTA supported this research through
resources provided by the Electron Microscopy Facility (EMF), NMR Facility and the
Lab Support Facility (LSF). Dr. Krishnendu Maji at ISTA aided in this work through
XRD analysis of the crystal phase of SnSe. Y.L. acknowledges funding from the European
Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie
grant agreement No. 754411, the National Natural Science Foundation of China (NSFC)
(Grants No. 22209034). M.C. received funding from the European Union's Horizon 2020
research and innovation program under the Marie Skłodowska-Curie Grant Agreement
No. 665385.
article_number: e202402628
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Christine
full_name: Fiedler, Christine
id: bd3fceba-dc74-11ea-a0a7-c17f71817366
last_name: Fiedler
- first_name: Mariano
full_name: Calcabrini, Mariano
id: 45D7531A-F248-11E8-B48F-1D18A9856A87
last_name: Calcabrini
orcid: 0000-0003-4566-5877
- first_name: Yu
full_name: Liu, Yu
id: 2A70014E-F248-11E8-B48F-1D18A9856A87
last_name: Liu
orcid: 0000-0001-7313-6740
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
citation:
ama: Fiedler C, Calcabrini M, Liu Y, Ibáñez M. Unveiling crucial chemical processing
parameters influencing the performance of solution-processed inorganic thermoelectric
materials. Angewandte Chemie International Edition. 2024;63(25). doi:10.1002/anie.202402628
apa: Fiedler, C., Calcabrini, M., Liu, Y., & Ibáñez, M. (2024). Unveiling crucial
chemical processing parameters influencing the performance of solution-processed
inorganic thermoelectric materials. Angewandte Chemie International Edition.
Wiley. https://doi.org/10.1002/anie.202402628
chicago: Fiedler, Christine, Mariano Calcabrini, Yu Liu, and Maria Ibáñez. “Unveiling
Crucial Chemical Processing Parameters Influencing the Performance of Solution-Processed
Inorganic Thermoelectric Materials.” Angewandte Chemie International Edition.
Wiley, 2024. https://doi.org/10.1002/anie.202402628.
ieee: C. Fiedler, M. Calcabrini, Y. Liu, and M. Ibáñez, “Unveiling crucial chemical
processing parameters influencing the performance of solution-processed inorganic
thermoelectric materials,” Angewandte Chemie International Edition, vol.
63, no. 25. Wiley, 2024.
ista: Fiedler C, Calcabrini M, Liu Y, Ibáñez M. 2024. Unveiling crucial chemical
processing parameters influencing the performance of solution-processed inorganic
thermoelectric materials. Angewandte Chemie International Edition. 63(25), e202402628.
mla: Fiedler, Christine, et al. “Unveiling Crucial Chemical Processing Parameters
Influencing the Performance of Solution-Processed Inorganic Thermoelectric Materials.”
Angewandte Chemie International Edition, vol. 63, no. 25, e202402628, Wiley,
2024, doi:10.1002/anie.202402628.
short: C. Fiedler, M. Calcabrini, Y. Liu, M. Ibáñez, Angewandte Chemie International
Edition 63 (2024).
corr_author: '1'
das_tickbox: '1'
date_created: 2024-05-26T22:00:58Z
date_published: 2024-06-17T00:00:00Z
date_updated: 2026-08-11T12:39:15Z
day: '17'
ddc:
- '540'
department:
- _id: MaIb
doi: 10.1002/anie.202402628
ec_funded: 1
external_id:
isi:
- '001223768400001'
pmid:
- '38623865'
file:
- access_level: open_access
checksum: 1572a0f4d2df55751761efeb2d11c7fc
content_type: application/pdf
creator: dernst
date_created: 2025-01-09T09:12:07Z
date_updated: 2025-01-09T09:12:07Z
file_id: '18797'
file_name: 2024_AngewChemieIntern_Fiedler.pdf
file_size: 16347226
relation: main_file
success: 1
file_date_updated: 2025-01-09T09:12:07Z
has_accepted_license: '1'
intvolume: ' 63'
isi: 1
issue: '25'
language:
- iso: eng
month: '06'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: 260C2330-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '754411'
name: ISTplus - Postdoctoral Fellowships
- _id: 2564DBCA-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '665385'
name: International IST Doctoral Program
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: Angewandte Chemie International Edition
publication_identifier:
eissn:
- 1521-3773
issn:
- 1433-7851
publication_status: published
publisher: Wiley
quality_controlled: '1'
related_material:
record:
- id: '22626'
relation: dissertation_contains
status: public
scopus_import: '1'
status: public
title: Unveiling crucial chemical processing parameters influencing the performance
of solution-processed inorganic thermoelectric materials
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: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 63
year: '2024'
...
---
APC_amount: 4394,84 EUR
OA_place: publisher
OA_type: hybrid
_id: '17124'
abstract:
- lang: eng
text: 'In recent years, solution processes have gained considerable traction as
a cost-effective and scalable method to produce high-performance thermoelectric
materials. The process entails a series of critical steps: synthesis, purification,
thermal treatments, and consolidation, each playing a pivotal role in determining
performance, stability, and reproducibility. We have noticed a need for more comprehensive
details for each of the described steps in most published works. Recognizing the
significance of detailed synthetic protocols, we describe here the approach used
to synthesize and characterize one of the highest-performing polycrystalline p-type
SnSe. In particular, we report the synthesis of SnSe particles in water and the
subsequent surface treatment with CdSe molecular complexes that yields CdSe-SnSe
nanocomposites upon consolidation. Moreover, the surface treatment inhibits grain
growth through Zenner pinning of secondary phase CdSe nanoparticles and enhances
defect formation at different length scales. The enhanced complexity in the CdSe-SnSe
nanocomposite microstructure with respect to SnSe promotes phonon scattering and
thereby significantly reduces the thermal conductivity. Such surface engineering
provides opportunities in solution processing for introducing and controlling
defects, making it possible to optimize the transport properties and attain a
high thermoelectric figure of merit.'
acknowledged_ssus:
- _id: EM-Fac
- _id: LifeSc
acknowledgement: The Scientific Service Units (SSU) of ISTA supported this research
through resources provided by the Electron Microscopy Facility (EMF) and the Lab
Support Facility (LSF). This work was financially supported by the Institute of
Science and Technology Austria and the Werner Siemens Foundation.
article_number: e66278
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Christine
full_name: Fiedler, Christine
id: bd3fceba-dc74-11ea-a0a7-c17f71817366
last_name: Fiedler
- first_name: Yu
full_name: Liu, Yu
id: 2A70014E-F248-11E8-B48F-1D18A9856A87
last_name: Liu
orcid: 0000-0001-7313-6740
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
citation:
ama: Fiedler C, Liu Y, Ibáñez M. Solution-processed, surface-engineered, polycrystalline
CdSe-SnSe exhibiting low thermal conductivity. Journal of Visualized Experiments.
2024;2024(207). doi:10.3791/66278
apa: Fiedler, C., Liu, Y., & Ibáñez, M. (2024). Solution-processed, surface-engineered,
polycrystalline CdSe-SnSe exhibiting low thermal conductivity. Journal of Visualized
Experiments. MyJove Corporation. https://doi.org/10.3791/66278
chicago: Fiedler, Christine, Yu Liu, and Maria Ibáñez. “Solution-Processed, Surface-Engineered,
Polycrystalline CdSe-SnSe Exhibiting Low Thermal Conductivity.” Journal of
Visualized Experiments. MyJove Corporation, 2024. https://doi.org/10.3791/66278.
ieee: C. Fiedler, Y. Liu, and M. Ibáñez, “Solution-processed, surface-engineered,
polycrystalline CdSe-SnSe exhibiting low thermal conductivity,” Journal of
Visualized Experiments, vol. 2024, no. 207. MyJove Corporation, 2024.
ista: Fiedler C, Liu Y, Ibáñez M. 2024. Solution-processed, surface-engineered,
polycrystalline CdSe-SnSe exhibiting low thermal conductivity. Journal of Visualized
Experiments. 2024(207), e66278.
mla: Fiedler, Christine, et al. “Solution-Processed, Surface-Engineered, Polycrystalline
CdSe-SnSe Exhibiting Low Thermal Conductivity.” Journal of Visualized Experiments,
vol. 2024, no. 207, e66278, MyJove Corporation, 2024, doi:10.3791/66278.
short: C. Fiedler, Y. Liu, M. Ibáñez, Journal of Visualized Experiments 2024 (2024).
corr_author: '1'
date_created: 2024-06-09T22:01:02Z
date_published: 2024-05-01T00:00:00Z
date_updated: 2026-08-11T12:39:14Z
day: '01'
ddc:
- '530'
department:
- _id: MaIb
doi: 10.3791/66278
external_id:
isi:
- '001281657200005'
pmid:
- '38829127'
file:
- access_level: open_access
checksum: ddb41f1ce2333484ab5cd109ac2941c0
content_type: application/pdf
creator: dernst
date_created: 2025-02-17T15:08:55Z
date_updated: 2025-02-17T15:08:55Z
file_id: '19047'
file_name: 2024_JoVE_Fiedler.pdf
file_size: 1371995
relation: main_file
success: 1
file_date_updated: 2025-02-17T15:08:55Z
has_accepted_license: '1'
intvolume: ' 2024'
isi: 1
issue: '207'
language:
- iso: eng
license: https://creativecommons.org/licenses/by-nc-nd/3.0/
month: '05'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: Journal of Visualized Experiments
publication_identifier:
issn:
- 1940-087X
publication_status: published
publisher: MyJove Corporation
quality_controlled: '1'
related_material:
record:
- id: '22626'
relation: dissertation_contains
status: public
scopus_import: '1'
status: public
title: Solution-processed, surface-engineered, polycrystalline CdSe-SnSe exhibiting
low thermal conductivity
tmp:
image: /images/cc_by_nc_nd.png
legal_code_url: https://creativecommons.org/licenses/by-nc-nd/3.0/legalcode
name: Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND
3.0)
short: CC BY-NC-ND (3.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 2024
year: '2024'
...
---
_id: '15298'
abstract:
- lang: eng
text: Mountains are important suppliers of freshwater to downstream areas, affecting
large populations in particular in High Mountain Asia (HMA). Yet, the propagation
of water from HMA headwaters to downstream areas is not fully understood, as interactions
in the mountain water cycle between the cryo-, hydro- and biosphere remain elusive.
We review the definition of blue and green water fluxes as liquid water that contributes
to runoff at the outlet of the selected domain (blue) and water lost to the atmosphere
through vapor fluxes, that is evaporation from water, ground, and interception
plus transpiration (green) and propose to add the term white water to account
for the (often neglected) evaporation and sublimation from snow and ice. We provide
an assessment of models that can simulate the cryo-hydro-biosphere continuum and
the interactions between spheres in high mountain catchments, going beyond disciplinary
separations. Land surface models are uniquely able to account for such complexity,
since they solve the coupled fluxes of water, energy, and carbon between the land
surface and atmosphere. Due to the mechanistic nature of such models, specific
variables can be compared systematically to independent remote sensing observations
– providing vital insights into model accuracy and enabling the understanding
of the complex watersheds of HMA. We discuss recent developments in spaceborne
earth observation products that have the potential to support catchment modeling
in high mountain regions. We then present a pilot study application of the mechanistic
land surface model Tethys & Chloris to a glacierized watershed in the Nepalese
Himalayas and discuss the use of high-resolution earth observation data to constrain
the meteorological forcing uncertainty and validate model results. We use these
insights to highlight the remaining challenges and future opportunities that remote
sensing data presents for land surface modeling in HMA.
acknowledgement: 'This work was supported by the ESA and NRSCC Dragon 5 cooperation
project “Cryosphere-hydrosphere interactions of the Asian water towers: using remote
sensing to drive hyper-resolution ecohydrological modelling” [Grant no. 59199].
PB and FP acknowledge funding from the SNSF (High-elevation precipitation in High
Mountain Asia, HOPE)) [Grant no. 183633]. ESM, MK, SFu and FP acknowledge funding
from the ERC under the European Union’s Horizon 2020 research and innovation program
(Rapid mass losses of debris-covered glaciers in High Mountain Asia, RAVEN) [Grant
no. 772751]. LJ, CZ and MMe acknowledge the Second Tibetan Plateau Scientific Expedition
and Research Program (STEP) [grant no. 2019QZKK010308, no. 2019QZKK0206], the National
Natural Science Foundation of China projects (Grant no. 42171039, no. 91737205),
the Chinese Academy of Sciences President’s International Fellowship Initiative
[Grant no. 2020VTA0001], and the MOST High-Level Foreign Expert Program [Grant no.
G2022055010L].'
article_processing_charge: Yes
article_type: original
author:
- first_name: Pascal
full_name: Buri, Pascal
last_name: Buri
- first_name: Simone
full_name: Fatichi, Simone
id: cf8e546b-a9b0-11f0-a43b-aa89ed1b56d6
last_name: Fatichi
- first_name: Thomas
full_name: Shaw, Thomas
id: 3caa3f91-1f03-11ee-96ce-e0e553054d6e
last_name: Shaw
orcid: 0000-0001-7640-6152
- first_name: Catriona Louise
full_name: Fyffe, Catriona Louise
id: 001b0422-8d15-11ed-bc51-cab6c037a228
last_name: Fyffe
- first_name: Evan S.
full_name: Miles, Evan S.
last_name: Miles
- first_name: Michael
full_name: Mccarthy, Michael
id: 22a2674a-61ce-11ee-94b5-d18813baf16f
last_name: Mccarthy
- first_name: Marin
full_name: Kneib, Marin
last_name: Kneib
- first_name: Shaoting
full_name: Ren, Shaoting
last_name: Ren
- first_name: Achille
full_name: Jouberton, Achille
last_name: Jouberton
- first_name: Stefan
full_name: Fugger, Stefan
last_name: Fugger
- first_name: Li
full_name: Jia, Li
last_name: Jia
- first_name: Jing
full_name: Zhang, Jing
last_name: Zhang
- first_name: Cong
full_name: Shen, Cong
last_name: Shen
- first_name: Chaolei
full_name: Zheng, Chaolei
last_name: Zheng
- first_name: Massimo
full_name: Menenti, Massimo
last_name: Menenti
- first_name: Francesca
full_name: Pellicciotti, Francesca
id: b28f055a-81ea-11ed-b70c-a9fe7f7b0e70
last_name: Pellicciotti
orcid: 0000-0002-5554-8087
citation:
ama: 'Buri P, Fatichi S, Shaw T, et al. Land surface modeling informed by earth
observation data: Toward understanding blue–green–white water fluxes in High Mountain
Asia. Geo-Spatial Information Science. 2024;27(3):703-727. doi:10.1080/10095020.2024.2330546'
apa: 'Buri, P., Fatichi, S., Shaw, T., Fyffe, C. L., Miles, E. S., McCarthy, M.,
… Pellicciotti, F. (2024). Land surface modeling informed by earth observation
data: Toward understanding blue–green–white water fluxes in High Mountain Asia.
Geo-Spatial Information Science. Taylor & Francis. https://doi.org/10.1080/10095020.2024.2330546'
chicago: 'Buri, Pascal, Simone Fatichi, Thomas Shaw, Catriona Louise Fyffe, Evan
S. Miles, Michael McCarthy, Marin Kneib, et al. “Land Surface Modeling Informed
by Earth Observation Data: Toward Understanding Blue–Green–White Water Fluxes
in High Mountain Asia.” Geo-Spatial Information Science. Taylor & Francis,
2024. https://doi.org/10.1080/10095020.2024.2330546.'
ieee: 'P. Buri et al., “Land surface modeling informed by earth observation
data: Toward understanding blue–green–white water fluxes in High Mountain Asia,”
Geo-Spatial Information Science, vol. 27, no. 3. Taylor & Francis,
pp. 703–727, 2024.'
ista: 'Buri P, Fatichi S, Shaw T, Fyffe CL, Miles ES, McCarthy M, Kneib M, Ren S,
Jouberton A, Fugger S, Jia L, Zhang J, Shen C, Zheng C, Menenti M, Pellicciotti
F. 2024. Land surface modeling informed by earth observation data: Toward understanding
blue–green–white water fluxes in High Mountain Asia. Geo-Spatial Information Science.
27(3), 703–727.'
mla: 'Buri, Pascal, et al. “Land Surface Modeling Informed by Earth Observation
Data: Toward Understanding Blue–Green–White Water Fluxes in High Mountain Asia.”
Geo-Spatial Information Science, vol. 27, no. 3, Taylor & Francis,
2024, pp. 703–27, doi:10.1080/10095020.2024.2330546.'
short: P. Buri, S. Fatichi, T. Shaw, C.L. Fyffe, E.S. Miles, M. McCarthy, M. Kneib,
S. Ren, A. Jouberton, S. Fugger, L. Jia, J. Zhang, C. Shen, C. Zheng, M. Menenti,
F. Pellicciotti, Geo-Spatial Information Science 27 (2024) 703–727.
date_created: 2024-04-07T22:00:56Z
date_published: 2024-03-22T00:00:00Z
date_updated: 2026-08-12T05:38:30Z
day: '22'
ddc:
- '550'
department:
- _id: FrPe
doi: 10.1080/10095020.2024.2330546
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month: '03'
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oa_version: Published Version
page: 703-727
publication: Geo-Spatial Information Science
publication_identifier:
issn:
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publication_status: published
publisher: Taylor & Francis
quality_controlled: '1'
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status: public
title: 'Land surface modeling informed by earth observation data: Toward understanding
blue–green–white water fluxes in High Mountain Asia'
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
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...
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abstract:
- lang: eng
text: In the class of projective billiards, which contains the usual billiards,
we exhibit counter-examples to Ivrii's conjecture, which states that in any planar
billiard with smooth boundary the set of periodic orbits has zero measure. The
counter-examples are polygons admitting a 2-parameters family of n-periodic orbits,
with n being either 3 or any even integer greater than 4.
article_processing_charge: No
article_type: original
author:
- first_name: Corentin
full_name: Fiorebe, Corentin
id: 06619f18-9070-11eb-847d-d1ee780bd88b
last_name: Fiorebe
citation:
ama: Fiorebe C. Examples of projective billiards with open sets of periodic orbits.
Discrete and Continuous Dynamical Systems- Series A. 2024;44(11):3287-3301.
doi:10.3934/dcds.2024059
apa: Fiorebe, C. (2024). Examples of projective billiards with open sets of periodic
orbits. Discrete and Continuous Dynamical Systems- Series A. AIMS. https://doi.org/10.3934/dcds.2024059
chicago: Fiorebe, Corentin. “Examples of Projective Billiards with Open Sets of
Periodic Orbits.” Discrete and Continuous Dynamical Systems- Series A.
AIMS, 2024. https://doi.org/10.3934/dcds.2024059.
ieee: C. Fiorebe, “Examples of projective billiards with open sets of periodic orbits,”
Discrete and Continuous Dynamical Systems- Series A, vol. 44, no. 11. AIMS,
pp. 3287–3301, 2024.
ista: Fiorebe C. 2024. Examples of projective billiards with open sets of periodic
orbits. Discrete and Continuous Dynamical Systems- Series A. 44(11), 3287–3301.
mla: Fiorebe, Corentin. “Examples of Projective Billiards with Open Sets of Periodic
Orbits.” Discrete and Continuous Dynamical Systems- Series A, vol. 44,
no. 11, AIMS, 2024, pp. 3287–301, doi:10.3934/dcds.2024059.
short: C. Fiorebe, Discrete and Continuous Dynamical Systems- Series A 44 (2024)
3287–3301.
corr_author: '1'
date_created: 2024-07-14T22:01:10Z
date_published: 2024-11-01T00:00:00Z
date_updated: 2026-08-12T06:19:26Z
day: '01'
ddc:
- '500'
department:
- _id: VaKa
doi: 10.3934/dcds.2024059
external_id:
isi:
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isi: 1
issue: '11'
language:
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url: https://doi.org/10.3934/dcds.2024059
month: '11'
oa: 1
oa_version: Published Version
page: 3287-3301
publication: Discrete and Continuous Dynamical Systems- Series A
publication_identifier:
eissn:
- 1553-5231
issn:
- 1078-0947
publication_status: published
publisher: AIMS
quality_controlled: '1'
scopus_import: '1'
status: public
title: Examples of projective billiards with open sets of periodic orbits
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 44
year: '2024'
...