---
OA_place: repository
OA_type: free access
_id: '21381'
abstract:
- lang: eng
text: 'The lack of long-range electrostatics is a key limitation of modern machine
learning interatomic potentials (MLIPs), hindering reliable applications to interfaces,
charge-transfer reactions, polar and ionic materials, and biomolecules. In this
Perspective, we distill two design principles behind the Latent Ewald Summation
framework, which can capture long-range interactions, charges, and electrical
response just by learning from standard energy and force training data: (i) use
a Coulomb functional form with environment-dependent charges to capture electrostatic
interactions, and (ii) avoid explicit training on ambiguous density functional
theory partial charges. When both principles are satisfied, substantial flexibility
remains: essentially any short-range MLIP can be augmented; charge equilibration
schemes can be added when desired; dipoles and Born effective charges can be inferred
or fine-tuned; and charge/spin-state embeddings or tensorial targets can be further
incorporated. We also discuss current limitations and open challenges. Together,
these minimal, physics-guided design rules suggest that incorporating long-range
electrostatics into MLIPs is simpler and perhaps more broadly applicable than
is commonly assumed.'
acknowledgement: "B.C. thanks Christoph Dellago for his mentorship and influence.
In addition to his seminal contributions to statistical mechanics, Christoph Dellago
is an early developer and adopter of machine learning interatomic potentials. B.C.
did two exchanges in the groups of Christoph Dellago and Jörg Behler in 2018, with
transformative impact on her research directions.\r\n\r\nWe thank Peichen Zhong
and Daniel S. King for useful feedback on the manuscript and for the collaborations
on the LES method.\r\n\r\nFunding acknowledgment: Research reported in this publication
was supported by the National Institute Of General Medical Sciences of the National
Institutes of Health under Award No. R35GM159986. The content is solely the responsibility
of the authors and does not necessarily represent the official views of the National
Institutes of Health."
article_number: '060901'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Dongjin
full_name: Kim, Dongjin
last_name: Kim
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Kim D, Cheng B. Long-range electrostatics for machine learning interatomic
potentials is easier than we thought. The Journal of Chemical Physics.
2026;164(6). doi:10.1063/5.0316886
apa: Kim, D., & Cheng, B. (2026). Long-range electrostatics for machine learning
interatomic potentials is easier than we thought. The Journal of Chemical Physics.
AIP Publishing. https://doi.org/10.1063/5.0316886
chicago: Kim, Dongjin, and Bingqing Cheng. “Long-Range Electrostatics for Machine
Learning Interatomic Potentials Is Easier than We Thought.” The Journal of
Chemical Physics. AIP Publishing, 2026. https://doi.org/10.1063/5.0316886.
ieee: D. Kim and B. Cheng, “Long-range electrostatics for machine learning interatomic
potentials is easier than we thought,” The Journal of Chemical Physics,
vol. 164, no. 6. AIP Publishing, 2026.
ista: Kim D, Cheng B. 2026. Long-range electrostatics for machine learning interatomic
potentials is easier than we thought. The Journal of Chemical Physics. 164(6),
060901.
mla: Kim, Dongjin, and Bingqing Cheng. “Long-Range Electrostatics for Machine Learning
Interatomic Potentials Is Easier than We Thought.” The Journal of Chemical
Physics, vol. 164, no. 6, 060901, AIP Publishing, 2026, doi:10.1063/5.0316886.
short: D. Kim, B. Cheng, The Journal of Chemical Physics 164 (2026).
corr_author: '1'
date_created: 2026-03-02T10:06:46Z
date_published: 2026-02-14T00:00:00Z
date_updated: 2026-03-02T14:46:24Z
day: '14'
department:
- _id: BiCh
doi: 10.1063/5.0316886
external_id:
arxiv:
- '2512.18029'
intvolume: ' 164'
issue: '6'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2512.18029
month: '02'
oa: 1
oa_version: Preprint
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Long-range electrostatics for machine learning interatomic potentials is easier
than we thought
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 164
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
_id: '21408'
abstract:
- lang: eng
text: Rational design strategies for self-assembly require a detailed understanding
of both the equilibrium state and the assembly kinetics. While the former is starting
to be well understood, the latter remains a major theoretical challenge, especially
in programmable systems and the so-called semi-addressable regime, where binding
is often nondeterministic and the formation of off-target structures negatively
influences the assembly. Here, we show that it is possible to simultaneously sculpt
the assembly outcome and the assembly kinetics through the underexplored design
space of binding energies and particle concentrations. By formulating the assembly
process as a complex reaction network, we calculate and optimize the tradeoff
between assembly speed and quality and show that parameter optimization can speed
up assembly by many orders of magnitude without lowering the yield of the target
structure. Although the exact speedup varies from design to design, we find the
largest speedups for nondeterministic systems where unoptimized assembly is the
slowest, sometimes even making them assemble faster than optimized, fully addressable
designs. Therefore, these results not only solve a key challenge in semi-addressable
self-assembly but further emphasize the utility of semi-addressability, where
designs have the potential to be faster as well as cheaper (fewer particle species)
and better (higher yield). More broadly, our results highlight the importance
of parameter optimization in programmable self-assembly and provide practical
tools for simultaneous optimization of kinetics and yield in a wide range of systems.
acknowledgement: The research was supported by the Gesellschaft für Forschungsförderung
Niederösterreich under Project No. FTI23-G-011.
article_number: '084904'
article_processing_charge: Yes (via OA deal)
article_type: original
arxiv: 1
author:
- first_name: Maximilian
full_name: Hübl, Maximilian
id: 5eb8629e-15b2-11ec-abd3-e6f3e5e01f32
last_name: Hübl
- first_name: Carl Peter
full_name: Goodrich, Carl Peter
id: EB352CD2-F68A-11E9-89C5-A432E6697425
last_name: Goodrich
orcid: 0000-0002-1307-5074
citation:
ama: Hübl M, Goodrich CP. Simultaneous optimization of assembly time and yield in
programmable self-assembly. Journal of Chemical Physics. 2026;164(8). doi:10.1063/5.0304731
apa: Hübl, M., & Goodrich, C. P. (2026). Simultaneous optimization of assembly
time and yield in programmable self-assembly. Journal of Chemical Physics.
AIP Publishing. https://doi.org/10.1063/5.0304731
chicago: Hübl, Maximilian, and Carl Peter Goodrich. “Simultaneous Optimization of
Assembly Time and Yield in Programmable Self-Assembly.” Journal of Chemical
Physics. AIP Publishing, 2026. https://doi.org/10.1063/5.0304731.
ieee: M. Hübl and C. P. Goodrich, “Simultaneous optimization of assembly time and
yield in programmable self-assembly,” Journal of Chemical Physics, vol.
164, no. 8. AIP Publishing, 2026.
ista: Hübl M, Goodrich CP. 2026. Simultaneous optimization of assembly time and
yield in programmable self-assembly. Journal of Chemical Physics. 164(8), 084904.
mla: Hübl, Maximilian, and Carl Peter Goodrich. “Simultaneous Optimization of Assembly
Time and Yield in Programmable Self-Assembly.” Journal of Chemical Physics,
vol. 164, no. 8, 084904, AIP Publishing, 2026, doi:10.1063/5.0304731.
short: M. Hübl, C.P. Goodrich, Journal of Chemical Physics 164 (2026).
corr_author: '1'
date_created: 2026-03-08T23:01:45Z
date_published: 2026-02-28T00:00:00Z
date_updated: 2026-03-09T10:40:41Z
day: '28'
ddc:
- '540'
department:
- _id: CaGo
- _id: GradSch
doi: 10.1063/5.0304731
external_id:
arxiv:
- '2510.07876'
file:
- access_level: open_access
checksum: 9bdb8870930e83edb973408da3038559
content_type: application/pdf
creator: dernst
date_created: 2026-03-09T10:38:55Z
date_updated: 2026-03-09T10:38:55Z
file_id: '21415'
file_name: 2026_JourChemPhysics_Huebl.pdf
file_size: 6903766
relation: main_file
success: 1
file_date_updated: 2026-03-09T10:38:55Z
has_accepted_license: '1'
intvolume: ' 164'
issue: '8'
language:
- iso: eng
month: '02'
oa: 1
oa_version: Published Version
project:
- _id: 8dd93da8-16d5-11f0-9cad-d2c70200d9a5
grant_number: FTI23-G-011
name: Dynamically reconfigurable self-assembly with triangular DNA-origami bricks
publication: Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Simultaneous optimization of assembly time and yield in programmable self-assembly
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: 164
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '21840'
abstract:
- lang: eng
text: The transport properties of nanofluidic channels are usually studied under
constant (DC) voltage or pressure driving. However, the frequency response under
sinusoidal (AC) drivings offers rich insights into the time-dependent transport
mechanisms. Inspired by recent electrochemical approaches, we investigate the
couplings between ionic and electronic transport under AC driving. We show that
conduction electrons of the channel walls participate in ionic current via capacitive
electrochemical coupling, defining a critical frequency and length scale where
electron-dominated conductivity emerges. We further analyze how electron–ion coupling
modifies electro-osmotic flows and demonstrate that fluctuation-induced momentum
transfer between the electrolyte and wall electrons produces distinct AC transport
signatures, depending on the charge carrier polarity. Altogether, we establish
a frequency-dependent transport matrix that couples ionic, electronic, and hydrodynamic
flows. These findings establish AC nanofluidic transport as a powerful probe of
interfacial phenomena under confinement and suggest new directions for engineering
nanofluidic functionalities through electron–electrolyte coupling.
acknowledgement: The authors thank Nicolas Chapuis for fruitful discussions. L.B.
acknowledges support from the ERC project n-AQUA under Grant Agreement No. 101071937.
B.C. acknowledges support from the CFM Foundation and the NOMIS Foundation. N.K.
acknowledges support from the Swiss National Science Foundation (SNSF) under Grant
No. CRSK-2_237930.
article_number: '134704'
article_processing_charge: Yes (in subscription journal)
article_type: original
arxiv: 1
author:
- first_name: Baptiste
full_name: Coquinot, Baptiste
id: f8417bd4-f599-11ee-a482-b927e3ed1e8e
last_name: Coquinot
orcid: 0000-0001-5524-596X
- first_name: Mathieu
full_name: Lizée, Mathieu
last_name: Lizée
- first_name: Lydéric
full_name: Bocquet, Lydéric
last_name: Bocquet
- first_name: Nikita
full_name: Kavokine, Nikita
last_name: Kavokine
citation:
ama: Coquinot B, Lizée M, Bocquet L, Kavokine N. Electron–electrolyte coupling in
AC transport through nanofluidic channels. The Journal of Chemical Physics.
2026;164(13). doi:10.1063/5.0313352
apa: Coquinot, B., Lizée, M., Bocquet, L., & Kavokine, N. (2026). Electron–electrolyte
coupling in AC transport through nanofluidic channels. The Journal of Chemical
Physics. AIP Publishing. https://doi.org/10.1063/5.0313352
chicago: Coquinot, Baptiste, Mathieu Lizée, Lydéric Bocquet, and Nikita Kavokine.
“Electron–Electrolyte Coupling in AC Transport through Nanofluidic Channels.”
The Journal of Chemical Physics. AIP Publishing, 2026. https://doi.org/10.1063/5.0313352.
ieee: B. Coquinot, M. Lizée, L. Bocquet, and N. Kavokine, “Electron–electrolyte
coupling in AC transport through nanofluidic channels,” The Journal of Chemical
Physics, vol. 164, no. 13. AIP Publishing, 2026.
ista: Coquinot B, Lizée M, Bocquet L, Kavokine N. 2026. Electron–electrolyte coupling
in AC transport through nanofluidic channels. The Journal of Chemical Physics.
164(13), 134704.
mla: Coquinot, Baptiste, et al. “Electron–Electrolyte Coupling in AC Transport through
Nanofluidic Channels.” The Journal of Chemical Physics, vol. 164, no. 13,
134704, AIP Publishing, 2026, doi:10.1063/5.0313352.
short: B. Coquinot, M. Lizée, L. Bocquet, N. Kavokine, The Journal of Chemical Physics
164 (2026).
date_created: 2026-05-07T08:53:03Z
date_published: 2026-04-07T00:00:00Z
date_updated: 2026-05-18T07:34:57Z
day: '07'
ddc:
- '530'
department:
- _id: MiLe
doi: 10.1063/5.0313352
external_id:
arxiv:
- '2505.02478'
file:
- access_level: open_access
checksum: a896969c829be2a79859bd277f87b44c
content_type: application/pdf
creator: dernst
date_created: 2026-05-18T07:31:23Z
date_updated: 2026-05-18T07:31:23Z
file_id: '21889'
file_name: 2026_JourChemPhysics_Coquinot.pdf
file_size: 5497515
relation: main_file
success: 1
file_date_updated: 2026-05-18T07:31:23Z
has_accepted_license: '1'
intvolume: ' 164'
issue: '13'
language:
- iso: eng
month: '04'
oa: 1
oa_version: Published Version
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Electron–electrolyte coupling in AC transport through nanofluidic channels
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: 164
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
_id: '19880'
abstract:
- lang: eng
text: We investigate quantum transport in a two-dimensional electron system coupled
to a chiral molecular potential, demonstrating how molecular chirality and orientation
affect charge and spin transport properties. We propose a minimal model for realizing
true chiral symmetry breaking on a magnetized surface, with a crucial role played
by the tilt angle of the molecular dipole with respect to the surface. For non-zero
tilting, we show that the Hall response exhibits clear signatures of chirality-induced
effects, in both charge- and spin-resolved observables. Concerning the former,
tilted enantiomers produce asymmetric Hall conductances and, even more remarkably,
the persistence of this feature in the absence of spin–orbit coupling (SOC) signals
how the enantiospecific charge response results from electron scattering off the
molecular potential. Concerning spin-resolved observables where SOC plays a relevant
role, we reveal that chiral symmetry breaking is crucial in enabling spin-flipping
processes.
acknowledgement: We thank Artem Volosniev, Narcis Avarvari, Georgios Koutentakis,
Sandro Wimberger, and Binghai Yan for useful discussions. R.A. received funding
from the Austrian Academy of Science ÖWA, Grant No. PR1029OEAW03. M.L. acknowledges
support by the European Research Council (ERC) Starting Grant No. 801770 (ANGULON).
A.C. received funding from the European Union’s Horizon Europe research and innovation
program under the Marie Skłodowska-Curie Grant Agreement No. 101062862-NeqMolRot.
article_number: '234106'
article_processing_charge: Yes (via OA deal)
article_type: original
arxiv: 1
author:
- first_name: Ragheed
full_name: Al Hyder, Ragheed
id: d1c405be-ae15-11ed-8510-ccf53278162e
last_name: Al Hyder
- first_name: Mikhail
full_name: Lemeshko, Mikhail
id: 37CB05FA-F248-11E8-B48F-1D18A9856A87
last_name: Lemeshko
orcid: 0000-0002-6990-7802
- first_name: Alberto
full_name: Cappellaro, Alberto
id: 9d13b3cb-30a2-11eb-80dc-f772505e8660
last_name: Cappellaro
orcid: 0000-0001-6110-2359
citation:
ama: Al Hyder R, Lemeshko M, Cappellaro A. Quantum transport in the presence of
a chiral molecular potential. The Journal of Chemical Physics. 2025;162(23).
doi:10.1063/5.0271155
apa: Al Hyder, R., Lemeshko, M., & Cappellaro, A. (2025). Quantum transport
in the presence of a chiral molecular potential. The Journal of Chemical Physics.
AIP Publishing. https://doi.org/10.1063/5.0271155
chicago: Al Hyder, Ragheed, Mikhail Lemeshko, and Alberto Cappellaro. “Quantum Transport
in the Presence of a Chiral Molecular Potential.” The Journal of Chemical Physics.
AIP Publishing, 2025. https://doi.org/10.1063/5.0271155.
ieee: R. Al Hyder, M. Lemeshko, and A. Cappellaro, “Quantum transport in the presence
of a chiral molecular potential,” The Journal of Chemical Physics, vol.
162, no. 23. AIP Publishing, 2025.
ista: Al Hyder R, Lemeshko M, Cappellaro A. 2025. Quantum transport in the presence
of a chiral molecular potential. The Journal of Chemical Physics. 162(23), 234106.
mla: Al Hyder, Ragheed, et al. “Quantum Transport in the Presence of a Chiral Molecular
Potential.” The Journal of Chemical Physics, vol. 162, no. 23, 234106,
AIP Publishing, 2025, doi:10.1063/5.0271155.
short: R. Al Hyder, M. Lemeshko, A. Cappellaro, The Journal of Chemical Physics
162 (2025).
corr_author: '1'
date_created: 2025-06-23T13:55:28Z
date_published: 2025-06-21T00:00:00Z
date_updated: 2025-09-30T13:40:55Z
day: '21'
ddc:
- '530'
department:
- _id: MiLe
doi: 10.1063/5.0271155
ec_funded: 1
external_id:
arxiv:
- '2503.14124'
isi:
- '001512872900010'
pmid:
- '40526561'
file:
- access_level: open_access
checksum: e278631d949657baa9d5309dad5f4b77
content_type: application/pdf
creator: dernst
date_created: 2025-06-23T14:03:30Z
date_updated: 2025-06-23T14:03:30Z
file_id: '19881'
file_name: 2025_JourChemicalPhysics_AlHyder.pdf
file_size: 7202681
relation: main_file
success: 1
file_date_updated: 2025-06-23T14:03:30Z
has_accepted_license: '1'
intvolume: ' 162'
isi: 1
issue: '23'
language:
- iso: eng
month: '06'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: 2688CF98-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '801770'
name: 'Angulon: physics and applications of a new quasiparticle'
- _id: bd7b5202-d553-11ed-ba76-9b1c1b258338
grant_number: '101062862'
name: Non-Equilibrium Field Theory of Molecular Rotations
- _id: 8fa7db46-16d5-11f0-9cad-917600954daf
grant_number: '12078'
name: Polarons in Lead Halide Perovskites
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Quantum transport in the presence of a chiral molecular potential
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: 162
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '19276'
abstract:
- lang: eng
text: Impurity motion in a many-body environment has been a central issue in the
field of low-temperature physics for decades. In bosonic quantum fluids, the onset
of a drag force experienced by point-like objects is due to collective environment
excitations, driven by the exchange of linear momentum between the impurity and
the many-body bath. In this work we consider a rotating impurity, with the aim
of exploring how angular momentum is exchanged with the surrounding bosonic environment.
In order to elucidate these issues, we employ a quasiparticle approach based on
the angulon theory, which allows us to effectively deal with the non-trivial algebra
of quantized angular momentum in the presence of a many-body environment. We uncover
how impurity dressing by environmental excitations can establish an exchange channel,
whose effectiveness crucially depends on the initial state of the impurity. Remarkably,
we find that there is a critical value of initial angular momentum, above which
this channel effectively freezes.
acknowledgement: We acknowledge Henrik Stapelfeldt for enlightening discussions. M.L.
acknowledges support by the European Research Council (ERC) Starting Grant No. 801770
(ANGULON). A.C. received funding from the European Union’s Horizon Europe research
and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 101062862—NeqMolRot.
article_number: '074104'
article_processing_charge: Yes (via OA deal)
article_type: original
arxiv: 1
author:
- first_name: Alberto
full_name: Cappellaro, Alberto
id: 9d13b3cb-30a2-11eb-80dc-f772505e8660
last_name: Cappellaro
orcid: 0000-0001-6110-2359
- first_name: Giacomo
full_name: Bighin, Giacomo
id: 4CA96FD4-F248-11E8-B48F-1D18A9856A87
last_name: Bighin
orcid: 0000-0001-8823-9777
- first_name: Igor
full_name: Cherepanov, Igor
id: 339C7E5A-F248-11E8-B48F-1D18A9856A87
last_name: Cherepanov
- first_name: Mikhail
full_name: Lemeshko, Mikhail
id: 37CB05FA-F248-11E8-B48F-1D18A9856A87
last_name: Lemeshko
orcid: 0000-0002-6990-7802
citation:
ama: Cappellaro A, Bighin G, Cherepanov I, Lemeshko M. Environment-limited transfer
of angular momentum in Bose liquids. Journal of Chemical Physics. 2025;162(7).
doi:10.1063/5.0253451
apa: Cappellaro, A., Bighin, G., Cherepanov, I., & Lemeshko, M. (2025). Environment-limited
transfer of angular momentum in Bose liquids. Journal of Chemical Physics.
AIP Publishing. https://doi.org/10.1063/5.0253451
chicago: Cappellaro, Alberto, Giacomo Bighin, Igor Cherepanov, and Mikhail Lemeshko.
“Environment-Limited Transfer of Angular Momentum in Bose Liquids.” Journal
of Chemical Physics. AIP Publishing, 2025. https://doi.org/10.1063/5.0253451.
ieee: A. Cappellaro, G. Bighin, I. Cherepanov, and M. Lemeshko, “Environment-limited
transfer of angular momentum in Bose liquids,” Journal of Chemical Physics,
vol. 162, no. 7. AIP Publishing, 2025.
ista: Cappellaro A, Bighin G, Cherepanov I, Lemeshko M. 2025. Environment-limited
transfer of angular momentum in Bose liquids. Journal of Chemical Physics. 162(7),
074104.
mla: Cappellaro, Alberto, et al. “Environment-Limited Transfer of Angular Momentum
in Bose Liquids.” Journal of Chemical Physics, vol. 162, no. 7, 074104,
AIP Publishing, 2025, doi:10.1063/5.0253451.
short: A. Cappellaro, G. Bighin, I. Cherepanov, M. Lemeshko, Journal of Chemical
Physics 162 (2025).
corr_author: '1'
date_created: 2025-03-02T23:01:51Z
date_published: 2025-02-21T00:00:00Z
date_updated: 2026-01-20T10:11:27Z
day: '21'
ddc:
- '530'
department:
- _id: MiLe
doi: 10.1063/5.0253451
ec_funded: 1
external_id:
arxiv:
- '2501.16066'
isi:
- '001427233100008'
pmid:
- '39964008'
file:
- access_level: open_access
checksum: c67c37788a949af9f0f45b22a27f8087
content_type: application/pdf
creator: dernst
date_created: 2025-03-04T10:48:03Z
date_updated: 2025-03-04T10:48:03Z
file_id: '19292'
file_name: 2025_JourChemicalPhysics_Cappellaro.pdf
file_size: 6455134
relation: main_file
success: 1
file_date_updated: 2025-03-04T10:48:03Z
has_accepted_license: '1'
intvolume: ' 162'
isi: 1
issue: '7'
language:
- iso: eng
month: '02'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: 2688CF98-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '801770'
name: 'Angulon: physics and applications of a new quasiparticle'
- _id: bd7b5202-d553-11ed-ba76-9b1c1b258338
grant_number: '101062862'
name: Non-Equilibrium Field Theory of Molecular Rotations
publication: Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Environment-limited transfer of angular momentum in Bose liquids
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: 162
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
_id: '19279'
abstract:
- lang: eng
text: Recent experimental advances in nanofluidics have allowed to explore ion transport
across molecular-scale pores, in particular, for iontronic applications. Two-dimensional
nanochannels—in which a single molecular layer of electrolyte is confined between
solid walls—constitute a unique platform to investigate fluid and ion transport
in extreme confinement, highlighting unconventional transport properties. In this
work, we study ionic association in 2D nanochannels, and its consequences on non-linear
ionic transport, using both molecular dynamics simulations and analytical theory.
We show that under sufficient confinement, ions assemble into pairs or larger
clusters in a process analogous to a Kosterlitz–Thouless transition, here modified
by the dielectric confinement. We further show that the breaking of pairs results
in an electric-field dependent conduction, a mechanism usually known as the second
Wien effect. However the 2D nature of the system results in non-universal, temperature-dependent,
scaling of the conductivity with electric field, leading to ionic coulomb blockade
in some regimes. A 2D generalization of the Onsager theory fully accounts for
the non-linear transport. These results suggest ways to exploit electrostatic
interactions between ions to build new nanofluidic devices.
acknowledgement: The authors thank B. Coquinot and G. Monet for fruitful discussions.
L.B. acknowledges support from ERC-Synergy Grant Agreement No. 101071937, n-AQUA.
P.R. acknowledges support from the European Union’s Horizon 2020 research and innovation
program under Marie Sklodowska-Curie Grant Agreement No. 101034413.
article_number: '064703'
article_processing_charge: Yes (in subscription journal)
article_type: original
arxiv: 1
author:
- first_name: Damien
full_name: Toquer, Damien
last_name: Toquer
- first_name: Lydéric
full_name: Bocquet, Lydéric
last_name: Bocquet
- first_name: Paul
full_name: Robin, Paul
id: 48c58128-57b0-11ee-9095-dc28fd97fc1d
last_name: Robin
orcid: 0000-0002-5728-9189
citation:
ama: Toquer D, Bocquet L, Robin P. Ionic association and Wien effect in 2D confined
electrolytes. Journal of Chemical Physics. 2025;162(6). doi:10.1063/5.0241949
apa: Toquer, D., Bocquet, L., & Robin, P. (2025). Ionic association and Wien
effect in 2D confined electrolytes. Journal of Chemical Physics. AIP Publishing.
https://doi.org/10.1063/5.0241949
chicago: Toquer, Damien, Lydéric Bocquet, and Paul Robin. “Ionic Association and
Wien Effect in 2D Confined Electrolytes.” Journal of Chemical Physics.
AIP Publishing, 2025. https://doi.org/10.1063/5.0241949.
ieee: D. Toquer, L. Bocquet, and P. Robin, “Ionic association and Wien effect in
2D confined electrolytes,” Journal of Chemical Physics, vol. 162, no. 6.
AIP Publishing, 2025.
ista: Toquer D, Bocquet L, Robin P. 2025. Ionic association and Wien effect in 2D
confined electrolytes. Journal of Chemical Physics. 162(6), 064703.
mla: Toquer, Damien, et al. “Ionic Association and Wien Effect in 2D Confined Electrolytes.”
Journal of Chemical Physics, vol. 162, no. 6, 064703, AIP Publishing, 2025,
doi:10.1063/5.0241949.
short: D. Toquer, L. Bocquet, P. Robin, Journal of Chemical Physics 162 (2025).
corr_author: '1'
date_created: 2025-03-02T23:01:52Z
date_published: 2025-02-14T00:00:00Z
date_updated: 2025-09-30T10:44:48Z
day: '14'
ddc:
- '540'
department:
- _id: EdHa
doi: 10.1063/5.0241949
ec_funded: 1
external_id:
arxiv:
- '2410.03316'
isi:
- '001421300300001'
pmid:
- '39932241'
file:
- access_level: open_access
checksum: c9008c2c50c917673aa588f75acbcb40
content_type: application/pdf
creator: dernst
date_created: 2025-03-04T10:29:36Z
date_updated: 2025-03-04T10:29:36Z
file_id: '19290'
file_name: 2025_JourChemicalPhysics_Toquer.pdf
file_size: 5807062
relation: main_file
success: 1
file_date_updated: 2025-03-04T10:29:36Z
has_accepted_license: '1'
intvolume: ' 162'
isi: 1
issue: '6'
language:
- iso: eng
month: '02'
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: Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Ionic association and Wien effect in 2D confined electrolytes
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: 162
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
_id: '19595'
abstract:
- lang: eng
text: We investigate the locality of magnetic response in polycyclic aromatic molecules
using a novel deep-learning approach. Our method employs graph neural networks
(GNNs) with a graph-of-rings representation to predict nucleus independent chemical
shifts (NICS) in the space around the molecule. We train a series of models, each
time reducing the size of the largest molecules used in training. The accuracy
of prediction remains high (MAE < 0.5 ppm), even when training the model only
on molecules with up to four rings, thus providing strong evidence for the locality
of magnetic response. To overcome the known problem of generalization of GNNs,
we implement a k-hop expansion strategy and succeed in achieving accurate predictions
for molecules with up to 15 rings (almost 4 times the size of the largest training
example). Our findings have implications for understanding the magnetic response
in complex molecules and demonstrate a promising approach to overcoming GNN scalability
limitations. Furthermore, the trained models enable rapid characterization, without
the need for more expensive DFT calculations.
acknowledgement: The authors express their gratitude to Professor Dr. Peter Chen for
his continued support. The authors acknowledge the Branco Weiss Fellowship for supporting
this research as part of a Society in Science grant and the Israel Science Foundation
for financial support (Grant No. 1745/23 to R.G.-P.). R.G.-P. is a Branco Weiss
Fellow, a Horev Fellow, and an Alon Scholarship recipient. A.M.B. was supported
by the ERC StG EARS and the Israeli Science Foundation.
article_number: '144101'
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Yair
full_name: Davidson, Yair
last_name: Davidson
- first_name: Aviad
full_name: Philipp, Aviad
last_name: Philipp
- first_name: Sabyasachi
full_name: Chakraborty, Sabyasachi
last_name: Chakraborty
- first_name: Alexander
full_name: Bronstein, Alexander
id: 58f3726e-7cba-11ef-ad8b-e6e8cb3904e6
last_name: Bronstein
orcid: 0000-0001-9699-8730
- first_name: Renana
full_name: Gershoni-Poranne, Renana
last_name: Gershoni-Poranne
citation:
ama: Davidson Y, Philipp A, Chakraborty S, Bronstein AM, Gershoni-Poranne R. How
local is “local”? Deep learning reveals locality of the induced magnetic field
of polycyclic aromatic hydrocarbons. Journal of Chemical Physics. 2025;162(14).
doi:10.1063/5.0257558
apa: Davidson, Y., Philipp, A., Chakraborty, S., Bronstein, A. M., & Gershoni-Poranne,
R. (2025). How local is “local”? Deep learning reveals locality of the induced
magnetic field of polycyclic aromatic hydrocarbons. Journal of Chemical Physics.
AIP Publishing. https://doi.org/10.1063/5.0257558
chicago: Davidson, Yair, Aviad Philipp, Sabyasachi Chakraborty, Alex M. Bronstein,
and Renana Gershoni-Poranne. “How Local Is ‘Local’? Deep Learning Reveals Locality
of the Induced Magnetic Field of Polycyclic Aromatic Hydrocarbons.” Journal
of Chemical Physics. AIP Publishing, 2025. https://doi.org/10.1063/5.0257558.
ieee: Y. Davidson, A. Philipp, S. Chakraborty, A. M. Bronstein, and R. Gershoni-Poranne,
“How local is ‘local’? Deep learning reveals locality of the induced magnetic
field of polycyclic aromatic hydrocarbons,” Journal of Chemical Physics,
vol. 162, no. 14. AIP Publishing, 2025.
ista: Davidson Y, Philipp A, Chakraborty S, Bronstein AM, Gershoni-Poranne R. 2025.
How local is “local”? Deep learning reveals locality of the induced magnetic field
of polycyclic aromatic hydrocarbons. Journal of Chemical Physics. 162(14), 144101.
mla: Davidson, Yair, et al. “How Local Is ‘Local’? Deep Learning Reveals Locality
of the Induced Magnetic Field of Polycyclic Aromatic Hydrocarbons.” Journal
of Chemical Physics, vol. 162, no. 14, 144101, AIP Publishing, 2025, doi:10.1063/5.0257558.
short: Y. Davidson, A. Philipp, S. Chakraborty, A.M. Bronstein, R. Gershoni-Poranne,
Journal of Chemical Physics 162 (2025).
corr_author: '1'
date_created: 2025-04-20T22:01:28Z
date_published: 2025-04-14T00:00:00Z
date_updated: 2025-09-30T12:06:51Z
day: '14'
ddc:
- '000'
department:
- _id: AlBr
doi: 10.1063/5.0257558
external_id:
isi:
- '001466311300030'
pmid:
- '40197568'
file:
- access_level: open_access
checksum: 20a31a4c506b52de863bab7d3ff989ef
content_type: application/pdf
creator: dernst
date_created: 2025-04-22T09:27:43Z
date_updated: 2025-04-22T09:27:43Z
file_id: '19606'
file_name: 2025_JourChemicalPhysics_Davidson.pdf
file_size: 7812182
relation: main_file
success: 1
file_date_updated: 2025-04-22T09:27:43Z
has_accepted_license: '1'
intvolume: ' 162'
isi: 1
issue: '14'
language:
- iso: eng
month: '04'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: 92f4a086-16d5-11f0-9cad-c929f5c58b0c
grant_number: '863839'
name: Acoustics-based drone navigation and interaction
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://gitlab.com/porannegroup/magnetic_locality
scopus_import: '1'
status: public
title: How local is “local”? Deep learning reveals locality of the induced magnetic
field of polycyclic aromatic hydrocarbons
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: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 162
year: '2025'
...
---
_id: '15024'
abstract:
- lang: eng
text: Electrostatic correlations between ions dissolved in water are known to impact
their transport properties in numerous ways, from conductivity to ion selectivity.
The effects of these correlations on the solvent itself remain, however, much
less clear. In particular, the addition of salt has been consistently reported
to affect the solution’s viscosity, but most modeling attempts fail to reproduce
experimental data even at moderate salt concentrations. Here, we use an approach
based on stochastic density functional theory, which accurately captures charge
fluctuations and correlations. We derive a simple analytical expression for the
viscosity correction in concentrated electrolytes, by directly linking it to the
liquid’s structure factor. Our prediction compares quantitatively to experimental
data at all temperatures and all salt concentrations up to the saturation limit.
This universal link between the microscopic structure and viscosity allows us
to shed light on the nanoscale dynamics of water and ions under highly concentrated
and correlated conditions.
acknowledgement: The author thanks Lydéric Bocquet, Baptiste Coquinot, and Mathieu
Lizée for fruitful discussions. This project received funding from the European
Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie
Grant Agreement No. 101034413.
article_number: '064503'
article_processing_charge: Yes (in subscription journal)
article_type: original
arxiv: 1
author:
- first_name: Paul
full_name: Robin, Paul
id: 48c58128-57b0-11ee-9095-dc28fd97fc1d
last_name: Robin
orcid: 0000-0002-5728-9189
citation:
ama: Robin P. Correlation-induced viscous dissipation in concentrated electrolytes.
Journal of Chemical Physics. 2024;160(6). doi:10.1063/5.0188215
apa: Robin, P. (2024). Correlation-induced viscous dissipation in concentrated electrolytes.
Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0188215
chicago: Robin, Paul. “Correlation-Induced Viscous Dissipation in Concentrated Electrolytes.”
Journal of Chemical Physics. AIP Publishing, 2024. https://doi.org/10.1063/5.0188215.
ieee: P. Robin, “Correlation-induced viscous dissipation in concentrated electrolytes,”
Journal of Chemical Physics, vol. 160, no. 6. AIP Publishing, 2024.
ista: Robin P. 2024. Correlation-induced viscous dissipation in concentrated electrolytes.
Journal of Chemical Physics. 160(6), 064503.
mla: Robin, Paul. “Correlation-Induced Viscous Dissipation in Concentrated Electrolytes.”
Journal of Chemical Physics, vol. 160, no. 6, 064503, AIP Publishing, 2024,
doi:10.1063/5.0188215.
short: P. Robin, Journal of Chemical Physics 160 (2024).
corr_author: '1'
date_created: 2024-02-25T23:00:55Z
date_published: 2024-02-14T00:00:00Z
date_updated: 2025-09-04T12:07:33Z
day: '14'
ddc:
- '540'
department:
- _id: EdHa
doi: 10.1063/5.0188215
ec_funded: 1
external_id:
arxiv:
- '2311.11784'
isi:
- '001161104900003'
pmid:
- '38349632'
file:
- access_level: open_access
checksum: 0a5e0ae70849bce674466fc054390ec0
content_type: application/pdf
creator: dernst
date_created: 2024-02-27T08:12:52Z
date_updated: 2024-02-27T08:12:52Z
file_id: '15034'
file_name: 2024_JourChemicalPhysics_Robin.pdf
file_size: 5452738
relation: main_file
success: 1
file_date_updated: 2024-02-27T08:12:52Z
has_accepted_license: '1'
intvolume: ' 160'
isi: 1
issue: '6'
language:
- iso: eng
month: '02'
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: Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Correlation-induced viscous dissipation in concentrated electrolytes
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: 160
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'
date_created: 2024-07-21T22:01:00Z
date_published: 2024-07-14T00:00:00Z
date_updated: 2025-09-08T08:26:09Z
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
scopus_import: '1'
status: public
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'
...
---
_id: '14321'
abstract:
- lang: eng
text: We demonstrate the possibility of a coupling between the magnetization direction
of a ferromagnet and the tilting angle of adsorbed achiral molecules. To illustrate
the mechanism of the coupling, we analyze a minimal Stoner model that includes
Rashba spin–orbit coupling due to the electric field on the surface of the ferromagnet.
The proposed mechanism allows us to study magnetic anisotropy of the system with
an extended Stoner–Wohlfarth model and argue that adsorbed achiral molecules can
change magnetocrystalline anisotropy of the substrate. Our research aims to motivate
further experimental studies of the current-free chirality induced spin selectivity
effect involving both enantiomers.
acknowledgement: "We thank Zhanybek Alpichshev, Mohammad Reza Safari, Binghai Yan,
and Yossi Paltiel for enlightening discussions.\r\nM.L. acknowledges support from
the European Research Council (ERC) Starting Grant No. 801770 (ANGULON). A. C. received
funding from the European Union’s Horizon Europe research and innovation program
under the Marie Skłodowska-Curie Grant Agreement No. 101062862 - NeqMolRot."
article_number: '104103'
article_processing_charge: Yes (in subscription journal)
article_type: original
arxiv: 1
author:
- first_name: Ragheed
full_name: Al Hyder, Ragheed
id: d1c405be-ae15-11ed-8510-ccf53278162e
last_name: Al Hyder
- first_name: Alberto
full_name: Cappellaro, Alberto
id: 9d13b3cb-30a2-11eb-80dc-f772505e8660
last_name: Cappellaro
orcid: 0000-0001-6110-2359
- first_name: Mikhail
full_name: Lemeshko, Mikhail
id: 37CB05FA-F248-11E8-B48F-1D18A9856A87
last_name: Lemeshko
orcid: 0000-0002-6990-7802
- first_name: Artem
full_name: Volosniev, Artem
id: 37D278BC-F248-11E8-B48F-1D18A9856A87
last_name: Volosniev
orcid: 0000-0003-0393-5525
citation:
ama: Al Hyder R, Cappellaro A, Lemeshko M, Volosniev A. Achiral dipoles on a ferromagnet
can affect its magnetization direction. The Journal of Chemical Physics.
2023;159(10). doi:10.1063/5.0165806
apa: Al Hyder, R., Cappellaro, A., Lemeshko, M., & Volosniev, A. (2023). Achiral
dipoles on a ferromagnet can affect its magnetization direction. The Journal
of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0165806
chicago: Al Hyder, Ragheed, Alberto Cappellaro, Mikhail Lemeshko, and Artem Volosniev.
“Achiral Dipoles on a Ferromagnet Can Affect Its Magnetization Direction.” The
Journal of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0165806.
ieee: R. Al Hyder, A. Cappellaro, M. Lemeshko, and A. Volosniev, “Achiral dipoles
on a ferromagnet can affect its magnetization direction,” The Journal of Chemical
Physics, vol. 159, no. 10. AIP Publishing, 2023.
ista: Al Hyder R, Cappellaro A, Lemeshko M, Volosniev A. 2023. Achiral dipoles on
a ferromagnet can affect its magnetization direction. The Journal of Chemical
Physics. 159(10), 104103.
mla: Al Hyder, Ragheed, et al. “Achiral Dipoles on a Ferromagnet Can Affect Its
Magnetization Direction.” The Journal of Chemical Physics, vol. 159, no.
10, 104103, AIP Publishing, 2023, doi:10.1063/5.0165806.
short: R. Al Hyder, A. Cappellaro, M. Lemeshko, A. Volosniev, The Journal of Chemical
Physics 159 (2023).
corr_author: '1'
date_created: 2023-09-13T09:25:09Z
date_published: 2023-09-11T00:00:00Z
date_updated: 2025-09-09T12:57:42Z
day: '11'
ddc:
- '530'
department:
- _id: MiLe
doi: 10.1063/5.0165806
ec_funded: 1
external_id:
arxiv:
- '2306.17592'
isi:
- '001133333600011'
pmid:
- '37694742'
file:
- access_level: open_access
checksum: 507ab65ab29e2c987c94cabad7c5370b
content_type: application/pdf
creator: acappell
date_created: 2023-09-13T09:34:20Z
date_updated: 2023-09-13T09:34:20Z
file_id: '14322'
file_name: 104103_1_5.0165806.pdf
file_size: 5749653
relation: main_file
success: 1
file_date_updated: 2023-09-13T09:34:20Z
has_accepted_license: '1'
intvolume: ' 159'
isi: 1
issue: '10'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
month: '09'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: bd7b5202-d553-11ed-ba76-9b1c1b258338
grant_number: '101062862'
name: Non-Equilibrium Field Theory of Molecular Rotations
- _id: 2688CF98-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '801770'
name: 'Angulon: physics and applications of a new quasiparticle'
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Achiral dipoles on a ferromagnet can affect its magnetization direction
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: 159
year: '2023'
...
---
_id: '14603'
abstract:
- lang: eng
text: Computing the solubility of crystals in a solvent using atomistic simulations
is notoriously challenging due to the complexities and convergence issues associated
with free-energy methods, as well as the slow equilibration in direct-coexistence
simulations. This paper introduces a molecular-dynamics workflow that simplifies
and robustly computes the solubility of molecular or ionic crystals. This method
is considerably more straightforward than the state-of-the-art, as we have streamlined
and optimised each step of the process. Specifically, we calculate the chemical
potential of the crystal using the gas-phase molecule as a reference state, and
employ the S0 method to determine the concentration dependence of the chemical
potential of the solute. We use this workflow to predict the solubilities of sodium
chloride in water, urea polymorphs in water, and paracetamol polymorphs in both
water and ethanol. Our findings indicate that the predicted solubility is sensitive
to the chosen potential energy surface. Furthermore, we note that the harmonic
approximation often fails for both molecular crystals and gas molecules at or
above room temperature, and that the assumption of an ideal solution becomes less
valid for highly soluble substances.
acknowledgement: A.R. and B.C. acknowledge resources provided by the Cambridge Tier-2
system operated by the University of Cambridge Research Computing Service funded
by EPSRC Tier-2 capital Grant No. EP/P020259/1. P.Y.C. acknowledges support from
the Ernest Oppenheimer Fund and the Winton Programme for the Physics of Sustainability.
article_number: '184110'
article_processing_charge: Yes (in subscription journal)
article_type: original
arxiv: 1
author:
- first_name: Aleks
full_name: Reinhardt, Aleks
last_name: Reinhardt
- first_name: Pin Yu
full_name: Chew, Pin Yu
last_name: Chew
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Reinhardt A, Chew PY, Cheng B. A streamlined molecular-dynamics workflow for
computing solubilities of molecular and ionic crystals. Journal of Chemical
Physics. 2023;159(18). doi:10.1063/5.0173341
apa: Reinhardt, A., Chew, P. Y., & Cheng, B. (2023). A streamlined molecular-dynamics
workflow for computing solubilities of molecular and ionic crystals. Journal
of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0173341
chicago: Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics
Workflow for Computing Solubilities of Molecular and Ionic Crystals.” Journal
of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0173341.
ieee: A. Reinhardt, P. Y. Chew, and B. Cheng, “A streamlined molecular-dynamics
workflow for computing solubilities of molecular and ionic crystals,” Journal
of Chemical Physics, vol. 159, no. 18. AIP Publishing, 2023.
ista: Reinhardt A, Chew PY, Cheng B. 2023. A streamlined molecular-dynamics workflow
for computing solubilities of molecular and ionic crystals. Journal of Chemical
Physics. 159(18), 184110.
mla: Reinhardt, Aleks, et al. “A Streamlined Molecular-Dynamics Workflow for Computing
Solubilities of Molecular and Ionic Crystals.” Journal of Chemical Physics,
vol. 159, no. 18, 184110, AIP Publishing, 2023, doi:10.1063/5.0173341.
short: A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).
corr_author: '1'
date_created: 2023-11-26T23:00:54Z
date_published: 2023-11-14T00:00:00Z
date_updated: 2025-09-09T13:32:46Z
day: '14'
ddc:
- '530'
- '540'
department:
- _id: BiCh
doi: 10.1063/5.0173341
external_id:
arxiv:
- '2308.10886'
isi:
- '001137066700001'
pmid:
- '37962445'
file:
- access_level: open_access
checksum: f668ee0d07096eef81159d05bc27aabc
content_type: application/pdf
creator: dernst
date_created: 2023-11-28T08:39:06Z
date_updated: 2023-11-28T08:39:06Z
file_id: '14620'
file_name: 2023_JourChemicalPhysics_Reinhardt.pdf
file_size: 6276059
relation: main_file
success: 1
file_date_updated: 2023-11-28T08:39:06Z
has_accepted_license: '1'
intvolume: ' 159'
isi: 1
issue: '18'
language:
- iso: eng
month: '11'
oa: 1
oa_version: Published Version
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:
record:
- id: '14619'
relation: research_data
status: public
scopus_import: '1'
status: public
title: A streamlined molecular-dynamics workflow for computing solubilities of molecular
and ionic crystals
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: 159
year: '2023'
...
---
_id: '12705'
abstract:
- lang: eng
text: The elasticity of disordered and polydisperse polymer networks is a fundamental
problem of soft matter physics that is still open. Here, we self-assemble polymer
networks via simulations of a mixture of bivalent and tri- or tetravalent patchy
particles, which result in an exponential strand length distribution analogous
to that of experimental randomly cross-linked systems. After assembly, the network
connectivity and topology are frozen and the resulting system is characterized.
We find that the fractal structure of the network depends on the number density
at which the assembly has been carried out, but that systems with the same mean
valence and same assembly density have the same structural properties. Moreover,
we compute the long-time limit of the mean-squared displacement, also known as
the (squared) localization length, of the cross-links and of the middle monomers
of the strands, showing that the dynamics of long strands is well described by
the tube model. Finally, we find a relation connecting these two localization
lengths at high density and connect the cross-link localization length to the
shear modulus of the system.
acknowledgement: We thank Michael Lang for helpful discussions. We acknowledge financial
support from the European Research Council (ERC Consolidator Grant No. 681597, MIMIC)
and from LabEx NUMEV (Grant No. ANR-10-LABX-20) funded by the “Investissements d’Avenir”
French Government program, managed by the French National Research Agency (ANR).
W.K. is a senior member of the Institut Universitaire de France.
article_number: '074905'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Valerio
full_name: Sorichetti, Valerio
id: ef8a92cb-c7b6-11ec-8bea-e1fd5847bc5b
last_name: Sorichetti
orcid: 0000-0002-9645-6576
- first_name: Andrea
full_name: Ninarello, Andrea
last_name: Ninarello
- first_name: José
full_name: Ruiz-Franco, José
last_name: Ruiz-Franco
- first_name: Virginie
full_name: Hugouvieux, Virginie
last_name: Hugouvieux
- first_name: Emanuela
full_name: Zaccarelli, Emanuela
last_name: Zaccarelli
- first_name: Cristian
full_name: Micheletti, Cristian
last_name: Micheletti
- first_name: Walter
full_name: Kob, Walter
last_name: Kob
- first_name: Lorenzo
full_name: Rovigatti, Lorenzo
last_name: Rovigatti
citation:
ama: Sorichetti V, Ninarello A, Ruiz-Franco J, et al. Structure and elasticity of
model disordered, polydisperse, and defect-free polymer networks. Journal of
Chemical Physics. 2023;158(7). doi:10.1063/5.0134271
apa: Sorichetti, V., Ninarello, A., Ruiz-Franco, J., Hugouvieux, V., Zaccarelli,
E., Micheletti, C., … Rovigatti, L. (2023). Structure and elasticity of model
disordered, polydisperse, and defect-free polymer networks. Journal of Chemical
Physics. American Institute of Physics. https://doi.org/10.1063/5.0134271
chicago: Sorichetti, Valerio, Andrea Ninarello, José Ruiz-Franco, Virginie Hugouvieux,
Emanuela Zaccarelli, Cristian Micheletti, Walter Kob, and Lorenzo Rovigatti. “Structure
and Elasticity of Model Disordered, Polydisperse, and Defect-Free Polymer Networks.”
Journal of Chemical Physics. American Institute of Physics, 2023. https://doi.org/10.1063/5.0134271.
ieee: V. Sorichetti et al., “Structure and elasticity of model disordered,
polydisperse, and defect-free polymer networks,” Journal of Chemical Physics,
vol. 158, no. 7. American Institute of Physics, 2023.
ista: Sorichetti V, Ninarello A, Ruiz-Franco J, Hugouvieux V, Zaccarelli E, Micheletti
C, Kob W, Rovigatti L. 2023. Structure and elasticity of model disordered, polydisperse,
and defect-free polymer networks. Journal of Chemical Physics. 158(7), 074905.
mla: Sorichetti, Valerio, et al. “Structure and Elasticity of Model Disordered,
Polydisperse, and Defect-Free Polymer Networks.” Journal of Chemical Physics,
vol. 158, no. 7, 074905, American Institute of Physics, 2023, doi:10.1063/5.0134271.
short: V. Sorichetti, A. Ninarello, J. Ruiz-Franco, V. Hugouvieux, E. Zaccarelli,
C. Micheletti, W. Kob, L. Rovigatti, Journal of Chemical Physics 158 (2023).
date_created: 2023-03-05T23:01:05Z
date_published: 2023-02-21T00:00:00Z
date_updated: 2023-10-03T11:31:51Z
day: '21'
department:
- _id: AnSa
doi: 10.1063/5.0134271
external_id:
arxiv:
- '2211.04810'
isi:
- '000936943800002'
pmid:
- '36813705'
intvolume: ' 158'
isi: 1
issue: '7'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2211.04810
month: '02'
oa: 1
oa_version: Preprint
pmid: 1
publication: Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: American Institute of Physics
quality_controlled: '1'
scopus_import: '1'
status: public
title: Structure and elasticity of model disordered, polydisperse, and defect-free
polymer networks
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 158
year: '2023'
...
---
_id: '12249'
abstract:
- lang: eng
text: 'The chemical potential of a component in a solution is defined as the free
energy change as the amount of that component changes. Computing this fundamental
thermodynamic property from atomistic simulations is notoriously difficult because
of the convergence issues involved in free energy methods and finite size effects.
This Communication presents the so-called S0 method, which can be used to obtain
chemical potentials from static structure factors computed from equilibrium molecular
dynamics simulations under the isothermal–isobaric ensemble. This new method is
demonstrated on the systems of binary Lennard-Jones particles, urea–water mixtures,
a NaCl aqueous solution, and a high-pressure carbon–hydrogen mixture. '
acknowledgement: I thank Daan Frenkel for providing feedback on an early draft and
for stimulating discussions, Debashish Mukherji and Robinson Cortes-Huerto for sharing
the trajectories for urea–water mixtures, and Aleks Reinhardt for useful suggestions
on the manuscript.
article_number: '121101'
article_processing_charge: No
article_type: original
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. Computing chemical potentials of solutions from structure factors.
The Journal of Chemical Physics. 2022;157(12). doi:10.1063/5.0107059
apa: Cheng, B. (2022). Computing chemical potentials of solutions from structure
factors. The Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0107059
chicago: Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure
Factors.” The Journal of Chemical Physics. AIP Publishing, 2022. https://doi.org/10.1063/5.0107059.
ieee: B. Cheng, “Computing chemical potentials of solutions from structure factors,”
The Journal of Chemical Physics, vol. 157, no. 12. AIP Publishing, 2022.
ista: Cheng B. 2022. Computing chemical potentials of solutions from structure factors.
The Journal of Chemical Physics. 157(12), 121101.
mla: Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure
Factors.” The Journal of Chemical Physics, vol. 157, no. 12, 121101, AIP
Publishing, 2022, doi:10.1063/5.0107059.
short: B. Cheng, The Journal of Chemical Physics 157 (2022).
corr_author: '1'
date_created: 2023-01-16T09:56:20Z
date_published: 2022-09-30T00:00:00Z
date_updated: 2025-06-11T13:41:59Z
day: '30'
ddc:
- '530'
- '540'
department:
- _id: BiCh
doi: 10.1063/5.0107059
external_id:
isi:
- '000862856000003'
pmid:
- '36182422'
file:
- access_level: open_access
checksum: b0915b706568a663a9a372fca24adf35
content_type: application/pdf
creator: dernst
date_created: 2023-01-30T09:07:00Z
date_updated: 2023-01-30T09:07:00Z
file_id: '12441'
file_name: 2022_JourChemPhysics_Cheng.pdf
file_size: 4402384
relation: main_file
success: 1
file_date_updated: 2023-01-30T09:07:00Z
has_accepted_license: '1'
intvolume: ' 157'
isi: 1
issue: '12'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
month: '09'
oa: 1
oa_version: Published Version
pmid: 1
publication: The 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/ BingqingCheng/S0
scopus_import: '1'
status: public
title: Computing chemical potentials of solutions from structure factors
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: 157
year: '2022'
...
---
_id: '11400'
abstract:
- lang: eng
text: By varying the concentration of molecules in the cytoplasm or on the membrane,
cells can induce the formation of condensates and liquid droplets, similar to
phase separation. Their thermodynamics, much studied, depends on the mutual interactions
between microscopic constituents. Here, we focus on the kinetics and size control
of 2D clusters, forming on membranes. Using molecular dynamics of patchy colloids,
we model a system of two species of proteins, giving origin to specific heterotypic
bonds. We find that concentrations, together with valence and bond strength, control
both the size and the growth time rate of the clusters. In particular, if one
species is in large excess, it gradually saturates the binding sites of the other
species; the system then becomes kinetically arrested and cluster coarsening slows
down or stops, thus yielding effective size selection. This phenomenology is observed
both in solid and fluid clusters, which feature additional generic homotypic interactions
and are reminiscent of the ones observed on biological membranes.
acknowledgement: "The authors thank Longhui Zeng and Xiaolei Su (Yale University)
for bringing the topic to their attention and for useful comments. This work has
received funding from the European Research Council under the European Union’s Horizon\r\n2020
research and innovation program (ERC Grant No. 802960 and Marie Skłodowska-Curie
Grant No. 101034413). The authors are grateful to the UK Materials and Molecular
Modeling Hub for computational resources, which is partially funded by EPSRC (Grant
Nos. EP/P020194/1 and EP/T022213/1). The authors acknowledge support from ISTA and
from the Royal Society (Grant No. UF160266)."
article_number: '194902'
article_processing_charge: No
article_type: original
author:
- first_name: Ivan
full_name: Palaia, Ivan
id: 9c805cd2-4b75-11ec-a374-db6dd0ed57fa
last_name: Palaia
orcid: ' 0000-0002-8843-9485 '
- first_name: Anđela
full_name: Šarić, Anđela
id: bf63d406-f056-11eb-b41d-f263a6566d8b
last_name: Šarić
orcid: 0000-0002-7854-2139
citation:
ama: Palaia I, Šarić A. Controlling cluster size in 2D phase-separating binary mixtures
with specific interactions. The Journal of Chemical Physics. 2022;156(19).
doi:10.1063/5.0087769
apa: Palaia, I., & Šarić, A. (2022). Controlling cluster size in 2D phase-separating
binary mixtures with specific interactions. The Journal of Chemical Physics.
AIP Publishing. https://doi.org/10.1063/5.0087769
chicago: Palaia, Ivan, and Anđela Šarić. “Controlling Cluster Size in 2D Phase-Separating
Binary Mixtures with Specific Interactions.” The Journal of Chemical Physics.
AIP Publishing, 2022. https://doi.org/10.1063/5.0087769.
ieee: I. Palaia and A. Šarić, “Controlling cluster size in 2D phase-separating binary
mixtures with specific interactions,” The Journal of Chemical Physics,
vol. 156, no. 19. AIP Publishing, 2022.
ista: Palaia I, Šarić A. 2022. Controlling cluster size in 2D phase-separating binary
mixtures with specific interactions. The Journal of Chemical Physics. 156(19),
194902.
mla: Palaia, Ivan, and Anđela Šarić. “Controlling Cluster Size in 2D Phase-Separating
Binary Mixtures with Specific Interactions.” The Journal of Chemical Physics,
vol. 156, no. 19, 194902, AIP Publishing, 2022, doi:10.1063/5.0087769.
short: I. Palaia, A. Šarić, The Journal of Chemical Physics 156 (2022).
corr_author: '1'
date_created: 2022-05-22T17:04:48Z
date_published: 2022-05-16T00:00:00Z
date_updated: 2025-06-11T14:00:32Z
day: '16'
ddc:
- '540'
department:
- _id: AnSa
doi: 10.1063/5.0087769
ec_funded: 1
external_id:
isi:
- '000797236000004'
pmid:
- '35597653'
file:
- access_level: open_access
checksum: 7fada58059676a4bb0944b82247af740
content_type: application/pdf
creator: dernst
date_created: 2022-05-23T07:45:33Z
date_updated: 2022-05-23T07:45:33Z
file_id: '11405'
file_name: 2022_JourChemPhysics_Palaia.pdf
file_size: 6387208
relation: main_file
success: 1
file_date_updated: 2022-05-23T07:45:33Z
has_accepted_license: '1'
intvolume: ' 156'
isi: 1
issue: '19'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
month: '05'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: eba2549b-77a9-11ec-83b8-a81e493eae4e
call_identifier: H2020
grant_number: '802960'
name: 'Non-Equilibrium Protein Assembly: from Building Blocks to Biological Machines'
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Controlling cluster size in 2D phase-separating binary mixtures with specific
interactions
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 156
year: '2022'
...
---
OA_type: closed access
_id: '17907'
abstract:
- lang: eng
text: Carbyne is a linear allotrope of carbon that is composed of a chain of sp-hybridized
carbon atoms. Through appropriate engineering of the chain termination, carbyne
can harbor helical states where the π-electron delocalization twists along the
axis of the chain. Herein, we present a comprehensive analysis of these helical
states at the tight-binding level. We demonstrate that, in general, the molecular
orbital coefficients of the helical states trace out an ellipse, in analogy to
elliptically polarized light. Helical states can be realized in a model, inspired
by the structure of cumulene, which considers a chain terminated by sp2-hybridized
atoms oriented at a nontrivial dihedral angle. We provide a complete analytic
solution for this model. Additionally, we present a variation of the model that
yields perfect helical states that trace out a circle as opposed to an ellipse.
Our results provide a deeper understanding of helical states and lay a foundation
for more advanced levels of theory.
article_number: '124304 '
article_processing_charge: No
article_type: original
author:
- first_name: Suman
full_name: Gunasekaran, Suman
last_name: Gunasekaran
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Gunasekaran S, Venkataraman L. Tight-binding analysis of helical states in
carbyne. The Journal of Chemical Physics. 2020;153(12). doi:10.1063/5.0021146
apa: Gunasekaran, S., & Venkataraman, L. (2020). Tight-binding analysis of helical
states in carbyne. The Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0021146
chicago: Gunasekaran, Suman, and Latha Venkataraman. “Tight-Binding Analysis of
Helical States in Carbyne.” The Journal of Chemical Physics. AIP Publishing,
2020. https://doi.org/10.1063/5.0021146.
ieee: S. Gunasekaran and L. Venkataraman, “Tight-binding analysis of helical states
in carbyne,” The Journal of Chemical Physics, vol. 153, no. 12. AIP Publishing,
2020.
ista: Gunasekaran S, Venkataraman L. 2020. Tight-binding analysis of helical states
in carbyne. The Journal of Chemical Physics. 153(12), 124304.
mla: Gunasekaran, Suman, and Latha Venkataraman. “Tight-Binding Analysis of Helical
States in Carbyne.” The Journal of Chemical Physics, vol. 153, no. 12,
124304, AIP Publishing, 2020, doi:10.1063/5.0021146.
short: S. Gunasekaran, L. Venkataraman, The Journal of Chemical Physics 153 (2020).
date_created: 2024-09-09T07:17:20Z
date_published: 2020-09-28T00:00:00Z
date_updated: 2024-12-10T10:46:25Z
day: '28'
doi: 10.1063/5.0021146
extern: '1'
external_id:
pmid:
- '33003709'
intvolume: ' 153'
issue: '12'
language:
- iso: eng
month: '09'
oa_version: None
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Tight-binding analysis of helical states in carbyne
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 153
year: '2020'
...
---
_id: '9658'
abstract:
- lang: eng
text: Macroscopic models of nucleation provide powerful tools for understanding
activated phase transition processes. These models do not provide atomistic insights
and can thus sometimes lack material-specific descriptions. Here, we provide a
comprehensive framework for constructing a continuum picture from an atomistic
simulation of homogeneous nucleation. We use this framework to determine the equilibrium
shape of the solid nucleus that forms inside bulk liquid for a Lennard-Jones potential.
From this shape, we then extract the anisotropy of the solid-liquid interfacial
free energy, by performing a reverse Wulff construction in the space of spherical
harmonic expansions. We find that the shape of the nucleus is nearly spherical
and that its anisotropy can be perfectly described using classical models.
article_number: '044103'
article_processing_charge: No
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
- first_name: Michele
full_name: Ceriotti, Michele
last_name: Ceriotti
- first_name: Gareth A.
full_name: Tribello, Gareth A.
last_name: Tribello
citation:
ama: Cheng B, Ceriotti M, Tribello GA. Classical nucleation theory predicts the
shape of the nucleus in homogeneous solidification. The Journal of Chemical
Physics. 2020;152(4). doi:10.1063/1.5134461
apa: Cheng, B., Ceriotti, M., & Tribello, G. A. (2020). Classical nucleation
theory predicts the shape of the nucleus in homogeneous solidification. The
Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/1.5134461
chicago: Cheng, Bingqing, Michele Ceriotti, and Gareth A. Tribello. “Classical Nucleation
Theory Predicts the Shape of the Nucleus in Homogeneous Solidification.” The
Journal of Chemical Physics. AIP Publishing, 2020. https://doi.org/10.1063/1.5134461.
ieee: B. Cheng, M. Ceriotti, and G. A. Tribello, “Classical nucleation theory predicts
the shape of the nucleus in homogeneous solidification,” The Journal of Chemical
Physics, vol. 152, no. 4. AIP Publishing, 2020.
ista: Cheng B, Ceriotti M, Tribello GA. 2020. Classical nucleation theory predicts
the shape of the nucleus in homogeneous solidification. The Journal of Chemical
Physics. 152(4), 044103.
mla: Cheng, Bingqing, et al. “Classical Nucleation Theory Predicts the Shape of
the Nucleus in Homogeneous Solidification.” The Journal of Chemical Physics,
vol. 152, no. 4, 044103, AIP Publishing, 2020, doi:10.1063/1.5134461.
short: B. Cheng, M. Ceriotti, G.A. Tribello, The Journal of Chemical Physics 152
(2020).
date_created: 2021-07-15T07:22:24Z
date_published: 2020-01-31T00:00:00Z
date_updated: 2023-02-23T14:03:55Z
day: '31'
doi: 10.1063/1.5134461
extern: '1'
external_id:
arxiv:
- '1910.13481'
pmid:
- '32007057'
intvolume: ' 152'
issue: '4'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://pure.qub.ac.uk/en/publications/classical-nucleation-theory-predicts-the-shape-of-the-nucleus-in-homogeneous-solidification(56af848b-eee8-4e9b-93cf-667373e4a49b).html
month: '01'
oa: 1
oa_version: Submitted Version
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Classical nucleation theory predicts the shape of the nucleus in homogeneous
solidification
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 152
year: '2020'
...
---
_id: '8587'
abstract:
- lang: eng
text: Inspired by the possibility to experimentally manipulate and enhance chemical
reactivity in helium nanodroplets, we investigate the effective interaction and
the resulting correlations between two diatomic molecules immersed in a bath of
bosons. By analogy with the bipolaron, we introduce the biangulon quasiparticle
describing two rotating molecules that align with respect to each other due to
the effective attractive interaction mediated by the excitations of the bath.
We study this system in different parameter regimes and apply several theoretical
approaches to describe its properties. Using a Born–Oppenheimer approximation,
we investigate the dependence of the effective intermolecular interaction on the
rotational state of the two molecules. In the strong-coupling regime, a product-state
ansatz shows that the molecules tend to have a strong alignment in the ground
state. To investigate the system in the weak-coupling regime, we apply a one-phonon
excitation variational ansatz, which allows us to access the energy spectrum.
In comparison to the angulon quasiparticle, the biangulon shows shifted angulon
instabilities and an additional spectral instability, where resonant angular momentum
transfer between the molecules and the bath takes place. These features are proposed
as an experimentally observable signature for the formation of the biangulon quasiparticle.
Finally, by using products of single angulon and bare impurity wave functions
as basis states, we introduce a diagonalization scheme that allows us to describe
the transition from two separated angulons to a biangulon as a function of the
distance between the two molecules.
acknowledgement: We are grateful to Areg Ghazaryan for valuable discussions. M.L.
acknowledges support from the Austrian Science Fund (FWF) under Project No. P29902-N27
and from the European Research Council (ERC) Starting Grant No. 801770 (ANGULON).
G.B. acknowledges support from the Austrian Science Fund (FWF) under Project No.
M2461-N27. A.D. acknowledges funding from the European Union’s Horizon 2020 research
and innovation programme under the European Research Council (ERC) Grant Agreement
No. 694227 and under the Marie Sklodowska-Curie Grant Agreement No. 836146. R.S.
was supported by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)
under Germany’s Excellence Strategy – EXC-2111 – 390814868.
article_number: '164302'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Xiang
full_name: Li, Xiang
id: 4B7E523C-F248-11E8-B48F-1D18A9856A87
last_name: Li
- first_name: Enderalp
full_name: Yakaboylu, Enderalp
id: 38CB71F6-F248-11E8-B48F-1D18A9856A87
last_name: Yakaboylu
orcid: 0000-0001-5973-0874
- first_name: Giacomo
full_name: Bighin, Giacomo
id: 4CA96FD4-F248-11E8-B48F-1D18A9856A87
last_name: Bighin
orcid: 0000-0001-8823-9777
- first_name: Richard
full_name: Schmidt, Richard
last_name: Schmidt
- first_name: Mikhail
full_name: Lemeshko, Mikhail
id: 37CB05FA-F248-11E8-B48F-1D18A9856A87
last_name: Lemeshko
orcid: 0000-0002-6990-7802
- first_name: Andreas
full_name: Deuchert, Andreas
id: 4DA65CD0-F248-11E8-B48F-1D18A9856A87
last_name: Deuchert
orcid: 0000-0003-3146-6746
citation:
ama: Li X, Yakaboylu E, Bighin G, Schmidt R, Lemeshko M, Deuchert A. Intermolecular
forces and correlations mediated by a phonon bath. The Journal of Chemical
Physics. 2020;152(16). doi:10.1063/1.5144759
apa: Li, X., Yakaboylu, E., Bighin, G., Schmidt, R., Lemeshko, M., & Deuchert,
A. (2020). Intermolecular forces and correlations mediated by a phonon bath. The
Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/1.5144759
chicago: Li, Xiang, Enderalp Yakaboylu, Giacomo Bighin, Richard Schmidt, Mikhail
Lemeshko, and Andreas Deuchert. “Intermolecular Forces and Correlations Mediated
by a Phonon Bath.” The Journal of Chemical Physics. AIP Publishing, 2020.
https://doi.org/10.1063/1.5144759.
ieee: X. Li, E. Yakaboylu, G. Bighin, R. Schmidt, M. Lemeshko, and A. Deuchert,
“Intermolecular forces and correlations mediated by a phonon bath,” The Journal
of Chemical Physics, vol. 152, no. 16. AIP Publishing, 2020.
ista: Li X, Yakaboylu E, Bighin G, Schmidt R, Lemeshko M, Deuchert A. 2020. Intermolecular
forces and correlations mediated by a phonon bath. The Journal of Chemical Physics.
152(16), 164302.
mla: Li, Xiang, et al. “Intermolecular Forces and Correlations Mediated by a Phonon
Bath.” The Journal of Chemical Physics, vol. 152, no. 16, 164302, AIP Publishing,
2020, doi:10.1063/1.5144759.
short: X. Li, E. Yakaboylu, G. Bighin, R. Schmidt, M. Lemeshko, A. Deuchert, The
Journal of Chemical Physics 152 (2020).
corr_author: '1'
date_created: 2020-09-30T10:33:17Z
date_published: 2020-04-27T00:00:00Z
date_updated: 2026-04-08T07:26:09Z
day: '27'
department:
- _id: MiLe
- _id: RoSe
doi: 10.1063/1.5144759
ec_funded: 1
external_id:
arxiv:
- '1912.02658'
isi:
- '000530448300001'
pmid:
- '32357791'
intvolume: ' 152'
isi: 1
issue: '16'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://arxiv.org/abs/1912.02658
month: '04'
oa: 1
oa_version: Preprint
pmid: 1
project:
- _id: 26031614-B435-11E9-9278-68D0E5697425
call_identifier: FWF
grant_number: P29902
name: Quantum rotations in the presence of a many-body environment
- _id: 2688CF98-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '801770'
name: 'Angulon: physics and applications of a new quasiparticle'
- _id: 26986C82-B435-11E9-9278-68D0E5697425
call_identifier: FWF
grant_number: M02641
name: A path-integral approach to composite impurities
- _id: 25C6DC12-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '694227'
name: Analysis of quantum many-body systems
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
related_material:
record:
- id: '8958'
relation: dissertation_contains
status: public
status: public
title: Intermolecular forces and correlations mediated by a phonon bath
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 152
year: '2020'
...
---
_id: '7422'
abstract:
- lang: eng
text: Biochemical reactions often occur at low copy numbers but at once in crowded
and diverse environments. Space and stochasticity therefore play an essential
role in biochemical networks. Spatial-stochastic simulations have become a prominent
tool for understanding how stochasticity at the microscopic level influences the
macroscopic behavior of such systems. While particle-based models guarantee the
level of detail necessary to accurately describe the microscopic dynamics at very
low copy numbers, the algorithms used to simulate them typically imply trade-offs
between computational efficiency and biochemical accuracy. eGFRD (enhanced Green’s
Function Reaction Dynamics) is an exact algorithm that evades such trade-offs
by partitioning the N-particle system into M ≤ N analytically tractable one- and
two-particle systems; the analytical solutions (Green’s functions) then are used
to implement an event-driven particle-based scheme that allows particles to make
large jumps in time and space while retaining access to their state variables
at arbitrary simulation times. Here we present “eGFRD2,” a new eGFRD version that
implements the principle of eGFRD in all dimensions, thus enabling efficient particle-based
simulation of biochemical reaction-diffusion processes in the 3D cytoplasm, on
2D planes representing membranes, and on 1D elongated cylinders representative
of, e.g., cytoskeletal tracks or DNA; in 1D, it also incorporates convective motion
used to model active transport. We find that, for low particle densities, eGFRD2
is up to 6 orders of magnitude faster than conventional Brownian dynamics. We
exemplify the capabilities of eGFRD2 by simulating an idealized model of Pom1
gradient formation, which involves 3D diffusion, active transport on microtubules,
and autophosphorylation on the membrane, confirming recent experimental and theoretical
results on this system to hold under genuinely stochastic conditions.
article_number: '054108'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Thomas R
full_name: Sokolowski, Thomas R
id: 3E999752-F248-11E8-B48F-1D18A9856A87
last_name: Sokolowski
orcid: 0000-0002-1287-3779
- first_name: Joris
full_name: Paijmans, Joris
last_name: Paijmans
- first_name: Laurens
full_name: Bossen, Laurens
last_name: Bossen
- first_name: Thomas
full_name: Miedema, Thomas
last_name: Miedema
- first_name: Martijn
full_name: Wehrens, Martijn
last_name: Wehrens
- first_name: Nils B.
full_name: Becker, Nils B.
last_name: Becker
- first_name: Kazunari
full_name: Kaizu, Kazunari
last_name: Kaizu
- first_name: Koichi
full_name: Takahashi, Koichi
last_name: Takahashi
- first_name: Marileen
full_name: Dogterom, Marileen
last_name: Dogterom
- first_name: Pieter Rein
full_name: ten Wolde, Pieter Rein
last_name: ten Wolde
citation:
ama: Sokolowski TR, Paijmans J, Bossen L, et al. eGFRD in all dimensions. The
Journal of Chemical Physics. 2019;150(5). doi:10.1063/1.5064867
apa: Sokolowski, T. R., Paijmans, J., Bossen, L., Miedema, T., Wehrens, M., Becker,
N. B., … ten Wolde, P. R. (2019). eGFRD in all dimensions. The Journal of Chemical
Physics. AIP Publishing. https://doi.org/10.1063/1.5064867
chicago: Sokolowski, Thomas R, Joris Paijmans, Laurens Bossen, Thomas Miedema, Martijn
Wehrens, Nils B. Becker, Kazunari Kaizu, Koichi Takahashi, Marileen Dogterom,
and Pieter Rein ten Wolde. “EGFRD in All Dimensions.” The Journal of Chemical
Physics. AIP Publishing, 2019. https://doi.org/10.1063/1.5064867.
ieee: T. R. Sokolowski et al., “eGFRD in all dimensions,” The Journal
of Chemical Physics, vol. 150, no. 5. AIP Publishing, 2019.
ista: Sokolowski TR, Paijmans J, Bossen L, Miedema T, Wehrens M, Becker NB, Kaizu
K, Takahashi K, Dogterom M, ten Wolde PR. 2019. eGFRD in all dimensions. The Journal
of Chemical Physics. 150(5), 054108.
mla: Sokolowski, Thomas R., et al. “EGFRD in All Dimensions.” The Journal of
Chemical Physics, vol. 150, no. 5, 054108, AIP Publishing, 2019, doi:10.1063/1.5064867.
short: T.R. Sokolowski, J. Paijmans, L. Bossen, T. Miedema, M. Wehrens, N.B. Becker,
K. Kaizu, K. Takahashi, M. Dogterom, P.R. ten Wolde, The Journal of Chemical Physics
150 (2019).
date_created: 2020-01-30T10:34:36Z
date_published: 2019-02-07T00:00:00Z
date_updated: 2023-09-06T14:59:28Z
day: '07'
department:
- _id: GaTk
doi: 10.1063/1.5064867
external_id:
arxiv:
- '1708.09364'
isi:
- '000458109300009'
intvolume: ' 150'
isi: 1
issue: '5'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://arxiv.org/abs/1708.09364
month: '02'
oa: 1
oa_version: Preprint
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
status: public
title: eGFRD in all dimensions
type: journal_article
user_id: c635000d-4b10-11ee-a964-aac5a93f6ac1
volume: 150
year: '2019'
...
---
_id: '9659'
abstract:
- lang: eng
text: The curvature dependence of interfacial free energy, which is crucial in quantitatively
predicting nucleation kinetics and the stability of bubbles and droplets, is quantified
by the Tolman length δ. For solid-liquid interfaces, however, δ has never been
computed directly due to various theoretical and practical challenges. Here we
perform a direct evaluation of the Tolman length from atomistic simulations of
a solid-liquid planar interface in out-of-equilibrium conditions, by first computing
the surface tension from the amplitude of thermal capillary fluctuations of a
localized version of the Gibbs dividing surface and by then calculating how much
the surface energy changes when it is defined relative to the equimolar dividing
surface. We computed δ for a model potential, and found a good agreement with
the values indirectly inferred from nucleation simulations. The agreement not
only validates our approach but also suggests that the nucleation free energy
of the system can be perfectly described using classical nucleation theory if
the Tolman length is taken into account.
article_number: '231102'
article_processing_charge: No
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
- first_name: Michele
full_name: Ceriotti, Michele
last_name: Ceriotti
citation:
ama: 'Cheng B, Ceriotti M. Communication: Computing the Tolman length for solid-liquid
interfaces. The Journal of Chemical Physics. 2018;148(23). doi:10.1063/1.5038396'
apa: 'Cheng, B., & Ceriotti, M. (2018). Communication: Computing the Tolman
length for solid-liquid interfaces. The Journal of Chemical Physics. AIP
Publishing. https://doi.org/10.1063/1.5038396'
chicago: 'Cheng, Bingqing, and Michele Ceriotti. “Communication: Computing the Tolman
Length for Solid-Liquid Interfaces.” The Journal of Chemical Physics. AIP
Publishing, 2018. https://doi.org/10.1063/1.5038396.'
ieee: 'B. Cheng and M. Ceriotti, “Communication: Computing the Tolman length for
solid-liquid interfaces,” The Journal of Chemical Physics, vol. 148, no.
23. AIP Publishing, 2018.'
ista: 'Cheng B, Ceriotti M. 2018. Communication: Computing the Tolman length for
solid-liquid interfaces. The Journal of Chemical Physics. 148(23), 231102.'
mla: 'Cheng, Bingqing, and Michele Ceriotti. “Communication: Computing the Tolman
Length for Solid-Liquid Interfaces.” The Journal of Chemical Physics, vol.
148, no. 23, 231102, AIP Publishing, 2018, doi:10.1063/1.5038396.'
short: B. Cheng, M. Ceriotti, The Journal of Chemical Physics 148 (2018).
date_created: 2021-07-15T07:51:42Z
date_published: 2018-06-21T00:00:00Z
date_updated: 2023-02-23T14:03:57Z
day: '21'
doi: 10.1063/1.5038396
extern: '1'
external_id:
arxiv:
- '1803.09140'
pmid:
- '29935495'
intvolume: ' 148'
issue: '23'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1063/1.5038396
month: '06'
oa: 1
oa_version: Submitted Version
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Communication: Computing the Tolman length for solid-liquid interfaces'
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 148
year: '2018'
...
---
_id: '14006'
abstract:
- lang: eng
text: We present a theoretical formalism for the calculation of attosecond delays
in molecular photoionization. It is shown how delays relevant to one-photon-ionization,
also known as Eisenbud-Wigner-Smith delays, can be obtained from the complex dipole
matrix elements provided by molecular quantum scattering theory. These results
are used to derive formulae for the delays measured by two-photon attosecond interferometry
based on an attosecond pulse train and a dressing femtosecond infrared pulse.
These effective delays are first expressed in the molecular frame where maximal
information about the molecular photoionization dynamics is available. The effects
of averaging over the emission direction of the electron and the molecular orientation
are introduced analytically. We illustrate this general formalism for the case
of two polyatomic molecules. N2O serves as an example of a polar linear molecule
characterized by complex photoionization dynamics resulting from the presence
of molecular shape resonances. H2O illustrates the case of a non-linear molecule
with comparably simple photoionization dynamics resulting from a flat continuum.
Our theory establishes the foundation for interpreting measurements of the photoionization
dynamics of all molecules by attosecond metrology.
article_number: '124306'
article_processing_charge: No
article_type: original
author:
- first_name: Denitsa Rangelova
full_name: Baykusheva, Denitsa Rangelova
id: 71b4d059-2a03-11ee-914d-dfa3beed6530
last_name: Baykusheva
- first_name: Hans Jakob
full_name: Wörner, Hans Jakob
last_name: Wörner
citation:
ama: Baykusheva DR, Wörner HJ. Theory of attosecond delays in molecular photoionization.
The Journal of Chemical Physics. 2017;146(12). doi:10.1063/1.4977933
apa: Baykusheva, D. R., & Wörner, H. J. (2017). Theory of attosecond delays
in molecular photoionization. The Journal of Chemical Physics. AIP Publishing.
https://doi.org/10.1063/1.4977933
chicago: Baykusheva, Denitsa Rangelova, and Hans Jakob Wörner. “Theory of Attosecond
Delays in Molecular Photoionization.” The Journal of Chemical Physics.
AIP Publishing, 2017. https://doi.org/10.1063/1.4977933.
ieee: D. R. Baykusheva and H. J. Wörner, “Theory of attosecond delays in molecular
photoionization,” The Journal of Chemical Physics, vol. 146, no. 12. AIP
Publishing, 2017.
ista: Baykusheva DR, Wörner HJ. 2017. Theory of attosecond delays in molecular photoionization.
The Journal of Chemical Physics. 146(12), 124306.
mla: Baykusheva, Denitsa Rangelova, and Hans Jakob Wörner. “Theory of Attosecond
Delays in Molecular Photoionization.” The Journal of Chemical Physics,
vol. 146, no. 12, 124306, AIP Publishing, 2017, doi:10.1063/1.4977933.
short: D.R. Baykusheva, H.J. Wörner, The Journal of Chemical Physics 146 (2017).
date_created: 2023-08-10T06:36:19Z
date_published: 2017-03-28T00:00:00Z
date_updated: 2023-08-22T08:30:59Z
day: '28'
doi: 10.1063/1.4977933
extern: '1'
external_id:
pmid:
- '28388142'
intvolume: ' 146'
issue: '12'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
month: '03'
oa_version: None
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Theory of attosecond delays in molecular photoionization
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 146
year: '2017'
...