---
_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).
date_created: 2023-09-13T09:25:09Z
date_published: 2023-09-11T00:00:00Z
date_updated: 2023-09-20T09:48:12Z
day: '11'
ddc:
- '530'
department:
- _id: MiLe
doi: 10.1063/5.0165806
ec_funded: 1
external_id:
arxiv:
- '2306.17592'
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'
issue: '10'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
license: https://creativecommons.org/licenses/by/4.0/
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: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 159
year: '2023'
...
---
_id: '14701'
article_processing_charge: No
article_type: review
author:
- first_name: Lynden A.
full_name: Archer, Lynden A.
last_name: Archer
- first_name: Peter G.
full_name: Bruce, Peter G.
last_name: Bruce
- first_name: Ernesto J.
full_name: Calvo, Ernesto J.
last_name: Calvo
- first_name: Daniel
full_name: Dewar, Daniel
last_name: Dewar
- first_name: James H. J.
full_name: Ellison, James H. J.
last_name: Ellison
- first_name: Stefan Alexander
full_name: Freunberger, Stefan Alexander
id: A8CA28E6-CE23-11E9-AD2D-EC27E6697425
last_name: Freunberger
orcid: 0000-0003-2902-5319
- first_name: Xiangwen
full_name: Gao, Xiangwen
last_name: Gao
- first_name: Laurence J.
full_name: Hardwick, Laurence J.
last_name: Hardwick
- first_name: Gabriela
full_name: Horwitz, Gabriela
last_name: Horwitz
- first_name: Jürgen
full_name: Janek, Jürgen
last_name: Janek
- first_name: Lee R.
full_name: Johnson, Lee R.
last_name: Johnson
- first_name: Jack W.
full_name: Jordan, Jack W.
last_name: Jordan
- first_name: Shoichi
full_name: Matsuda, Shoichi
last_name: Matsuda
- first_name: Svetlana
full_name: Menkin, Svetlana
last_name: Menkin
- first_name: Soumyadip
full_name: Mondal, Soumyadip
id: d25d21ef-dc8d-11ea-abe3-ec4576307f48
last_name: Mondal
- first_name: Qianyuan
full_name: Qiu, Qianyuan
last_name: Qiu
- first_name: Thukshan
full_name: Samarakoon, Thukshan
last_name: Samarakoon
- first_name: Israel
full_name: Temprano, Israel
last_name: Temprano
- first_name: Kohei
full_name: Uosaki, Kohei
last_name: Uosaki
- first_name: Ganesh
full_name: Vailaya, Ganesh
last_name: Vailaya
- first_name: Eric D.
full_name: Wachsman, Eric D.
last_name: Wachsman
- first_name: Yiying
full_name: Wu, Yiying
last_name: Wu
- first_name: Shen
full_name: Ye, Shen
last_name: Ye
citation:
ama: 'Archer LA, Bruce PG, Calvo EJ, et al. Towards practical metal–oxygen batteries:
General discussion. Faraday Discussions. 2023. doi:10.1039/d3fd90062b'
apa: 'Archer, L. A., Bruce, P. G., Calvo, E. J., Dewar, D., Ellison, J. H. J., Freunberger,
S. A., … Ye, S. (2023). Towards practical metal–oxygen batteries: General discussion.
Faraday Discussions. Royal Society of Chemistry. https://doi.org/10.1039/d3fd90062b'
chicago: 'Archer, Lynden A., Peter G. Bruce, Ernesto J. Calvo, Daniel Dewar, James
H. J. Ellison, Stefan Alexander Freunberger, Xiangwen Gao, et al. “Towards Practical
Metal–Oxygen Batteries: General Discussion.” Faraday Discussions. Royal
Society of Chemistry, 2023. https://doi.org/10.1039/d3fd90062b.'
ieee: 'L. A. Archer et al., “Towards practical metal–oxygen batteries: General
discussion,” Faraday Discussions. Royal Society of Chemistry, 2023.'
ista: 'Archer LA, Bruce PG, Calvo EJ, Dewar D, Ellison JHJ, Freunberger SA, Gao
X, Hardwick LJ, Horwitz G, Janek J, Johnson LR, Jordan JW, Matsuda S, Menkin S,
Mondal S, Qiu Q, Samarakoon T, Temprano I, Uosaki K, Vailaya G, Wachsman ED, Wu
Y, Ye S. 2023. Towards practical metal–oxygen batteries: General discussion. Faraday
Discussions.'
mla: 'Archer, Lynden A., et al. “Towards Practical Metal–Oxygen Batteries: General
Discussion.” Faraday Discussions, Royal Society of Chemistry, 2023, doi:10.1039/d3fd90062b.'
short: L.A. Archer, P.G. Bruce, E.J. Calvo, D. Dewar, J.H.J. Ellison, S.A. Freunberger,
X. Gao, L.J. Hardwick, G. Horwitz, J. Janek, L.R. Johnson, J.W. Jordan, S. Matsuda,
S. Menkin, S. Mondal, Q. Qiu, T. Samarakoon, I. Temprano, K. Uosaki, G. Vailaya,
E.D. Wachsman, Y. Wu, S. Ye, Faraday Discussions (2023).
date_created: 2023-12-20T10:48:09Z
date_published: 2023-12-19T00:00:00Z
date_updated: 2023-12-20T11:54:06Z
day: '19'
department:
- _id: StFr
doi: 10.1039/d3fd90062b
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
month: '12'
oa_version: None
publication: Faraday Discussions
publication_identifier:
eissn:
- 1364-5498
issn:
- 1359-6640
publication_status: epub_ahead
publisher: Royal Society of Chemistry
quality_controlled: '1'
status: public
title: 'Towards practical metal–oxygen batteries: General discussion'
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2023'
...
---
_id: '14702'
article_processing_charge: No
article_type: review
author:
- first_name: Gary A.
full_name: Attard, Gary A.
last_name: Attard
- first_name: Ernesto J.
full_name: Calvo, Ernesto J.
last_name: Calvo
- first_name: Larry A.
full_name: Curtiss, Larry A.
last_name: Curtiss
- first_name: Daniel
full_name: Dewar, Daniel
last_name: Dewar
- first_name: James H. J.
full_name: Ellison, James H. J.
last_name: Ellison
- first_name: Xiangwen
full_name: Gao, Xiangwen
last_name: Gao
- first_name: Clare P.
full_name: Grey, Clare P.
last_name: Grey
- first_name: Laurence J.
full_name: Hardwick, Laurence J.
last_name: Hardwick
- first_name: Gabriela
full_name: Horwitz, Gabriela
last_name: Horwitz
- first_name: Juergen
full_name: Janek, Juergen
last_name: Janek
- first_name: Lee R.
full_name: Johnson, Lee R.
last_name: Johnson
- first_name: Jack W.
full_name: Jordan, Jack W.
last_name: Jordan
- first_name: Shoichi
full_name: Matsuda, Shoichi
last_name: Matsuda
- first_name: Soumyadip
full_name: Mondal, Soumyadip
id: d25d21ef-dc8d-11ea-abe3-ec4576307f48
last_name: Mondal
- first_name: Alex R.
full_name: Neale, Alex R.
last_name: Neale
- first_name: Nagore
full_name: Ortiz-Vitoriano, Nagore
last_name: Ortiz-Vitoriano
- first_name: Israel
full_name: Temprano, Israel
last_name: Temprano
- first_name: Ganesh
full_name: Vailaya, Ganesh
last_name: Vailaya
- first_name: Eric D.
full_name: Wachsman, Eric D.
last_name: Wachsman
- first_name: Hsien-Hau
full_name: Wang, Hsien-Hau
last_name: Wang
- first_name: Yiying
full_name: Wu, Yiying
last_name: Wu
- first_name: Shen
full_name: Ye, Shen
last_name: Ye
citation:
ama: 'Attard GA, Calvo EJ, Curtiss LA, et al. Materials for stable metal–oxygen
battery cathodes: general discussion. Faraday Discussions. 2023. doi:10.1039/d3fd90059b'
apa: 'Attard, G. A., Calvo, E. J., Curtiss, L. A., Dewar, D., Ellison, J. H. J.,
Gao, X., … Ye, S. (2023). Materials for stable metal–oxygen battery cathodes:
general discussion. Faraday Discussions. Royal Society of Chemistry. https://doi.org/10.1039/d3fd90059b'
chicago: 'Attard, Gary A., Ernesto J. Calvo, Larry A. Curtiss, Daniel Dewar, James
H. J. Ellison, Xiangwen Gao, Clare P. Grey, et al. “Materials for Stable Metal–Oxygen
Battery Cathodes: General Discussion.” Faraday Discussions. Royal Society
of Chemistry, 2023. https://doi.org/10.1039/d3fd90059b.'
ieee: 'G. A. Attard et al., “Materials for stable metal–oxygen battery cathodes:
general discussion,” Faraday Discussions. Royal Society of Chemistry, 2023.'
ista: 'Attard GA, Calvo EJ, Curtiss LA, Dewar D, Ellison JHJ, Gao X, Grey CP, Hardwick
LJ, Horwitz G, Janek J, Johnson LR, Jordan JW, Matsuda S, Mondal S, Neale AR,
Ortiz-Vitoriano N, Temprano I, Vailaya G, Wachsman ED, Wang H-H, Wu Y, Ye S. 2023.
Materials for stable metal–oxygen battery cathodes: general discussion. Faraday
Discussions.'
mla: 'Attard, Gary A., et al. “Materials for Stable Metal–Oxygen Battery Cathodes:
General Discussion.” Faraday Discussions, Royal Society of Chemistry, 2023,
doi:10.1039/d3fd90059b.'
short: G.A. Attard, E.J. Calvo, L.A. Curtiss, D. Dewar, J.H.J. Ellison, X. Gao,
C.P. Grey, L.J. Hardwick, G. Horwitz, J. Janek, L.R. Johnson, J.W. Jordan, S.
Matsuda, S. Mondal, A.R. Neale, N. Ortiz-Vitoriano, I. Temprano, G. Vailaya, E.D.
Wachsman, H.-H. Wang, Y. Wu, S. Ye, Faraday Discussions (2023).
date_created: 2023-12-20T10:49:43Z
date_published: 2023-12-18T00:00:00Z
date_updated: 2023-12-20T11:58:12Z
day: '18'
department:
- _id: StFr
doi: 10.1039/d3fd90059b
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
month: '12'
oa_version: None
publication: Faraday Discussions
publication_identifier:
eissn:
- 1364-5498
issn:
- 1359-6640
publication_status: epub_ahead
publisher: Royal Society of Chemistry
quality_controlled: '1'
status: public
title: 'Materials for stable metal–oxygen battery cathodes: general discussion'
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2023'
...
---
_id: '14776'
abstract:
- lang: eng
text: Soluble chaperones residing in the endoplasmic reticulum (ER) play vitally
important roles in folding and quality control of newly synthesized proteins that
transiently pass through the ER en route to their final destinations. These soluble
residents of the ER are themselves endowed with an ER retrieval signal that enables
the cell to bring the escaped residents back from the Golgi. Here, by using purified
proteins, we showed that Nicotiana tabacum phytaspase, a plant aspartate-specific
protease, introduces two breaks at the C-terminus of the N. tabacum ER resident
calreticulin-3. These cleavages resulted in removal of either a dipeptide or a
hexapeptide from the C-terminus of calreticulin-3 encompassing part or all of
the ER retrieval signal. Consistently, expression of the calreticulin-3 derivative
mimicking the phytaspase cleavage product in Nicotiana benthamiana cells demonstrated
loss of the ER accumulation of the protein. Notably, upon its escape from the
ER, calreticulin-3 was further processed by an unknown protease(s) to generate
the free N-terminal (N) domain of calreticulin-3, which was ultimately secreted
into the apoplast. Our study thus identified a specific proteolytic enzyme capable
of precise detachment of the ER retrieval signal from a plant ER resident protein,
with implications for the further fate of the escaped resident.
acknowledgement: "We thank C.U.T. Hellen for critically reading the manuscript. The
MALDI MS facility and CLSM became available to us in the framework of Moscow State
University Development Programs PNG 5.13 and PNR 5.13.\r\nThis work was funded by
the Russian Science Foundation, grant numbers 19-14-00010 and 22-14-00071."
article_number: '16527'
article_processing_charge: Yes
article_type: original
author:
- first_name: Anastasiia
full_name: Teplova, Anastasiia
id: e3736151-106c-11ec-b916-c2558e2762c6
last_name: Teplova
- first_name: Artemii A.
full_name: Pigidanov, Artemii A.
last_name: Pigidanov
- first_name: Marina V.
full_name: Serebryakova, Marina V.
last_name: Serebryakova
- first_name: Sergei A.
full_name: Golyshev, Sergei A.
last_name: Golyshev
- first_name: Raisa A.
full_name: Galiullina, Raisa A.
last_name: Galiullina
- first_name: Nina V.
full_name: Chichkova, Nina V.
last_name: Chichkova
- first_name: Andrey B.
full_name: Vartapetian, Andrey B.
last_name: Vartapetian
citation:
ama: Teplova A, Pigidanov AA, Serebryakova MV, et al. Phytaspase Is capable of detaching
the endoplasmic reticulum retrieval signal from tobacco calreticulin-3. International
Journal of Molecular Sciences. 2023;24(22). doi:10.3390/ijms242216527
apa: Teplova, A., Pigidanov, A. A., Serebryakova, M. V., Golyshev, S. A., Galiullina,
R. A., Chichkova, N. V., & Vartapetian, A. B. (2023). Phytaspase Is capable
of detaching the endoplasmic reticulum retrieval signal from tobacco calreticulin-3.
International Journal of Molecular Sciences. MDPI. https://doi.org/10.3390/ijms242216527
chicago: Teplova, Anastasiia, Artemii A. Pigidanov, Marina V. Serebryakova, Sergei
A. Golyshev, Raisa A. Galiullina, Nina V. Chichkova, and Andrey B. Vartapetian.
“Phytaspase Is Capable of Detaching the Endoplasmic Reticulum Retrieval Signal
from Tobacco Calreticulin-3.” International Journal of Molecular Sciences.
MDPI, 2023. https://doi.org/10.3390/ijms242216527.
ieee: A. Teplova et al., “Phytaspase Is capable of detaching the endoplasmic
reticulum retrieval signal from tobacco calreticulin-3,” International Journal
of Molecular Sciences, vol. 24, no. 22. MDPI, 2023.
ista: Teplova A, Pigidanov AA, Serebryakova MV, Golyshev SA, Galiullina RA, Chichkova
NV, Vartapetian AB. 2023. Phytaspase Is capable of detaching the endoplasmic reticulum
retrieval signal from tobacco calreticulin-3. International Journal of Molecular
Sciences. 24(22), 16527.
mla: Teplova, Anastasiia, et al. “Phytaspase Is Capable of Detaching the Endoplasmic
Reticulum Retrieval Signal from Tobacco Calreticulin-3.” International Journal
of Molecular Sciences, vol. 24, no. 22, 16527, MDPI, 2023, doi:10.3390/ijms242216527.
short: A. Teplova, A.A. Pigidanov, M.V. Serebryakova, S.A. Golyshev, R.A. Galiullina,
N.V. Chichkova, A.B. Vartapetian, International Journal of Molecular Sciences
24 (2023).
date_created: 2024-01-10T09:24:35Z
date_published: 2023-11-01T00:00:00Z
date_updated: 2024-01-10T13:41:10Z
day: '01'
ddc:
- '580'
department:
- _id: JiFr
doi: 10.3390/ijms242216527
external_id:
isi:
- '001113792600001'
pmid:
- '38003717'
file:
- access_level: open_access
checksum: 4df7d206ba022b7f54eff1f0aec1659a
content_type: application/pdf
creator: dernst
date_created: 2024-01-10T13:39:42Z
date_updated: 2024-01-10T13:39:42Z
file_id: '14791'
file_name: 2023_IJMS_Teplova.pdf
file_size: 2637784
relation: main_file
success: 1
file_date_updated: 2024-01-10T13:39:42Z
has_accepted_license: '1'
intvolume: ' 24'
isi: 1
issue: '22'
keyword:
- Inorganic Chemistry
- Organic Chemistry
- Physical and Theoretical Chemistry
- Computer Science Applications
- Spectroscopy
- Molecular Biology
- General Medicine
- Catalysis
language:
- iso: eng
month: '11'
oa: 1
oa_version: Published Version
pmid: 1
publication: International Journal of Molecular Sciences
publication_identifier:
issn:
- 1422-0067
publication_status: published
publisher: MDPI
quality_controlled: '1'
status: public
title: Phytaspase Is capable of detaching the endoplasmic reticulum retrieval signal
from tobacco calreticulin-3
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: 24
year: '2023'
...
---
_id: '14831'
abstract:
- lang: eng
text: Catalysis, the acceleration of product formation by a substance that is left
unchanged, typically results from multiple elementary processes, including diffusion
of the reactants toward the catalyst, chemical steps, and release of the products.
While efforts to design catalysts are often focused on accelerating the chemical
reaction on the catalyst, catalysis is a global property of the catalytic cycle
that involves all processes. These are controlled by both intrinsic parameters
such as the composition and shape of the catalyst and extrinsic parameters such
as the concentration of the chemical species at play. We examine here the conditions
that catalysis imposes on the different steps of a reaction cycle and the respective
role of intrinsic and extrinsic parameters of the system on the emergence of catalysis
by using an approach based on first-passage times. We illustrate this approach
for various decompositions of a catalytic cycle into elementary steps, including
non-Markovian decompositions, which are useful when the presence and nature of
intermediate states are a priori unknown. Our examples cover different types of
reactions and clarify the constraints on elementary steps and the impact of species
concentrations on catalysis.
acknowledgement: We acknowledge funding from ANR-22-CE06-0037-02. This work has received
funding from the European Unions Horizon 2020 research and innovation program under
the Marie Sklodowska-Curie grant agreement No. 754387.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Yann
full_name: Sakref, Yann
last_name: Sakref
- first_name: Maitane
full_name: Muñoz Basagoiti, Maitane
id: 1a8a7950-82cd-11ed-bd4f-9624c913a607
last_name: Muñoz Basagoiti
orcid: 0000-0003-1483-1457
- first_name: Zorana
full_name: Zeravcic, Zorana
last_name: Zeravcic
- first_name: Olivier
full_name: Rivoire, Olivier
last_name: Rivoire
citation:
ama: Sakref Y, Muñoz Basagoiti M, Zeravcic Z, Rivoire O. On kinetic constraints
that catalysis imposes on elementary processes. The Journal of Physical Chemistry
B. 2023;127(51):10950-10959. doi:10.1021/acs.jpcb.3c04627
apa: Sakref, Y., Muñoz Basagoiti, M., Zeravcic, Z., & Rivoire, O. (2023). On
kinetic constraints that catalysis imposes on elementary processes. The Journal
of Physical Chemistry B. American Chemical Society. https://doi.org/10.1021/acs.jpcb.3c04627
chicago: Sakref, Yann, Maitane Muñoz Basagoiti, Zorana Zeravcic, and Olivier Rivoire.
“On Kinetic Constraints That Catalysis Imposes on Elementary Processes.” The
Journal of Physical Chemistry B. American Chemical Society, 2023. https://doi.org/10.1021/acs.jpcb.3c04627.
ieee: Y. Sakref, M. Muñoz Basagoiti, Z. Zeravcic, and O. Rivoire, “On kinetic constraints
that catalysis imposes on elementary processes,” The Journal of Physical Chemistry
B, vol. 127, no. 51. American Chemical Society, pp. 10950–10959, 2023.
ista: Sakref Y, Muñoz Basagoiti M, Zeravcic Z, Rivoire O. 2023. On kinetic constraints
that catalysis imposes on elementary processes. The Journal of Physical Chemistry
B. 127(51), 10950–10959.
mla: Sakref, Yann, et al. “On Kinetic Constraints That Catalysis Imposes on Elementary
Processes.” The Journal of Physical Chemistry B, vol. 127, no. 51, American
Chemical Society, 2023, pp. 10950–59, doi:10.1021/acs.jpcb.3c04627.
short: Y. Sakref, M. Muñoz Basagoiti, Z. Zeravcic, O. Rivoire, The Journal of Physical
Chemistry B 127 (2023) 10950–10959.
date_created: 2024-01-18T07:47:11Z
date_published: 2023-12-13T00:00:00Z
date_updated: 2024-01-23T07:58:27Z
day: '13'
department:
- _id: AnSa
doi: 10.1021/acs.jpcb.3c04627
external_id:
arxiv:
- '2312.15940'
isi:
- '001134068000001'
intvolume: ' 127'
isi: 1
issue: '51'
keyword:
- Materials Chemistry
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2312.15940
month: '12'
oa: 1
oa_version: Preprint
page: 10950-10959
publication: The Journal of Physical Chemistry B
publication_identifier:
eissn:
- 1520-5207
issn:
- 1520-6106
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
status: public
title: On kinetic constraints that catalysis imposes on elementary processes
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 127
year: '2023'
...
---
_id: '13251'
abstract:
- lang: eng
text: A rotating organic cation and a dynamically disordered soft inorganic cage
are the hallmark features of organic-inorganic lead-halide perovskites. Understanding
the interplay between these two subsystems is a challenging problem, but it is
this coupling that is widely conjectured to be responsible for the unique behavior
of photocarriers in these materials. In this work, we use the fact that the polarizability
of the organic cation strongly depends on the ambient electrostatic environment
to put the molecule forward as a sensitive probe of the local crystal fields inside
the lattice cell. We measure the average polarizability of the C/N–H bond stretching
mode by means of infrared spectroscopy, which allows us to deduce the character
of the motion of the cation molecule, find the magnitude of the local crystal
field, and place an estimate on the strength of the hydrogen bond between the
hydrogen and halide atoms. Our results pave the way for understanding electric
fields in lead-halide perovskites using infrared bond spectroscopy.
acknowledgement: "We thank Bingqing Cheng and Hong-Zhou Ye for valuable discussions;
Y.W.’s work at IST Austria was supported through ISTernship summer internship program
funded by OeADGmbH; D.L. and Z.A. acknowledge support by IST Austria (ISTA); M.L.
acknowledges support by the European Research Council (ERC) Starting Grant No. 801770
(ANGULON).\r\nA.A.Z. and O.M.B. acknowledge support by KAUST."
article_processing_charge: Yes (via OA deal)
article_type: original
arxiv: 1
author:
- first_name: Yujing
full_name: Wei, Yujing
id: 0c5ff007-2600-11ee-b896-98bd8d663294
last_name: Wei
orcid: 0000-0001-8913-9719
- first_name: Artem
full_name: Volosniev, Artem
id: 37D278BC-F248-11E8-B48F-1D18A9856A87
last_name: Volosniev
orcid: 0000-0003-0393-5525
- first_name: Dusan
full_name: Lorenc, Dusan
id: 40D8A3E6-F248-11E8-B48F-1D18A9856A87
last_name: Lorenc
- first_name: Ayan A.
full_name: Zhumekenov, Ayan A.
last_name: Zhumekenov
- first_name: Osman M.
full_name: Bakr, Osman M.
last_name: Bakr
- first_name: Mikhail
full_name: Lemeshko, Mikhail
id: 37CB05FA-F248-11E8-B48F-1D18A9856A87
last_name: Lemeshko
orcid: 0000-0002-6990-7802
- first_name: Zhanybek
full_name: Alpichshev, Zhanybek
id: 45E67A2A-F248-11E8-B48F-1D18A9856A87
last_name: Alpichshev
orcid: 0000-0002-7183-5203
citation:
ama: Wei Y, Volosniev A, Lorenc D, et al. Bond polarizability as a probe of local
crystal fields in hybrid lead-halide perovskites. The Journal of Physical Chemistry
Letters. 2023;14(27):6309-6314. doi:10.1021/acs.jpclett.3c01158
apa: Wei, Y., Volosniev, A., Lorenc, D., Zhumekenov, A. A., Bakr, O. M., Lemeshko,
M., & Alpichshev, Z. (2023). Bond polarizability as a probe of local crystal
fields in hybrid lead-halide perovskites. The Journal of Physical Chemistry
Letters. American Chemical Society. https://doi.org/10.1021/acs.jpclett.3c01158
chicago: Wei, Yujing, Artem Volosniev, Dusan Lorenc, Ayan A. Zhumekenov, Osman M.
Bakr, Mikhail Lemeshko, and Zhanybek Alpichshev. “Bond Polarizability as a Probe
of Local Crystal Fields in Hybrid Lead-Halide Perovskites.” The Journal of
Physical Chemistry Letters. American Chemical Society, 2023. https://doi.org/10.1021/acs.jpclett.3c01158.
ieee: Y. Wei et al., “Bond polarizability as a probe of local crystal fields
in hybrid lead-halide perovskites,” The Journal of Physical Chemistry Letters,
vol. 14, no. 27. American Chemical Society, pp. 6309–6314, 2023.
ista: Wei Y, Volosniev A, Lorenc D, Zhumekenov AA, Bakr OM, Lemeshko M, Alpichshev
Z. 2023. Bond polarizability as a probe of local crystal fields in hybrid lead-halide
perovskites. The Journal of Physical Chemistry Letters. 14(27), 6309–6314.
mla: Wei, Yujing, et al. “Bond Polarizability as a Probe of Local Crystal Fields
in Hybrid Lead-Halide Perovskites.” The Journal of Physical Chemistry Letters,
vol. 14, no. 27, American Chemical Society, 2023, pp. 6309–14, doi:10.1021/acs.jpclett.3c01158.
short: Y. Wei, A. Volosniev, D. Lorenc, A.A. Zhumekenov, O.M. Bakr, M. Lemeshko,
Z. Alpichshev, The Journal of Physical Chemistry Letters 14 (2023) 6309–6314.
date_created: 2023-07-18T11:13:17Z
date_published: 2023-07-05T00:00:00Z
date_updated: 2023-07-19T06:59:19Z
day: '05'
ddc:
- '530'
department:
- _id: MiLe
- _id: ZhAl
doi: 10.1021/acs.jpclett.3c01158
ec_funded: 1
external_id:
arxiv:
- '2304.14198'
isi:
- '001022811500001'
file:
- access_level: open_access
checksum: c0c040063f06a51b9c463adc504f1a23
content_type: application/pdf
creator: dernst
date_created: 2023-07-19T06:55:39Z
date_updated: 2023-07-19T06:55:39Z
file_id: '13253'
file_name: 2023_JourPhysChemistry_Wei.pdf
file_size: 2121252
relation: main_file
success: 1
file_date_updated: 2023-07-19T06:55:39Z
has_accepted_license: '1'
intvolume: ' 14'
isi: 1
issue: '27'
keyword:
- General Materials Science
- Physical and Theoretical Chemistry
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
page: 6309-6314
project:
- _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 Physical Chemistry Letters
publication_identifier:
eissn:
- 1948-7185
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
status: public
title: Bond polarizability as a probe of local crystal fields in hybrid lead-halide
perovskites
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: 14
year: '2023'
...
---
_id: '12921'
abstract:
- lang: eng
text: Visible-light photocatalysis provides numerous useful methodologies for synthetic
organic chemistry. However, the mechanisms of these reactions are often not fully
understood. Common mechanistic experiments mainly aim to characterize excited
state properties of photocatalysts and their interaction with other species. Recently,
in situ reaction monitoring using dedicated techniques was shown to be well-suited
for the identification of intermediates and to obtain kinetic insights, thereby
providing more holistic pictures of the reactions of interest. This minireview
surveys these technologies and discusses selected examples where reaction monitoring
was used to elucidate the mechanism of photocatalytic reactions.
article_number: e202201583
article_processing_charge: No
article_type: original
author:
- first_name: Amiera
full_name: Madani, Amiera
last_name: Madani
- first_name: Bartholomäus
full_name: Pieber, Bartholomäus
id: 93e5e5b2-0da6-11ed-8a41-af589a024726
last_name: Pieber
orcid: 0000-0001-8689-388X
citation:
ama: Madani A, Pieber B. In situ reaction monitoring in photocatalytic organic synthesis.
ChemCatChem. 2023;15(7). doi:10.1002/cctc.202201583
apa: Madani, A., & Pieber, B. (2023). In situ reaction monitoring in photocatalytic
organic synthesis. ChemCatChem. Wiley. https://doi.org/10.1002/cctc.202201583
chicago: Madani, Amiera, and Bartholomäus Pieber. “In Situ Reaction Monitoring in
Photocatalytic Organic Synthesis.” ChemCatChem. Wiley, 2023. https://doi.org/10.1002/cctc.202201583.
ieee: A. Madani and B. Pieber, “In situ reaction monitoring in photocatalytic organic
synthesis,” ChemCatChem, vol. 15, no. 7. Wiley, 2023.
ista: Madani A, Pieber B. 2023. In situ reaction monitoring in photocatalytic organic
synthesis. ChemCatChem. 15(7), e202201583.
mla: Madani, Amiera, and Bartholomäus Pieber. “In Situ Reaction Monitoring in Photocatalytic
Organic Synthesis.” ChemCatChem, vol. 15, no. 7, e202201583, Wiley, 2023,
doi:10.1002/cctc.202201583.
short: A. Madani, B. Pieber, ChemCatChem 15 (2023).
date_created: 2023-05-08T08:25:55Z
date_published: 2023-04-06T00:00:00Z
date_updated: 2023-05-15T08:35:48Z
day: '06'
doi: 10.1002/cctc.202201583
extern: '1'
intvolume: ' 15'
issue: '7'
keyword:
- Inorganic Chemistry
- Organic Chemistry
- Physical and Theoretical Chemistry
- Catalysis
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1002/cctc.202201583
month: '04'
oa: 1
oa_version: Published Version
publication: ChemCatChem
publication_identifier:
eissn:
- 1867-3899
issn:
- 1867-3880
publication_status: published
publisher: Wiley
quality_controlled: '1'
scopus_import: '1'
status: public
title: In situ reaction monitoring in photocatalytic organic synthesis
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 15
year: '2023'
...
---
_id: '13044'
abstract:
- lang: eng
text: Singlet oxygen (1O2) formation is now recognised as a key aspect of non-aqueous
oxygen redox chemistry. For identifying 1O2, chemical trapping via 9,10-dimethylanthracene
(DMA) to form the endoperoxide (DMA-O2) has become the mainstay method due to
its sensitivity, selectivity, and ease of use. While DMA has been shown to be
selective for 1O2, rather than forming DMA-O2 with a wide variety of potentially
reactive O-containing species, false positives might hypothetically be obtained
in the presence of previously overlooked species. Here, we first give unequivocal
direct spectroscopic proof by the 1O2-specific near infrared (NIR) emission at
1270 nm for the previously proposed 1O2 formation pathways, which centre around
superoxide disproportionation. We then show that peroxocarbonates, common intermediates
in metal-O2 and metal carbonate electrochemistry, do not produce false-positive
DMA-O2. Moreover, we identify a previously unreported 1O2-forming pathway through
the reaction of CO2 with superoxide. Overall, we give unequivocal proof for 1O2
formation in non-aqueous oxygen redox and show that chemical trapping with DMA
is a reliable method to assess 1O2 formation.
article_processing_charge: No
article_type: original
author:
- first_name: Soumyadip
full_name: Mondal, Soumyadip
id: d25d21ef-dc8d-11ea-abe3-ec4576307f48
last_name: Mondal
- first_name: Rajesh B
full_name: Jethwa, Rajesh B
id: 4cc538d5-803f-11ed-ab7e-8139573aad8f
last_name: Jethwa
orcid: 0000-0002-0404-4356
- first_name: Bhargavi
full_name: Pant, Bhargavi
id: 50c64d4d-eb97-11eb-a6c2-d33e5e14f112
last_name: Pant
- first_name: Robert
full_name: Hauschild, Robert
id: 4E01D6B4-F248-11E8-B48F-1D18A9856A87
last_name: Hauschild
orcid: 0000-0001-9843-3522
- first_name: Stefan Alexander
full_name: Freunberger, Stefan Alexander
id: A8CA28E6-CE23-11E9-AD2D-EC27E6697425
last_name: Freunberger
orcid: 0000-0003-2902-5319
citation:
ama: 'Mondal S, Jethwa RB, Pant B, Hauschild R, Freunberger SA. Singlet oxygen in
non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways
and reliability of chemical probes. Faraday Discussions. 2023. doi:10.1039/d3fd00088e'
apa: 'Mondal, S., Jethwa, R. B., Pant, B., Hauschild, R., & Freunberger, S.
A. (2023). Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence
for formation pathways and reliability of chemical probes. Faraday Discussions.
Royal Society of Chemistry. https://doi.org/10.1039/d3fd00088e'
chicago: 'Mondal, Soumyadip, Rajesh B Jethwa, Bhargavi Pant, Robert Hauschild, and
Stefan Alexander Freunberger. “Singlet Oxygen in Non-Aqueous Oxygen Redox: Direct
Spectroscopic Evidence for Formation Pathways and Reliability of Chemical Probes.”
Faraday Discussions. Royal Society of Chemistry, 2023. https://doi.org/10.1039/d3fd00088e.'
ieee: 'S. Mondal, R. B. Jethwa, B. Pant, R. Hauschild, and S. A. Freunberger, “Singlet
oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence for formation
pathways and reliability of chemical probes,” Faraday Discussions. Royal
Society of Chemistry, 2023.'
ista: 'Mondal S, Jethwa RB, Pant B, Hauschild R, Freunberger SA. 2023. Singlet oxygen
in non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways
and reliability of chemical probes. Faraday Discussions.'
mla: 'Mondal, Soumyadip, et al. “Singlet Oxygen in Non-Aqueous Oxygen Redox: Direct
Spectroscopic Evidence for Formation Pathways and Reliability of Chemical Probes.”
Faraday Discussions, Royal Society of Chemistry, 2023, doi:10.1039/d3fd00088e.'
short: S. Mondal, R.B. Jethwa, B. Pant, R. Hauschild, S.A. Freunberger, Faraday
Discussions (2023).
date_created: 2023-05-22T06:53:34Z
date_published: 2023-05-17T00:00:00Z
date_updated: 2023-12-13T11:19:07Z
day: '17'
department:
- _id: StFr
- _id: Bio
doi: 10.1039/d3fd00088e
external_id:
isi:
- '001070423500001'
isi: 1
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
license: https://creativecommons.org/licenses/by-nc/4.0/
main_file_link:
- open_access: '1'
url: https://doi.org/10.1039/d3fd00088e
month: '05'
oa: 1
oa_version: Published Version
publication: Faraday Discussions
publication_identifier:
eissn:
- 1364-5498
issn:
- 1359-6640
publication_status: epub_ahead
publisher: Royal Society of Chemistry
quality_controlled: '1'
status: public
title: 'Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence
for formation pathways and reliability of chemical probes'
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: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2023'
...
---
_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).
date_created: 2022-05-22T17:04:48Z
date_published: 2022-05-16T00:00:00Z
date_updated: 2023-09-05T11:59:00Z
day: '16'
ddc:
- '540'
department:
- _id: AnSa
doi: 10.1063/5.0087769
ec_funded: 1
external_id:
isi:
- '000797236000004'
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
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'
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: c635000d-4b10-11ee-a964-aac5a93f6ac1
volume: 156
year: '2022'
...
---
_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).
date_created: 2023-01-16T09:56:20Z
date_published: 2022-09-30T00:00:00Z
date_updated: 2023-08-04T09:43:11Z
day: '30'
ddc:
- '530'
- '540'
department:
- _id: BiCh
doi: 10.1063/5.0107059
external_id:
isi:
- '000862856000003'
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
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: 4359f0d1-fa6c-11eb-b949-802e58b17ae8
volume: 157
year: '2022'
...
---
_id: '12938'
abstract:
- lang: eng
text: In this work, a feed-forward artificial neural network (FF-ANN) design capable
of locating eigensolutions to Schrödinger's equation via self-supervised learning
is outlined. Based on the input potential determining the nature of the quantum
problem, the presented FF-ANN strategy identifies valid solutions solely by minimizing
Schrödinger's equation encoded in a suitably designed global loss function. In
addition to benchmark calculations of prototype systems with known analytical
solutions, the outlined methodology was also applied to experimentally accessible
quantum systems, such as the vibrational states of molecular hydrogen H2 and its
isotopologues HD and D2 as well as the torsional tunnel splitting in the phenol
molecule. It is shown that in conjunction with the use of SIREN activation functions
a high accuracy in the energy eigenvalues and wavefunctions is achieved without
the requirement to adjust the implementation to the vastly different range of
input potentials, thereby even considering problems under periodic boundary conditions.
article_processing_charge: No
article_type: original
author:
- first_name: Jakob
full_name: Gamper, Jakob
last_name: Gamper
- first_name: Florian
full_name: Kluibenschedl, Florian
id: 7499e70e-eb2c-11ec-b98b-f925648bc9d9
last_name: Kluibenschedl
- first_name: Alexander K. H.
full_name: Weiss, Alexander K. H.
last_name: Weiss
- first_name: Thomas S.
full_name: Hofer, Thomas S.
last_name: Hofer
citation:
ama: Gamper J, Kluibenschedl F, Weiss AKH, Hofer TS. From vibrational spectroscopy
and quantum tunnelling to periodic band structures – a self-supervised, all-purpose
neural network approach to general quantum problems. Physical Chemistry Chemical
Physics. 2022;24(41):25191-25202. doi:10.1039/d2cp03921d
apa: Gamper, J., Kluibenschedl, F., Weiss, A. K. H., & Hofer, T. S. (2022).
From vibrational spectroscopy and quantum tunnelling to periodic band structures
– a self-supervised, all-purpose neural network approach to general quantum problems.
Physical Chemistry Chemical Physics. Royal Society of Chemistry. https://doi.org/10.1039/d2cp03921d
chicago: Gamper, Jakob, Florian Kluibenschedl, Alexander K. H. Weiss, and Thomas
S. Hofer. “From Vibrational Spectroscopy and Quantum Tunnelling to Periodic Band
Structures – a Self-Supervised, All-Purpose Neural Network Approach to General
Quantum Problems.” Physical Chemistry Chemical Physics. Royal Society of
Chemistry, 2022. https://doi.org/10.1039/d2cp03921d.
ieee: J. Gamper, F. Kluibenschedl, A. K. H. Weiss, and T. S. Hofer, “From vibrational
spectroscopy and quantum tunnelling to periodic band structures – a self-supervised,
all-purpose neural network approach to general quantum problems,” Physical
Chemistry Chemical Physics, vol. 24, no. 41. Royal Society of Chemistry, pp.
25191–25202, 2022.
ista: Gamper J, Kluibenschedl F, Weiss AKH, Hofer TS. 2022. From vibrational spectroscopy
and quantum tunnelling to periodic band structures – a self-supervised, all-purpose
neural network approach to general quantum problems. Physical Chemistry Chemical
Physics. 24(41), 25191–25202.
mla: Gamper, Jakob, et al. “From Vibrational Spectroscopy and Quantum Tunnelling
to Periodic Band Structures – a Self-Supervised, All-Purpose Neural Network Approach
to General Quantum Problems.” Physical Chemistry Chemical Physics, vol.
24, no. 41, Royal Society of Chemistry, 2022, pp. 25191–202, doi:10.1039/d2cp03921d.
short: J. Gamper, F. Kluibenschedl, A.K.H. Weiss, T.S. Hofer, Physical Chemistry
Chemical Physics 24 (2022) 25191–25202.
date_created: 2023-05-10T14:48:46Z
date_published: 2022-10-04T00:00:00Z
date_updated: 2023-05-15T07:54:08Z
day: '04'
doi: 10.1039/d2cp03921d
extern: '1'
external_id:
pmid:
- '36254856'
intvolume: ' 24'
issue: '41'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1039/D2CP03921D
month: '10'
oa: 1
oa_version: Published Version
page: 25191-25202
pmid: 1
publication: Physical Chemistry Chemical Physics
publication_identifier:
issn:
- 1463-9076
- 1463-9084
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
scopus_import: '1'
status: public
title: From vibrational spectroscopy and quantum tunnelling to periodic band structures
– a self-supervised, all-purpose neural network approach to general quantum problems
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 24
year: '2022'
...
---
_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).
date_created: 2020-09-30T10:33:17Z
date_published: 2020-04-27T00:00:00Z
date_updated: 2024-08-07T07:16:53Z
day: '27'
department:
- _id: MiLe
- _id: RoSe
doi: 10.1063/1.5144759
ec_funded: 1
external_id:
arxiv:
- '1912.02658'
isi:
- '000530448300001'
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
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: c635000d-4b10-11ee-a964-aac5a93f6ac1
volume: 152
year: '2020'
...
---
_id: '12939'
abstract:
- lang: eng
text: 'Linear tetrapyrroles, called phyllobilins, are obtained as major catabolites
upon chlorophyll degradation. Primarily, colorless phylloleucobilins featuring
four deconjugated pyrrole units were identified. Their yellow counterparts, phylloxanthobilins,
were discovered more recently. Although the two catabolites differ only by one
double bond, physicochemical properties are very distinct. Moreover, the presence
of the double bond seems to enhance physiologically relevant bioactivities: in
contrast to phylloleucobilin, we identified a potent anti-proliferative activity
for a phylloxanthobilin, and show that this natural product induces apoptotic
cell death and a cell cycle arrest in cancer cells. Interestingly, upon modifying
inactive phylloleucobilin by esterification, an anti-proliferative activity can
be observed that increases with the chain lengths of the alkyl esters. We provide
first evidence for anti-cancer activity of phyllobilins, report a novel plant
source for a phylloxanthobilin, and by using paper spray MS, show that these bioactive
yellow chlorophyll catabolites are more prevalent in Nature than previously assumed.'
article_processing_charge: No
article_type: original
author:
- first_name: Cornelia A.
full_name: Karg, Cornelia A.
last_name: Karg
- first_name: Pengyu
full_name: Wang, Pengyu
last_name: Wang
- first_name: Florian
full_name: Kluibenschedl, Florian
id: 7499e70e-eb2c-11ec-b98b-f925648bc9d9
last_name: Kluibenschedl
- first_name: Thomas
full_name: Müller, Thomas
last_name: Müller
- first_name: Lars
full_name: Allmendinger, Lars
last_name: Allmendinger
- first_name: Angelika M.
full_name: Vollmar, Angelika M.
last_name: Vollmar
- first_name: Simone
full_name: Moser, Simone
last_name: Moser
citation:
ama: Karg CA, Wang P, Kluibenschedl F, et al. Phylloxanthobilins are abundant linear
tetrapyrroles from chlorophyll breakdown with activities against cancer cells.
European Journal of Organic Chemistry. 2020;2020(29):4499-4509. doi:10.1002/ejoc.202000692
apa: Karg, C. A., Wang, P., Kluibenschedl, F., Müller, T., Allmendinger, L., Vollmar,
A. M., & Moser, S. (2020). Phylloxanthobilins are abundant linear tetrapyrroles
from chlorophyll breakdown with activities against cancer cells. European Journal
of Organic Chemistry. Wiley. https://doi.org/10.1002/ejoc.202000692
chicago: Karg, Cornelia A., Pengyu Wang, Florian Kluibenschedl, Thomas Müller, Lars
Allmendinger, Angelika M. Vollmar, and Simone Moser. “Phylloxanthobilins Are Abundant
Linear Tetrapyrroles from Chlorophyll Breakdown with Activities against Cancer
Cells.” European Journal of Organic Chemistry. Wiley, 2020. https://doi.org/10.1002/ejoc.202000692.
ieee: C. A. Karg et al., “Phylloxanthobilins are abundant linear tetrapyrroles
from chlorophyll breakdown with activities against cancer cells,” European
Journal of Organic Chemistry, vol. 2020, no. 29. Wiley, pp. 4499–4509, 2020.
ista: Karg CA, Wang P, Kluibenschedl F, Müller T, Allmendinger L, Vollmar AM, Moser
S. 2020. Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll
breakdown with activities against cancer cells. European Journal of Organic Chemistry.
2020(29), 4499–4509.
mla: Karg, Cornelia A., et al. “Phylloxanthobilins Are Abundant Linear Tetrapyrroles
from Chlorophyll Breakdown with Activities against Cancer Cells.” European
Journal of Organic Chemistry, vol. 2020, no. 29, Wiley, 2020, pp. 4499–509,
doi:10.1002/ejoc.202000692.
short: C.A. Karg, P. Wang, F. Kluibenschedl, T. Müller, L. Allmendinger, A.M. Vollmar,
S. Moser, European Journal of Organic Chemistry 2020 (2020) 4499–4509.
date_created: 2023-05-10T14:49:30Z
date_published: 2020-08-09T00:00:00Z
date_updated: 2023-05-15T07:57:14Z
day: '09'
doi: 10.1002/ejoc.202000692
extern: '1'
intvolume: ' 2020'
issue: '29'
keyword:
- Organic Chemistry
- Physical and Theoretical Chemistry
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1002/ejoc.202000692
month: '08'
oa: 1
oa_version: Published Version
page: 4499-4509
publication: European Journal of Organic Chemistry
publication_identifier:
issn:
- 1434-193X
- 1099-0690
publication_status: published
publisher: Wiley
quality_controlled: '1'
scopus_import: '1'
status: public
title: Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll breakdown
with activities against cancer cells
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 2020
year: '2020'
...
---
_id: '8411'
abstract:
- lang: eng
text: 'Studying protein dynamics on microsecond‐to‐millisecond (μs‐ms) time scales
can provide important insight into protein function. In magic‐angle‐spinning (MAS)
NMR, μs dynamics can be visualized by R1p rotating‐frame relaxation dispersion
experiments in different regimes of radio‐frequency field strengths: at low RF
field strength, isotropic‐chemical‐shift fluctuation leads to “Bloch‐McConnell‐type”
relaxation dispersion, while when the RF field approaches rotary resonance conditions
bond angle fluctuations manifest as increased R1p rate constants (“Near‐Rotary‐Resonance
Relaxation Dispersion”, NERRD). Here we explore the joint analysis of both regimes
to gain comprehensive insight into motion in terms of geometric amplitudes, chemical‐shift
changes, populations and exchange kinetics. We use a numerical simulation procedure
to illustrate these effects and the potential of extracting exchange parameters,
and apply the methodology to the study of a previously described conformational
exchange process in microcrystalline ubiquitin.'
article_processing_charge: No
article_type: original
author:
- first_name: Dominique
full_name: Marion, Dominique
last_name: Marion
- first_name: Diego F.
full_name: Gauto, Diego F.
last_name: Gauto
- first_name: Isabel
full_name: Ayala, Isabel
last_name: Ayala
- first_name: Karine
full_name: Giandoreggio-Barranco, Karine
last_name: Giandoreggio-Barranco
- first_name: Paul
full_name: Schanda, Paul
id: 7B541462-FAF6-11E9-A490-E8DFE5697425
last_name: Schanda
orcid: 0000-0002-9350-7606
citation:
ama: Marion D, Gauto DF, Ayala I, Giandoreggio-Barranco K, Schanda P. Microsecond
protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion
MAS NMR. ChemPhysChem. 2019;20(2):276-284. doi:10.1002/cphc.201800935
apa: Marion, D., Gauto, D. F., Ayala, I., Giandoreggio-Barranco, K., & Schanda,
P. (2019). Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance
R1p relaxation-dispersion MAS NMR. ChemPhysChem. Wiley. https://doi.org/10.1002/cphc.201800935
chicago: Marion, Dominique, Diego F. Gauto, Isabel Ayala, Karine Giandoreggio-Barranco,
and Paul Schanda. “Microsecond Protein Dynamics from Combined Bloch-McConnell
and Near-Rotary-Resonance R1p Relaxation-Dispersion MAS NMR.” ChemPhysChem.
Wiley, 2019. https://doi.org/10.1002/cphc.201800935.
ieee: D. Marion, D. F. Gauto, I. Ayala, K. Giandoreggio-Barranco, and P. Schanda,
“Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance
R1p relaxation-dispersion MAS NMR,” ChemPhysChem, vol. 20, no. 2. Wiley,
pp. 276–284, 2019.
ista: Marion D, Gauto DF, Ayala I, Giandoreggio-Barranco K, Schanda P. 2019. Microsecond
protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion
MAS NMR. ChemPhysChem. 20(2), 276–284.
mla: Marion, Dominique, et al. “Microsecond Protein Dynamics from Combined Bloch-McConnell
and Near-Rotary-Resonance R1p Relaxation-Dispersion MAS NMR.” ChemPhysChem,
vol. 20, no. 2, Wiley, 2019, pp. 276–84, doi:10.1002/cphc.201800935.
short: D. Marion, D.F. Gauto, I. Ayala, K. Giandoreggio-Barranco, P. Schanda, ChemPhysChem
20 (2019) 276–284.
date_created: 2020-09-17T10:29:36Z
date_published: 2019-01-21T00:00:00Z
date_updated: 2021-01-12T08:19:06Z
day: '21'
doi: 10.1002/cphc.201800935
extern: '1'
external_id:
pmid:
- '30444575'
intvolume: ' 20'
issue: '2'
keyword:
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
month: '01'
oa_version: Submitted Version
page: 276-284
pmid: 1
publication: ChemPhysChem
publication_identifier:
issn:
- 1439-4235
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance
R1p relaxation-dispersion MAS NMR
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 20
year: '2019'
...
---
_id: '8412'
abstract:
- lang: eng
text: Microsecond to millisecond timescale backbone dynamics of the amyloid core
residues in Y145Stop human prion protein (PrP) fibrils were investigated by using
15N rotating frame (R1ρ) relaxation dispersion solid‐state nuclear magnetic resonance
spectroscopy over a wide range of spin‐lock fields. Numerical simulations enabled
the experimental relaxation dispersion profiles for most of the fibril core residues
to be modelled by using a two‐state exchange process with a common exchange rate
of 1000 s−1, corresponding to protein backbone motion on the timescale of 1 ms,
and an excited‐state population of 2 %. We also found that the relaxation dispersion
profiles for several amino acids positioned near the edges of the most structured
regions of the amyloid core were better modelled by assuming somewhat higher excited‐state
populations (∼5–15 %) and faster exchange rate constants, corresponding to protein
backbone motions on the timescale of ∼100–300 μs. The slow backbone dynamics of
the core residues were evaluated in the context of the structural model of human
Y145Stop PrP amyloid.
article_processing_charge: No
article_type: original
author:
- first_name: Matthew D.
full_name: Shannon, Matthew D.
last_name: Shannon
- first_name: Theint
full_name: Theint, Theint
last_name: Theint
- first_name: Dwaipayan
full_name: Mukhopadhyay, Dwaipayan
last_name: Mukhopadhyay
- first_name: Krystyna
full_name: Surewicz, Krystyna
last_name: Surewicz
- first_name: Witold K.
full_name: Surewicz, Witold K.
last_name: Surewicz
- first_name: Dominique
full_name: Marion, Dominique
last_name: Marion
- first_name: Paul
full_name: Schanda, Paul
id: 7B541462-FAF6-11E9-A490-E8DFE5697425
last_name: Schanda
orcid: 0000-0002-9350-7606
- first_name: Christopher P.
full_name: Jaroniec, Christopher P.
last_name: Jaroniec
citation:
ama: Shannon MD, Theint T, Mukhopadhyay D, et al. Conformational dynamics in the
core of human Y145Stop prion protein amyloid probed by relaxation dispersion NMR.
ChemPhysChem. 2019;20(2):311-317. doi:10.1002/cphc.201800779
apa: Shannon, M. D., Theint, T., Mukhopadhyay, D., Surewicz, K., Surewicz, W. K.,
Marion, D., … Jaroniec, C. P. (2019). Conformational dynamics in the core of human
Y145Stop prion protein amyloid probed by relaxation dispersion NMR. ChemPhysChem.
Wiley. https://doi.org/10.1002/cphc.201800779
chicago: Shannon, Matthew D., Theint Theint, Dwaipayan Mukhopadhyay, Krystyna Surewicz,
Witold K. Surewicz, Dominique Marion, Paul Schanda, and Christopher P. Jaroniec.
“Conformational Dynamics in the Core of Human Y145Stop Prion Protein Amyloid Probed
by Relaxation Dispersion NMR.” ChemPhysChem. Wiley, 2019. https://doi.org/10.1002/cphc.201800779.
ieee: M. D. Shannon et al., “Conformational dynamics in the core of human
Y145Stop prion protein amyloid probed by relaxation dispersion NMR,” ChemPhysChem,
vol. 20, no. 2. Wiley, pp. 311–317, 2019.
ista: Shannon MD, Theint T, Mukhopadhyay D, Surewicz K, Surewicz WK, Marion D, Schanda
P, Jaroniec CP. 2019. Conformational dynamics in the core of human Y145Stop prion
protein amyloid probed by relaxation dispersion NMR. ChemPhysChem. 20(2), 311–317.
mla: Shannon, Matthew D., et al. “Conformational Dynamics in the Core of Human Y145Stop
Prion Protein Amyloid Probed by Relaxation Dispersion NMR.” ChemPhysChem,
vol. 20, no. 2, Wiley, 2019, pp. 311–17, doi:10.1002/cphc.201800779.
short: M.D. Shannon, T. Theint, D. Mukhopadhyay, K. Surewicz, W.K. Surewicz, D.
Marion, P. Schanda, C.P. Jaroniec, ChemPhysChem 20 (2019) 311–317.
date_created: 2020-09-17T10:29:43Z
date_published: 2019-01-21T00:00:00Z
date_updated: 2021-01-12T08:19:06Z
day: '21'
doi: 10.1002/cphc.201800779
extern: '1'
external_id:
pmid:
- '30276945'
intvolume: ' 20'
issue: '2'
keyword:
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
month: '01'
oa_version: Submitted Version
page: 311-317
pmid: 1
publication: ChemPhysChem
publication_identifier:
issn:
- 1439-4235
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: Conformational dynamics in the core of human Y145Stop prion protein amyloid
probed by relaxation dispersion NMR
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 20
year: '2019'
...
---
_id: '10361'
abstract:
- lang: eng
text: Understanding how normally soluble peptides and proteins aggregate to form
amyloid fibrils is central to many areas of modern biomolecular science, ranging
from the development of functional biomaterials to the design of rational therapeutic
strategies against increasingly prevalent medical conditions such as Alzheimer's
and Parkinson's diseases. As such, there is a great need to develop models to
mechanistically describe how amyloid fibrils are formed from precursor peptides
and proteins. Here we review and discuss how ideas and concepts from chemical
reaction kinetics can help to achieve this objective. In particular, we show how
a combination of theory, experiments, and computer simulations, based on chemical
kinetics, provides a general formalism for uncovering, at the molecular level,
the mechanistic steps that underlie the phenomenon of amyloid fibril formation.
acknowledgement: "We acknowledge support from the Swiss National Science Foundation
(T.C.T.M.); Peterhouse,\r\nCambridge (T.C.T.M.); the Royal Society (A.S.); the Academy
of Medical Sciences (A.S.); the\r\nWellcome Trust (A.S., M.V., C.M.D., T.P.J.K.);
the Cambridge Centre for Misfolding Diseases\r\n(M.V., C.M.D., T.P.J.K.); the Biotechnology
and Biological Sciences Research Council (C.M.D.,\r\nT.P.J.K.); and the Frances
and Augustus Newman Foundation (T.P.J.K.). The research leading\r\nto these results
has received funding from the European Research Council (ERC) under the\r\nEuropean
Union’s Seventh Framework Programme (FP7/2007-2013) through the ERC grant\r\nPhysProt
(337969)."
article_processing_charge: No
article_type: original
author:
- first_name: Thomas C.T.
full_name: Michaels, Thomas C.T.
last_name: Michaels
- first_name: Anđela
full_name: Šarić, Anđela
id: bf63d406-f056-11eb-b41d-f263a6566d8b
last_name: Šarić
orcid: 0000-0002-7854-2139
- first_name: Johnny
full_name: Habchi, Johnny
last_name: Habchi
- first_name: Sean
full_name: Chia, Sean
last_name: Chia
- first_name: Georg
full_name: Meisl, Georg
last_name: Meisl
- first_name: Michele
full_name: Vendruscolo, Michele
last_name: Vendruscolo
- first_name: Christopher M.
full_name: Dobson, Christopher M.
last_name: Dobson
- first_name: Tuomas P.J.
full_name: Knowles, Tuomas P.J.
last_name: Knowles
citation:
ama: Michaels TCT, Šarić A, Habchi J, et al. Chemical kinetics for bridging molecular
mechanisms and macroscopic measurements of amyloid fibril formation. Annual
Review of Physical Chemistry. 2018;69(1):273-298. doi:10.1146/annurev-physchem-050317-021322
apa: Michaels, T. C. T., Šarić, A., Habchi, J., Chia, S., Meisl, G., Vendruscolo,
M., … Knowles, T. P. J. (2018). Chemical kinetics for bridging molecular mechanisms
and macroscopic measurements of amyloid fibril formation. Annual Review of
Physical Chemistry. Annual Reviews. https://doi.org/10.1146/annurev-physchem-050317-021322
chicago: Michaels, Thomas C.T., Anđela Šarić, Johnny Habchi, Sean Chia, Georg Meisl,
Michele Vendruscolo, Christopher M. Dobson, and Tuomas P.J. Knowles. “Chemical
Kinetics for Bridging Molecular Mechanisms and Macroscopic Measurements of Amyloid
Fibril Formation.” Annual Review of Physical Chemistry. Annual Reviews,
2018. https://doi.org/10.1146/annurev-physchem-050317-021322.
ieee: T. C. T. Michaels et al., “Chemical kinetics for bridging molecular
mechanisms and macroscopic measurements of amyloid fibril formation,” Annual
Review of Physical Chemistry, vol. 69, no. 1. Annual Reviews, pp. 273–298,
2018.
ista: Michaels TCT, Šarić A, Habchi J, Chia S, Meisl G, Vendruscolo M, Dobson CM,
Knowles TPJ. 2018. Chemical kinetics for bridging molecular mechanisms and macroscopic
measurements of amyloid fibril formation. Annual Review of Physical Chemistry.
69(1), 273–298.
mla: Michaels, Thomas C. T., et al. “Chemical Kinetics for Bridging Molecular Mechanisms
and Macroscopic Measurements of Amyloid Fibril Formation.” Annual Review of
Physical Chemistry, vol. 69, no. 1, Annual Reviews, 2018, pp. 273–98, doi:10.1146/annurev-physchem-050317-021322.
short: T.C.T. Michaels, A. Šarić, J. Habchi, S. Chia, G. Meisl, M. Vendruscolo,
C.M. Dobson, T.P.J. Knowles, Annual Review of Physical Chemistry 69 (2018) 273–298.
date_created: 2021-11-26T12:52:12Z
date_published: 2018-02-28T00:00:00Z
date_updated: 2021-11-26T15:58:19Z
day: '28'
doi: 10.1146/annurev-physchem-050317-021322
extern: '1'
external_id:
pmid:
- '29490200'
intvolume: ' 69'
issue: '1'
keyword:
- physical and theoretical chemistry
language:
- iso: eng
month: '02'
oa_version: None
page: 273-298
pmid: 1
publication: Annual Review of Physical Chemistry
publication_identifier:
eissn:
- 1545-1593
issn:
- 0066-426X
publication_status: published
publisher: Annual Reviews
quality_controlled: '1'
scopus_import: '1'
status: public
title: Chemical kinetics for bridging molecular mechanisms and macroscopic measurements
of amyloid fibril formation
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 69
year: '2018'
...
---
_id: '8446'
abstract:
- lang: eng
text: Solid‐state NMR spectroscopy can provide insight into protein structure and
dynamics at the atomic level without inherent protein size limitations. However,
a major hurdle to studying large proteins by solid‐state NMR spectroscopy is related
to spectral complexity and resonance overlap, which increase with molecular weight
and severely hamper the assignment process. Here the use of two sets of experiments
is shown to expand the tool kit of 1H‐detected assignment approaches, which correlate
a given amide pair either to the two adjacent CO–CA pairs (4D hCOCANH/hCOCAcoNH),
or to the amide 1H of the neighboring residue (3D HcocaNH/HcacoNH, which can be
extended to 5D). The experiments are based on efficient coherence transfers between
backbone atoms using INEPT transfers between carbons and cross‐polarization for
heteronuclear transfers. The utility of these experiments is exemplified with
application to assemblies of deuterated, fully amide‐protonated proteins from
approximately 20 to 60 kDa monomer, at magic‐angle spinning (MAS) frequencies
from approximately 40 to 55 kHz. These experiments will also be applicable to
protonated proteins at higher MAS frequencies. The resonance assignment of a domain
within the 50.4 kDa bacteriophage T5 tube protein pb6 is reported, and this is
compared to NMR assignments of the isolated domain in solution. This comparison
reveals contacts of this domain to the core of the polymeric tail tube assembly.
article_processing_charge: No
article_type: original
author:
- first_name: Hugo
full_name: Fraga, Hugo
last_name: Fraga
- first_name: Charles‐Adrien
full_name: Arnaud, Charles‐Adrien
last_name: Arnaud
- first_name: Diego F.
full_name: Gauto, Diego F.
last_name: Gauto
- first_name: Maxime
full_name: Audin, Maxime
last_name: Audin
- first_name: Vilius
full_name: Kurauskas, Vilius
last_name: Kurauskas
- first_name: Pavel
full_name: Macek, Pavel
last_name: Macek
- first_name: Carsten
full_name: Krichel, Carsten
last_name: Krichel
- first_name: Jia‐Ying
full_name: Guan, Jia‐Ying
last_name: Guan
- first_name: Jerome
full_name: Boisbouvier, Jerome
last_name: Boisbouvier
- first_name: Remco
full_name: Sprangers, Remco
last_name: Sprangers
- first_name: Cécile
full_name: Breyton, Cécile
last_name: Breyton
- first_name: Paul
full_name: Schanda, Paul
id: 7B541462-FAF6-11E9-A490-E8DFE5697425
last_name: Schanda
orcid: 0000-0002-9350-7606
citation:
ama: Fraga H, Arnaud C, Gauto DF, et al. Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D
correlation experiments for resonance assignment of large proteins. ChemPhysChem.
2017;18(19):2697-2703. doi:10.1002/cphc.201700572
apa: Fraga, H., Arnaud, C., Gauto, D. F., Audin, M., Kurauskas, V., Macek, P., …
Schanda, P. (2017). Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments
for resonance assignment of large proteins. ChemPhysChem. Wiley. https://doi.org/10.1002/cphc.201700572
chicago: Fraga, Hugo, Charles‐Adrien Arnaud, Diego F. Gauto, Maxime Audin, Vilius
Kurauskas, Pavel Macek, Carsten Krichel, et al. “Solid‐state NMR H–N–(C)–H and
H–N–C–C 3D/4D Correlation Experiments for Resonance Assignment of Large Proteins.”
ChemPhysChem. Wiley, 2017. https://doi.org/10.1002/cphc.201700572.
ieee: H. Fraga et al., “Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation
experiments for resonance assignment of large proteins,” ChemPhysChem,
vol. 18, no. 19. Wiley, pp. 2697–2703, 2017.
ista: Fraga H, Arnaud C, Gauto DF, Audin M, Kurauskas V, Macek P, Krichel C, Guan
J, Boisbouvier J, Sprangers R, Breyton C, Schanda P. 2017. Solid‐state NMR H–N–(C)–H
and H–N–C–C 3D/4D correlation experiments for resonance assignment of large proteins.
ChemPhysChem. 18(19), 2697–2703.
mla: Fraga, Hugo, et al. “Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D Correlation
Experiments for Resonance Assignment of Large Proteins.” ChemPhysChem,
vol. 18, no. 19, Wiley, 2017, pp. 2697–703, doi:10.1002/cphc.201700572.
short: H. Fraga, C. Arnaud, D.F. Gauto, M. Audin, V. Kurauskas, P. Macek, C. Krichel,
J. Guan, J. Boisbouvier, R. Sprangers, C. Breyton, P. Schanda, ChemPhysChem 18
(2017) 2697–2703.
date_created: 2020-09-18T10:06:09Z
date_published: 2017-08-09T00:00:00Z
date_updated: 2021-01-12T08:19:19Z
day: '09'
doi: 10.1002/cphc.201700572
extern: '1'
intvolume: ' 18'
issue: '19'
keyword:
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
month: '08'
oa_version: None
page: 2697-2703
publication: ChemPhysChem
publication_identifier:
issn:
- 1439-4235
- 1439-7641
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments for resonance
assignment of large proteins
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 18
year: '2017'
...
---
_id: '13383'
abstract:
- lang: eng
text: Two novel donor–acceptor Stenhouse adducts (DASAs) featuring the catechol
moiety were synthesized and characterized. Both compounds bind strongly to the
surfaces of magnetite nanoparticles. An adrenaline-derived DASA renders the particles
insoluble in all common solvents, likely because of poor solvation of the zwitterionic
isomer generated on the nanoparticle surfaces. Well-soluble nanoparticles were
successfully obtained using dopamine-derived DASA equipped with a long alkyl chain.
Upon its attachment to nanoparticles, this DASA undergoes an irreversible decoloration
reaction owing to the formation of the zwitterionic form. The reaction follows
first-order kinetics and proceeds more rapidly on large nanoparticles. Interestingly,
decoloration can be suppressed in the presence of free DASA molecules in solution
or at high nanoparticle concentrations.
article_processing_charge: No
article_type: original
author:
- first_name: Johannes
full_name: Ahrens, Johannes
last_name: Ahrens
- first_name: Tong
full_name: Bian, Tong
last_name: Bian
- first_name: Tom
full_name: Vexler, Tom
last_name: Vexler
- first_name: Rafal
full_name: Klajn, Rafal
id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b
last_name: Klajn
citation:
ama: Ahrens J, Bian T, Vexler T, Klajn R. Irreversible bleaching of donor-acceptor
stenhouse adducts on the surfaces of magnetite nanoparticles. ChemPhotoChem.
2017;1(5):230-236. doi:10.1002/cptc.201700009
apa: Ahrens, J., Bian, T., Vexler, T., & Klajn, R. (2017). Irreversible bleaching
of donor-acceptor stenhouse adducts on the surfaces of magnetite nanoparticles.
ChemPhotoChem. Wiley. https://doi.org/10.1002/cptc.201700009
chicago: Ahrens, Johannes, Tong Bian, Tom Vexler, and Rafal Klajn. “Irreversible
Bleaching of Donor-Acceptor Stenhouse Adducts on the Surfaces of Magnetite Nanoparticles.”
ChemPhotoChem. Wiley, 2017. https://doi.org/10.1002/cptc.201700009.
ieee: J. Ahrens, T. Bian, T. Vexler, and R. Klajn, “Irreversible bleaching of donor-acceptor
stenhouse adducts on the surfaces of magnetite nanoparticles,” ChemPhotoChem,
vol. 1, no. 5. Wiley, pp. 230–236, 2017.
ista: Ahrens J, Bian T, Vexler T, Klajn R. 2017. Irreversible bleaching of donor-acceptor
stenhouse adducts on the surfaces of magnetite nanoparticles. ChemPhotoChem. 1(5),
230–236.
mla: Ahrens, Johannes, et al. “Irreversible Bleaching of Donor-Acceptor Stenhouse
Adducts on the Surfaces of Magnetite Nanoparticles.” ChemPhotoChem, vol.
1, no. 5, Wiley, 2017, pp. 230–36, doi:10.1002/cptc.201700009.
short: J. Ahrens, T. Bian, T. Vexler, R. Klajn, ChemPhotoChem 1 (2017) 230–236.
date_created: 2023-08-01T09:41:43Z
date_published: 2017-05-01T00:00:00Z
date_updated: 2023-08-07T12:08:05Z
day: '01'
doi: 10.1002/cptc.201700009
extern: '1'
intvolume: ' 1'
issue: '5'
keyword:
- Organic Chemistry
- Physical and Theoretical Chemistry
- Analytical Chemistry
language:
- iso: eng
month: '05'
oa_version: None
page: 230-236
publication: ChemPhotoChem
publication_identifier:
eissn:
- 2367-0932
publication_status: published
publisher: Wiley
quality_controlled: '1'
scopus_import: '1'
status: public
title: Irreversible bleaching of donor-acceptor stenhouse adducts on the surfaces
of magnetite nanoparticles
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 1
year: '2017'
...
---
_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'
...
---
_id: '8453'
abstract:
- lang: eng
text: Transverse relaxation rate measurements in magic-angle spinning solid-state
nuclear magnetic resonance provide information about molecular motions occurring
on nanosecond-to-millisecond (ns–ms) time scales. The measurement of heteronuclear
(13C, 15N) relaxation rate constants in the presence of a spin-lock radiofrequency
field (R1ρ relaxation) provides access to such motions, and an increasing number
of studies involving R1ρ relaxation in proteins have been reported. However, two
factors that influence the observed relaxation rate constants have so far been
neglected, namely, (1) the role of CSA/dipolar cross-correlated relaxation (CCR)
and (2) the impact of fast proton spin flips (i.e., proton spin diffusion and
relaxation). We show that CSA/D CCR in R1ρ experiments is measurable and that
the CCR rate constant depends on ns–ms motions; it can thus provide insight into
dynamics. We find that proton spin diffusion attenuates this CCR due to its decoupling
effect on the doublet components. For measurements of dynamics, the use of R1ρ
rate constants has practical advantages over the use of CCR rates, and this article
reveals factors that have so far been disregarded and which are important for
accurate measurements and interpretation.
article_processing_charge: No
article_type: original
author:
- first_name: Vilius
full_name: Kurauskas, Vilius
last_name: Kurauskas
- first_name: Emmanuelle
full_name: Weber, Emmanuelle
last_name: Weber
- first_name: Audrey
full_name: Hessel, Audrey
last_name: Hessel
- first_name: Isabel
full_name: Ayala, Isabel
last_name: Ayala
- first_name: Dominique
full_name: Marion, Dominique
last_name: Marion
- first_name: Paul
full_name: Schanda, Paul
id: 7B541462-FAF6-11E9-A490-E8DFE5697425
last_name: Schanda
orcid: 0000-0002-9350-7606
citation:
ama: 'Kurauskas V, Weber E, Hessel A, Ayala I, Marion D, Schanda P. Cross-correlated
relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning
R1ρ NMR measurements: Application to protein backbone dynamics measurements. The
Journal of Physical Chemistry B. 2016;120(34):8905-8913. doi:10.1021/acs.jpcb.6b06129'
apa: 'Kurauskas, V., Weber, E., Hessel, A., Ayala, I., Marion, D., & Schanda,
P. (2016). Cross-correlated relaxation of dipolar coupling and chemical-shift
anisotropy in magic-angle spinning R1ρ NMR measurements: Application to protein
backbone dynamics measurements. The Journal of Physical Chemistry B. American
Chemical Society. https://doi.org/10.1021/acs.jpcb.6b06129'
chicago: 'Kurauskas, Vilius, Emmanuelle Weber, Audrey Hessel, Isabel Ayala, Dominique
Marion, and Paul Schanda. “Cross-Correlated Relaxation of Dipolar Coupling and
Chemical-Shift Anisotropy in Magic-Angle Spinning R1ρ NMR Measurements: Application
to Protein Backbone Dynamics Measurements.” The Journal of Physical Chemistry
B. American Chemical Society, 2016. https://doi.org/10.1021/acs.jpcb.6b06129.'
ieee: 'V. Kurauskas, E. Weber, A. Hessel, I. Ayala, D. Marion, and P. Schanda, “Cross-correlated
relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning
R1ρ NMR measurements: Application to protein backbone dynamics measurements,”
The Journal of Physical Chemistry B, vol. 120, no. 34. American Chemical
Society, pp. 8905–8913, 2016.'
ista: 'Kurauskas V, Weber E, Hessel A, Ayala I, Marion D, Schanda P. 2016. Cross-correlated
relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning
R1ρ NMR measurements: Application to protein backbone dynamics measurements. The
Journal of Physical Chemistry B. 120(34), 8905–8913.'
mla: 'Kurauskas, Vilius, et al. “Cross-Correlated Relaxation of Dipolar Coupling
and Chemical-Shift Anisotropy in Magic-Angle Spinning R1ρ NMR Measurements: Application
to Protein Backbone Dynamics Measurements.” The Journal of Physical Chemistry
B, vol. 120, no. 34, American Chemical Society, 2016, pp. 8905–13, doi:10.1021/acs.jpcb.6b06129.'
short: V. Kurauskas, E. Weber, A. Hessel, I. Ayala, D. Marion, P. Schanda, The Journal
of Physical Chemistry B 120 (2016) 8905–8913.
date_created: 2020-09-18T10:07:07Z
date_published: 2016-08-08T00:00:00Z
date_updated: 2021-01-12T08:19:22Z
day: '08'
doi: 10.1021/acs.jpcb.6b06129
extern: '1'
intvolume: ' 120'
issue: '34'
keyword:
- Physical and Theoretical Chemistry
- Materials Chemistry
- Surfaces
- Coatings and Films
language:
- iso: eng
month: '08'
oa_version: None
page: 8905-8913
publication: The Journal of Physical Chemistry B
publication_identifier:
issn:
- 1520-6106
- 1520-5207
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
status: public
title: 'Cross-correlated relaxation of dipolar coupling and chemical-shift anisotropy
in magic-angle spinning R1ρ NMR measurements: Application to protein backbone dynamics
measurements'
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 120
year: '2016'
...