---
OA_type: closed access
_id: '19779'
abstract:
- lang: eng
text: The transverse thermoelectric (Nernst) effect is a powerful probe for studying
the electronic and structural properties of materials. In this study, we employ
transverse thermoelectric measurements to investigate the ferroelectric distortion
in the topological crystalline insulator (TCI) Pb0.60Sn0.40Te, a compound derived
from PbTe and SnTe, known for their exceptional thermoelectric performance and
distinct ferroelectric properties. By leveraging Nernst measurements, we provide
direct evidence of ferroelectric distortion in this TCI, corroborated by Shubnikov–de
Haas quantum oscillations that confirm the presence of two topologically nontrivial
Fermi pockets. Density functional theory calculations show that these pockets
originate from the L and T points in the Brillouin zone of the distorted structure
within the TCI phase. Raman spectroscopy further identifies a structural phase
transition below 50 K, consistent with the quantum oscillation observations. This
observation is further substantiated by temperature-dependent synchrotron X-ray
pair distribution function analysis and transmission electron microscopy, which
confirm the local off-centering of cations at low temperature. These findings
underscore the potential of transverse thermoelectric measurements in unveiling
ferroelectric distortions and their role in modulating topological quantum states,
opening new directions for research into the synergy between ferroelectricity
and topological phases.
acknowledged_ssus:
- _id: EM-Fac
- _id: NanoFab
acknowledgement: P.N. thanks the IISER Bhopal for a fellowship. S.R.C. acknowledges
generous funding support and CIF facility (PXRD) from IISER Bhopal. C.F. acknowledges
the Deutsche Forschungsgemeinschaft (DFG) under SFB1143 (project no. 247310070),
the Würzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum
Matter─ct.qmat (EXC 2147, project no. 390858490) and the QUAST-FOR5249-449872909.
P.L. and D.U. acknowledge support by DFG EXC-2123 QuantumFrontiers–390837967. The
work of M.I. was funded by the European Union NextGenerationEU/PRTR-C17.I1, as well
as by the IKUR Strategy under the collaboration agreement between Ikerbasque Foundation
and DIPC on behalf of the Department of Education of the Basque Government. M.G.V.
and M.I. thank support to the Spanish Ministerio de Ciencia e Innovacion (grant
PID2022-142008NBI00). Y.Z. is supported by the Max Planck Partner lab from Max Planck
Institute Chemical Physics of Solids. We acknowledge Petra III-DESY for the XPDF
measurements and PXRD measurements. This research was supported by the Scientific
Service Units (SSU) of ISTA Austria through resources provided by Electron Microscopy
Facility (EMF) and the Nanofabrication Facility (NNF). ISTA acknowledges the Werner
Siemens Foundation (WSS) for financial support.
article_processing_charge: No
article_type: original
author:
- first_name: Pranav
full_name: Negi, Pranav
last_name: Negi
- first_name: Bin
full_name: He, Bin
last_name: He
- first_name: Denis
full_name: Ukolov, Denis
last_name: Ukolov
- first_name: Sharona
full_name: Horta, Sharona
id: 03a7e858-01b1-11ec-8b71-99ae6c4a05bc
last_name: Horta
- first_name: Krishnendu
full_name: Maji, Krishnendu
id: 76bc9e9f-ba0b-11ee-8184-90edabd17a58
last_name: Maji
- first_name: Ning
full_name: Mao, Ning
last_name: Mao
- first_name: Nikolai
full_name: Peshcherenko, Nikolai
last_name: Peshcherenko
- first_name: Premakumar
full_name: Yanda, Premakumar
last_name: Yanda
- first_name: Mengyu
full_name: Yao, Mengyu
last_name: Yao
- first_name: Moinak
full_name: Dutta, Moinak
last_name: Dutta
- first_name: Iñigo
full_name: Robredo, Iñigo
last_name: Robredo
- first_name: Mikel
full_name: Iraola, Mikel
last_name: Iraola
- first_name: Maia G.
full_name: Vergniory, Maia G.
last_name: Vergniory
- first_name: Peter
full_name: Lemmens, Peter
last_name: Lemmens
- first_name: Yang
full_name: Zhang, Yang
last_name: Zhang
- first_name: Chandra
full_name: Shekhar, Chandra
last_name: Shekhar
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Claudia
full_name: Felser, Claudia
last_name: Felser
- first_name: Subhajit
full_name: Roychowdhury, Subhajit
last_name: Roychowdhury
citation:
ama: Negi P, He B, Ukolov D, et al. Evidence of ferroelectric distortions in topological
crystalline insulators via transverse thermoelectric measurements. Journal
of the American Chemical Society. 2025;147(22):18704-18711. doi:10.1021/jacs.5c01700
apa: Negi, P., He, B., Ukolov, D., Horta, S., Maji, K., Mao, N., … Roychowdhury,
S. (2025). Evidence of ferroelectric distortions in topological crystalline insulators
via transverse thermoelectric measurements. Journal of the American Chemical
Society. American Chemical Society. https://doi.org/10.1021/jacs.5c01700
chicago: Negi, Pranav, Bin He, Denis Ukolov, Sharona Horta, Krishnendu Maji, Ning
Mao, Nikolai Peshcherenko, et al. “Evidence of Ferroelectric Distortions in Topological
Crystalline Insulators via Transverse Thermoelectric Measurements.” Journal
of the American Chemical Society. American Chemical Society, 2025. https://doi.org/10.1021/jacs.5c01700.
ieee: P. Negi et al., “Evidence of ferroelectric distortions in topological
crystalline insulators via transverse thermoelectric measurements,” Journal
of the American Chemical Society, vol. 147, no. 22. American Chemical Society,
pp. 18704–18711, 2025.
ista: Negi P, He B, Ukolov D, Horta S, Maji K, Mao N, Peshcherenko N, Yanda P, Yao
M, Dutta M, Robredo I, Iraola M, Vergniory MG, Lemmens P, Zhang Y, Shekhar C,
Ibáñez M, Felser C, Roychowdhury S. 2025. Evidence of ferroelectric distortions
in topological crystalline insulators via transverse thermoelectric measurements.
Journal of the American Chemical Society. 147(22), 18704–18711.
mla: Negi, Pranav, et al. “Evidence of Ferroelectric Distortions in Topological
Crystalline Insulators via Transverse Thermoelectric Measurements.” Journal
of the American Chemical Society, vol. 147, no. 22, American Chemical Society,
2025, pp. 18704–11, doi:10.1021/jacs.5c01700.
short: P. Negi, B. He, D. Ukolov, S. Horta, K. Maji, N. Mao, N. Peshcherenko, P.
Yanda, M. Yao, M. Dutta, I. Robredo, M. Iraola, M.G. Vergniory, P. Lemmens, Y.
Zhang, C. Shekhar, M. Ibáñez, C. Felser, S. Roychowdhury, Journal of the American
Chemical Society 147 (2025) 18704–18711.
date_created: 2025-06-03T07:30:22Z
date_published: 2025-05-22T00:00:00Z
date_updated: 2025-12-30T08:32:19Z
day: '22'
department:
- _id: MaIb
doi: 10.1021/jacs.5c01700
external_id:
isi:
- '001493301300001'
pmid:
- '40402919'
intvolume: ' 147'
isi: 1
issue: '22'
language:
- iso: eng
month: '05'
oa_version: None
page: 18704-18711
pmid: 1
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Evidence of ferroelectric distortions in topological crystalline insulators
via transverse thermoelectric measurements
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 147
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20010'
abstract:
- lang: eng
text: Chirality-induced spin selectivity (CISS), which refers to the ability of
chiral molecules to preferentially select spins during electron transfer, has
attracted great attention during the past two decades. However, the theoretical
and experimental understanding of the CISS effect remains preliminary. In this
study, we demonstrate that there is no distinguishable CISS effect in the case
of coherent electron transport through single chiral molecular junctions for a
set of four molecule studied here. Our conclusion is based on statistical evaluations
of thousands of single-molecule junctions across four different molecules with
different origins of chirality measured by the scanning tunneling microscope-based
break-junction technique. The experimental results for all molecules show no dependence
on external magnetic field or chirality in both conductance and current–voltage
measurements. In addition, ab initio Hartree-Fork calculations combined with the
nonequilibrium Green’s function method reveal that the spin–orbit coupling within
chiral junctions bound to a few gold atoms is generally too weak to induce detectable
spin polarizations from spin flipping or spin filtering during the ultrafast electron-transport
time scale. The absence of an observable CISS effect in the coherent electron-transport
regime suggests that the effect may only be found in other electron-transfer regimes
and requires further experimental and theoretical efforts to achieve a comprehensive
understanding.
acknowledgement: 'We thank the National Science Foundation (NSF-DMR 2241180) for supporting
this research. This work was supported in part by the Institute of Science and Technology
Austria. The synthesis of 1R and 1S was supported by the US Air Force Office of
Scientific Research through grant no. FA9550-23-1-0648. The synthesis of 3 was supported
by the Spanish MCIN/AEI/10.13039/501100011033 grant, the European Union Next Generation
EU/PRTR (TED2021-131255B–C43), MCIU/AEI/10.13039/501100011033/FEDER, UE (PID) (PID2023-151167NB-I00),
the Comunidad de Madrid and the Spanish State through the Recovery, Transformation
and Resilience Plan [“Materiales Disruptivos Bidimensionales (2D)” (MAD2D-CM) (UAM1)-MRR
Materiales Avanzados]. IMDEA Nanociencia acknowledges support from the “Severo Ochoa”
Programme for Centres of Excellence in R&D (MINECO, CEX2020-001039 S). M.G.G. acknowledges
MICIU, Spain, for a F.P.U. The work of DRR and AM was supported by the Spin-COntrolled
Chemical Process Engineering (SCOPE) program of the Defense Advanced Research Project
Agency grant HR0011-23-9-0109. Numerical calculations were performed on the Delta
system at the National Center for Supercomputing Applications through allocation
CHE230028 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services
and Support (ACCESS) program, which is supported by National Science Foundation
grants #2138259, #2138286, #2138307, #2137603, and #2138296.'
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Liang
full_name: Li, Liang
last_name: Li
- first_name: Wanzhuo
full_name: Shi, Wanzhuo
last_name: Shi
- first_name: Ankit
full_name: Mahajan, Ankit
last_name: Mahajan
- first_name: Junxiang
full_name: Zhang, Junxiang
last_name: Zhang
- first_name: Marta
full_name: Gómez-Gómez, Marta
last_name: Gómez-Gómez
- first_name: Jorge
full_name: Labella, Jorge
last_name: Labella
- first_name: Shayan
full_name: Louie, Shayan
last_name: Louie
- first_name: Tomás
full_name: Torres, Tomás
last_name: Torres
- first_name: Stephen
full_name: Barlow, Stephen
last_name: Barlow
- first_name: Seth R.
full_name: Marder, Seth R.
last_name: Marder
- first_name: David R.
full_name: Reichman, David R.
last_name: Reichman
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: 'Li L, Shi W, Mahajan A, et al. Too fast for spin flipping: Absence of chirality-induced
spin selectivity in coherent electron transport through single-molecule junctions.
Journal of the American Chemical Society. 2025;147(28):25043-25051. doi:10.1021/jacs.5c08517'
apa: 'Li, L., Shi, W., Mahajan, A., Zhang, J., Gómez-Gómez, M., Labella, J., … Venkataraman,
L. (2025). Too fast for spin flipping: Absence of chirality-induced spin selectivity
in coherent electron transport through single-molecule junctions. Journal of
the American Chemical Society. American Chemical Society. https://doi.org/10.1021/jacs.5c08517'
chicago: 'Li, Liang, Wanzhuo Shi, Ankit Mahajan, Junxiang Zhang, Marta Gómez-Gómez,
Jorge Labella, Shayan Louie, et al. “Too Fast for Spin Flipping: Absence of Chirality-Induced
Spin Selectivity in Coherent Electron Transport through Single-Molecule Junctions.”
Journal of the American Chemical Society. American Chemical Society, 2025.
https://doi.org/10.1021/jacs.5c08517.'
ieee: 'L. Li et al., “Too fast for spin flipping: Absence of chirality-induced
spin selectivity in coherent electron transport through single-molecule junctions,”
Journal of the American Chemical Society, vol. 147, no. 28. American Chemical
Society, pp. 25043–25051, 2025.'
ista: 'Li L, Shi W, Mahajan A, Zhang J, Gómez-Gómez M, Labella J, Louie S, Torres
T, Barlow S, Marder SR, Reichman DR, Venkataraman L. 2025. Too fast for spin flipping:
Absence of chirality-induced spin selectivity in coherent electron transport through
single-molecule junctions. Journal of the American Chemical Society. 147(28),
25043–25051.'
mla: 'Li, Liang, et al. “Too Fast for Spin Flipping: Absence of Chirality-Induced
Spin Selectivity in Coherent Electron Transport through Single-Molecule Junctions.”
Journal of the American Chemical Society, vol. 147, no. 28, American Chemical
Society, 2025, pp. 25043–51, doi:10.1021/jacs.5c08517.'
short: L. Li, W. Shi, A. Mahajan, J. Zhang, M. Gómez-Gómez, J. Labella, S. Louie,
T. Torres, S. Barlow, S.R. Marder, D.R. Reichman, L. Venkataraman, Journal of
the American Chemical Society 147 (2025) 25043–25051.
corr_author: '1'
date_created: 2025-07-13T22:01:23Z
date_published: 2025-07-01T00:00:00Z
date_updated: 2025-12-30T09:11:26Z
day: '01'
ddc:
- '540'
department:
- _id: LaVe
doi: 10.1021/jacs.5c08517
external_id:
isi:
- '001522009200001'
file:
- access_level: open_access
checksum: f2bbe7d64de2d0d78aa2be933d12b096
content_type: application/pdf
creator: dernst
date_created: 2025-12-30T09:09:53Z
date_updated: 2025-12-30T09:09:53Z
file_id: '20902'
file_name: 2025_JACS_Li.pdf
file_size: 5524744
relation: main_file
success: 1
file_date_updated: 2025-12-30T09:09:53Z
has_accepted_license: '1'
intvolume: ' 147'
isi: 1
issue: '28'
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
page: 25043-25051
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Too fast for spin flipping: Absence of chirality-induced spin selectivity
in coherent electron transport through single-molecule junctions'
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: 147
year: '2025'
...
---
OA_type: closed access
_id: '19072'
abstract:
- lang: eng
text: Pathogenic fungal and bacterial cells are enveloped within a cell wall, a
molecular barrier at their cell surface, and a critical architecture that constantly
evolves during pathogenesis. Understanding the molecular composition, structural
organization, and mobility of polysaccharides constituting this cell envelope
is crucial to correlate cell wall organization with its role in pathogenicity
and to identify potential antifungal targets. For the fungal pathogen Cryptococcus
neoformans, the characterization of the cell envelope has been complexified by
the presence of an additional external polysaccharide capsular shell. Here, we
investigate how magic-angle spinning (MAS) solid-state NMR techniques increase
the analytical capabilities to characterize the structure and dynamics of this
encapsulated pathogen. The versatility of proton detection experiments, dynamic-based
filters, and relaxation measurements facilitate the discrimination of the highly
mobile external capsular structure from the internal rigid cell wall of C. neoformans.
In addition, we report the in situ detection of triglyceride molecules from lipid
droplets based on NMR dynamic filters. Together, we demonstrate a nondestructive
technique to study the cell wall architecture of encapsulated microbes using C.
neoformans as a model, an airborne opportunistic fungal pathogen that infects
mainly immunocompromised but also competent hosts.
acknowledgement: We thank the ANR (ANR-16-CE11-0020-02 to A. Loquet, and V.A. and
ANR-21-CE17-0032-01 grant FUNPOLYVAC to V.A.) as well as the Swiss National Science
Foundation for early postdoc mobility project P2EZP2_184258 to A. Lends. This work
has benefited from the Biophysical and Structural Chemistry Platform at Institut
Européen de Chimie et Biologie IECB, Centre National de la Recherche Scientifique
CNRS Unité d’Appui et de Recherche UAR 3033, INSERM US001, and CNRS (IR-RMN FR3050
and Infranalytics FR2054).
article_processing_charge: No
article_type: original
author:
- first_name: Alons
full_name: Lends, Alons
last_name: Lends
- first_name: Gaelle
full_name: Lamon, Gaelle
last_name: Lamon
- first_name: Loic
full_name: Delcourte, Loic
last_name: Delcourte
- first_name: Aude
full_name: Sturny-Leclere, Aude
last_name: Sturny-Leclere
- first_name: Axelle
full_name: Grélard, Axelle
last_name: Grélard
- first_name: Estelle
full_name: Morvan, Estelle
last_name: Morvan
- first_name: Muhammed Bilal
full_name: Abdul-Shukkoor, Muhammed Bilal
last_name: Abdul-Shukkoor
- first_name: Mélanie
full_name: Berbon, Mélanie
last_name: Berbon
- first_name: Alicia
full_name: Vallet, Alicia
last_name: Vallet
- first_name: Birgit
full_name: Habenstein, Birgit
last_name: Habenstein
- first_name: Erick J.
full_name: Dufourc, Erick J.
last_name: Dufourc
- first_name: Paul
full_name: Schanda, Paul
id: 7B541462-FAF6-11E9-A490-E8DFE5697425
last_name: Schanda
orcid: 0000-0002-9350-7606
- first_name: Vishukumar
full_name: Aimanianda, Vishukumar
last_name: Aimanianda
- first_name: Antoine
full_name: Loquet, Antoine
last_name: Loquet
citation:
ama: Lends A, Lamon G, Delcourte L, et al. Molecular distinction of cell wall and
capsular polysaccharides in encapsulated pathogens by in situ magic-angle spinning
NMR techniques. Journal of the American Chemical Society. 2025;147(8):6813-6824.
doi:10.1021/jacs.4c16975
apa: Lends, A., Lamon, G., Delcourte, L., Sturny-Leclere, A., Grélard, A., Morvan,
E., … Loquet, A. (2025). Molecular distinction of cell wall and capsular polysaccharides
in encapsulated pathogens by in situ magic-angle spinning NMR techniques. Journal
of the American Chemical Society. American Chemical Society. https://doi.org/10.1021/jacs.4c16975
chicago: Lends, Alons, Gaelle Lamon, Loic Delcourte, Aude Sturny-Leclere, Axelle
Grélard, Estelle Morvan, Muhammed Bilal Abdul-Shukkoor, et al. “Molecular Distinction
of Cell Wall and Capsular Polysaccharides in Encapsulated Pathogens by in Situ
Magic-Angle Spinning NMR Techniques.” Journal of the American Chemical Society.
American Chemical Society, 2025. https://doi.org/10.1021/jacs.4c16975.
ieee: A. Lends et al., “Molecular distinction of cell wall and capsular polysaccharides
in encapsulated pathogens by in situ magic-angle spinning NMR techniques,” Journal
of the American Chemical Society, vol. 147, no. 8. American Chemical Society,
pp. 6813–6824, 2025.
ista: Lends A, Lamon G, Delcourte L, Sturny-Leclere A, Grélard A, Morvan E, Abdul-Shukkoor
MB, Berbon M, Vallet A, Habenstein B, Dufourc EJ, Schanda P, Aimanianda V, Loquet
A. 2025. Molecular distinction of cell wall and capsular polysaccharides in encapsulated
pathogens by in situ magic-angle spinning NMR techniques. Journal of the American
Chemical Society. 147(8), 6813–6824.
mla: Lends, Alons, et al. “Molecular Distinction of Cell Wall and Capsular Polysaccharides
in Encapsulated Pathogens by in Situ Magic-Angle Spinning NMR Techniques.” Journal
of the American Chemical Society, vol. 147, no. 8, American Chemical Society,
2025, pp. 6813–24, doi:10.1021/jacs.4c16975.
short: A. Lends, G. Lamon, L. Delcourte, A. Sturny-Leclere, A. Grélard, E. Morvan,
M.B. Abdul-Shukkoor, M. Berbon, A. Vallet, B. Habenstein, E.J. Dufourc, P. Schanda,
V. Aimanianda, A. Loquet, Journal of the American Chemical Society 147 (2025)
6813–6824.
date_created: 2025-02-23T23:01:56Z
date_published: 2025-02-16T00:00:00Z
date_updated: 2025-09-30T10:36:53Z
day: '16'
department:
- _id: PaSc
doi: 10.1021/jacs.4c16975
external_id:
isi:
- '001423628600001'
pmid:
- '39955787'
intvolume: ' 147'
isi: 1
issue: '8'
language:
- iso: eng
month: '02'
oa_version: None
page: 6813-6824
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Molecular distinction of cell wall and capsular polysaccharides in encapsulated
pathogens by in situ magic-angle spinning NMR techniques
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 147
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '19599'
abstract:
- lang: eng
text: Advances in nickel catalysis have significantly broadened the synthetic chemists’
toolbox, particularly through methodologies leveraging paramagnetic nickel species
via photoredox catalysis or electrochemistry. Key to these reactions is the oxidation
state modulation of nickel via single-electron transfer events. Recent mechanistic
studies indicate that C(sp2)–heteroatom bond formations proceed through NiI/NiIII
cycles. Related C(sp2)–C(sp3) cross-couplings operate via the photocatalytic generation
of C-centered radicals and a catalytic cycle that involves Ni0, NiI, and NiIII
species. Here, we show that light-mediated nickel-catalyzed C(sp2)–C(sp3) bond
formations can be carried out without using exogenous photoredox catalysts but
with a photoactive ligand. In a pursuit of expanding the scope of C(sp2)–heteroatom
couplings using donor–acceptor ligands, we identified a photoactive nickel complex
capable of catalyzing cross-couplings between aryl halides and benzyltrifluoroborate
salts. Mechanistic investigations provide evidence that transmetalation between
a photochemically generated NiI species and the organoboron compound is the key
catalytic step in a NiI/NiIII catalytic cycle under these conditions.
acknowledged_ssus:
- _id: LifeSc
- _id: NMR
acknowledgement: This research was supported by the Scientific Service Units (SSU)
of ISTA through resources provided by the Lab Support Facility (LSF), Mass Spec
Facility, and NMR Facility. We gratefully acknowledge the Institute of Science and
Technology Austria (ISTA) and the Max-Planck Society for their generous financial
support. R.M.v.d.V. and B.P. thank the Deutsche Forschungsgemeinschaft (DFG, German
Research Foundation) under Germany’s Excellence Strategy – EXC 2008 – 390540038
– UniSysCat for funding. B.P. thanks the DFG (PI 1635/2-19), the Boehringer Ingelheim
Foundation (Plus 3 Perspectives Programme), and the FWF (Austrian Science Fund;
PAT 1250924) for financial support. J.H.B. acknowledges the Robert C. and Carolyn
J. Springborn Endowment for Student Support Program at the University of Illinois
Urbana–Champaign. R.F.W. was supported by a fellowship from the Deutscher Akademischer
Austauschdienst (DAAD). We thank Dr. John J. Molloy (MPICI) for scientific discussions.
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Lucia
full_name: Anghileri, Lucia
id: 7b65e46e-1f51-11f0-8ea0-faa153157f5e
last_name: Anghileri
- first_name: Haralds
full_name: Baunis, Haralds
id: 2eea55ec-e8ec-11ed-86cb-d9c76787acfe
last_name: Baunis
- first_name: Aleksander
full_name: Bena, Aleksander
id: 4197c39e-e8ec-11ed-86cb-afed934cd664
last_name: Bena
- first_name: Christos
full_name: Giannoudis, Christos
id: 1bd506c6-e8ec-11ed-86cb-d495f63f2dcd
last_name: Giannoudis
- first_name: John H.
full_name: Burke, John H.
last_name: Burke
- first_name: Susanne
full_name: Reischauer, Susanne
last_name: Reischauer
- first_name: Christoph
full_name: Merschjann, Christoph
last_name: Merschjann
- first_name: Rachel F.
full_name: Wallick, Rachel F.
last_name: Wallick
- first_name: Tarek
full_name: Al Said, Tarek
last_name: Al Said
- first_name: Callum E
full_name: Adams, Callum E
id: 126d6d0f-fdc1-11ee-bb4a-9f462709fa9d
last_name: Adams
- first_name: Gianluca
full_name: Simionato, Gianluca
last_name: Simionato
- first_name: Sergey
full_name: Kovalenko, Sergey
last_name: Kovalenko
- first_name: Luca
full_name: Dell’Amico, Luca
last_name: Dell’Amico
- first_name: Renske M.
full_name: Van Der Veen, Renske M.
last_name: Van Der Veen
- first_name: Bartholomäus
full_name: Pieber, Bartholomäus
id: 93e5e5b2-0da6-11ed-8a41-af589a024726
last_name: Pieber
orcid: 0000-0001-8689-388X
citation:
ama: Anghileri L, Baunis H, Bena A, et al. Evidence for a unifying NiI/NiIII mechanism
in light-mediated cross-coupling catalysis. Journal of the American Chemical
Society. 2025;147(16):13169–13179. doi:10.1021/jacs.4c16050
apa: Anghileri, L., Baunis, H., Bena, A., Giannoudis, C., Burke, J. H., Reischauer,
S., … Pieber, B. (2025). Evidence for a unifying NiI/NiIII mechanism in light-mediated
cross-coupling catalysis. Journal of the American Chemical Society. American
Chemical Society. https://doi.org/10.1021/jacs.4c16050
chicago: Anghileri, Lucia, Haralds Baunis, Aleksander Bena, Christos Giannoudis,
John H. Burke, Susanne Reischauer, Christoph Merschjann, et al. “Evidence for
a Unifying NiI/NiIII Mechanism in Light-Mediated Cross-Coupling Catalysis.” Journal
of the American Chemical Society. American Chemical Society, 2025. https://doi.org/10.1021/jacs.4c16050.
ieee: L. Anghileri et al., “Evidence for a unifying NiI/NiIII mechanism in
light-mediated cross-coupling catalysis,” Journal of the American Chemical
Society, vol. 147, no. 16. American Chemical Society, pp. 13169–13179, 2025.
ista: Anghileri L, Baunis H, Bena A, Giannoudis C, Burke JH, Reischauer S, Merschjann
C, Wallick RF, Al Said T, Adams CE, Simionato G, Kovalenko S, Dell’Amico L, Van
Der Veen RM, Pieber B. 2025. Evidence for a unifying NiI/NiIII mechanism in light-mediated
cross-coupling catalysis. Journal of the American Chemical Society. 147(16), 13169–13179.
mla: Anghileri, Lucia, et al. “Evidence for a Unifying NiI/NiIII Mechanism in Light-Mediated
Cross-Coupling Catalysis.” Journal of the American Chemical Society, vol.
147, no. 16, American Chemical Society, 2025, pp. 13169–13179, doi:10.1021/jacs.4c16050.
short: L. Anghileri, H. Baunis, A. Bena, C. Giannoudis, J.H. Burke, S. Reischauer,
C. Merschjann, R.F. Wallick, T. Al Said, C.E. Adams, G. Simionato, S. Kovalenko,
L. Dell’Amico, R.M. Van Der Veen, B. Pieber, Journal of the American Chemical
Society 147 (2025) 13169–13179.
corr_author: '1'
date_created: 2025-04-20T22:01:28Z
date_published: 2025-04-11T00:00:00Z
date_updated: 2025-10-02T08:22:12Z
day: '11'
ddc:
- '540'
department:
- _id: BaPi
doi: 10.1021/jacs.4c16050
external_id:
isi:
- '001465858000001'
pmid:
- '40211781'
file:
- access_level: open_access
checksum: 7f2b6a3c23b062490f37cce10ced46aa
content_type: application/pdf
creator: dernst
date_created: 2025-08-05T13:04:42Z
date_updated: 2025-08-05T13:04:42Z
file_id: '20137'
file_name: 2025_JACS_Anghileri.pdf
file_size: 4179314
relation: main_file
success: 1
file_date_updated: 2025-08-05T13:04:42Z
has_accepted_license: '1'
intvolume: ' 147'
isi: 1
issue: '16'
language:
- iso: eng
month: '04'
oa: 1
oa_version: Published Version
page: 13169–13179
pmid: 1
project:
- _id: 8f1d607d-16d5-11f0-9cad-ab453295ba5e
grant_number: PAT 1250924
name: Photoactive ligands for transformative nickel catalysis
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Evidence for a unifying NiI/NiIII mechanism in light-mediated cross-coupling
catalysis
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: 147
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
_id: '21432'
abstract:
- lang: eng
text: The interplay between symmetry and topology in magnetic materials makes it
possible to engineer exotic phases and technologically useful properties. A key
requirement for these pursuits is achieving control over local crystallographic
and magnetic structure, usually through sample morphology (such as synthesis of
bulk crystals versus thin films) and application of magnetic or electric fields.
Here we show that V1/3NbS2 can be crystallized in two ordered superlattices, distinguished
by the periodicity of out-of-plane magnetic intercalants. Whereas one of these
structures is metallic and displays the hallmarks of altermagnetism, the other
superlattice, which has not been isolated before in this family of intercalation
compounds, is a semimetallic noncollinear antiferromagnet that may enable access
to topologically nontrivial properties. This observation of an unconventional
superlattice structure establishes a powerful route for tailoring the tremendous
array of magnetic and electronic behaviors hosted in related materials and may
expand their use in low-power spintronic or topological quantum devices.
article_processing_charge: Yes (in subscription journal)
article_type: original
arxiv: 1
author:
- first_name: Shannon S.
full_name: Fender, Shannon S.
last_name: Fender
- first_name: Noah
full_name: Schnitzer, Noah
last_name: Schnitzer
- first_name: Wuzhang
full_name: Fang, Wuzhang
last_name: Fang
- first_name: Lopa
full_name: Bhatt, Lopa
last_name: Bhatt
- first_name: Dingbin
full_name: Huang, Dingbin
last_name: Huang
- first_name: Amani
full_name: Malik, Amani
last_name: Malik
- first_name: Oscar
full_name: Gonzalez, Oscar
last_name: Gonzalez
- first_name: Veronika
full_name: Sunko, Veronika
id: 23cb1cf6-2c7a-11ef-91a4-f72fc19f20b3
last_name: Sunko
orcid: 0000-0003-2724-3523
- first_name: Lilia S.
full_name: Xie, Lilia S.
last_name: Xie
- first_name: David A.
full_name: Muller, David A.
last_name: Muller
- first_name: Joseph
full_name: Orenstein, Joseph
last_name: Orenstein
- first_name: Yuan
full_name: Ping, Yuan
last_name: Ping
- first_name: Berit H.
full_name: Goodge, Berit H.
last_name: Goodge
- first_name: D. Kwabena
full_name: Bediako, D. Kwabena
last_name: Bediako
citation:
ama: Fender SS, Schnitzer N, Fang W, et al. Unconventional superlattice ordering
in intercalated transition metal dichalcogenide V1/3NbS2. Journal of the American
Chemical Society. 2025;147(36):32315-32320. doi:10.1021/jacs.5c07385
apa: Fender, S. S., Schnitzer, N., Fang, W., Bhatt, L., Huang, D., Malik, A., …
Bediako, D. K. (2025). Unconventional superlattice ordering in intercalated transition
metal dichalcogenide V1/3NbS2. Journal of the American Chemical Society.
American Chemical Society. https://doi.org/10.1021/jacs.5c07385
chicago: Fender, Shannon S., Noah Schnitzer, Wuzhang Fang, Lopa Bhatt, Dingbin Huang,
Amani Malik, Oscar Gonzalez, et al. “Unconventional Superlattice Ordering in Intercalated
Transition Metal Dichalcogenide V1/3NbS2.” Journal of the American Chemical
Society. American Chemical Society, 2025. https://doi.org/10.1021/jacs.5c07385.
ieee: S. S. Fender et al., “Unconventional superlattice ordering in intercalated
transition metal dichalcogenide V1/3NbS2,” Journal of the American Chemical
Society, vol. 147, no. 36. American Chemical Society, pp. 32315–32320, 2025.
ista: Fender SS, Schnitzer N, Fang W, Bhatt L, Huang D, Malik A, Gonzalez O, Sunko
V, Xie LS, Muller DA, Orenstein J, Ping Y, Goodge BH, Bediako DK. 2025. Unconventional
superlattice ordering in intercalated transition metal dichalcogenide V1/3NbS2.
Journal of the American Chemical Society. 147(36), 32315–32320.
mla: Fender, Shannon S., et al. “Unconventional Superlattice Ordering in Intercalated
Transition Metal Dichalcogenide V1/3NbS2.” Journal of the American Chemical
Society, vol. 147, no. 36, American Chemical Society, 2025, pp. 32315–20,
doi:10.1021/jacs.5c07385.
short: S.S. Fender, N. Schnitzer, W. Fang, L. Bhatt, D. Huang, A. Malik, O. Gonzalez,
V. Sunko, L.S. Xie, D.A. Muller, J. Orenstein, Y. Ping, B.H. Goodge, D.K. Bediako,
Journal of the American Chemical Society 147 (2025) 32315–32320.
date_created: 2026-03-11T10:38:20Z
date_published: 2025-08-29T00:00:00Z
date_updated: 2026-03-16T08:30:44Z
day: '29'
ddc:
- '540'
doi: 10.1021/jacs.5c07385
extern: '1'
external_id:
arxiv:
- '2506.22686'
pmid:
- '40882980'
has_accepted_license: '1'
intvolume: ' 147'
issue: '36'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1021/jacs.5c07385
month: '08'
oa: 1
oa_version: Published Version
page: 32315-32320
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
status: public
title: Unconventional superlattice ordering in intercalated transition metal dichalcogenide
V1/3NbS2
tmp:
image: /images/cc_by_nc_nd.png
legal_code_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
name: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
(CC BY-NC-ND 4.0)
short: CC BY-NC-ND (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 147
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20326'
abstract:
- lang: eng
text: Ag2Se is a promising n-type thermoelectric material, but its performance is
limited by excessive carrier concentration, compositional inhomogeneity, and phase
instability, challenges rooted in a narrow homogeneity range and uncontrolled
Ag+ diffusion in the superionic phase. Here, we address these issues by exploiting
liquid–solid interface reactions using CdSe complexes that remove surface excess
Ag to yield stoichiometric Ag2Se and generate CdSe nanodomains that inhibit Ag+
diffusion and constrain grain growth. The resulting Ag2Se-CdSe nanocomposites
exhibit a reproducible, stable figure of merit (zT) of 1.04 between 300 and 390
K. Beyond demonstrating high performance, we elucidate the interfacial chemical
reactions that give rise to the observed microstructure and transport properties,
providing a foundation for rationally engineering interfacial chemistry to tailor
transport properties across diverse thermoelectric material systems.
acknowledged_ssus:
- _id: EM-Fac
- _id: LifeSc
- _id: NanoFab
acknowledgement: 'M.I. acknowledges financial support from ISTA and the Werner Siemens
Foundation. The Scientific Service Units (SSU) of ISTA supported this work through
resources provided by the Electron Microscopy Facility (EMF), the Lab Support Facility
(LSF) and the Nanofabrication Facility (NNF) and the LSF Mass Spectrometry Service.
The members of the Ibáñez research group are acknowledged, especially Christine
Fiedler for scientific illustration and Ihor Cherniukh for valuable discussions.
Y.L. acknowledges funding from the National Natural Science Foundation of China
(NSFC) (Grants No. 22209034), the Innovation and Entrepreneurship Project of Overseas
Returnees in Anhui Province (Grant No. 2022LCX002) and the Fundamental Research
Funds for the Central Universities (JZ2024HGTB0239). K.H.L. acknowledges financial
support from the National Natural Science Foundation of China (NSFC) (Grant No.
22208293). ICN2 acknowledges funding from Generalitat de Catalunya 2021SGR00457.
Authors acknowledge the Advanced Materials programme by the Spanish Government with
funding from European Union NextGenerationEU (PRTR-C17.I1) and by Generalitat de
Catalunya (Project In-CAEM). The authors thank support from the project AMaDE (PID2023-149158OB-C43),
funded by MCIN/AEI/10.13039/501100011033/and by “ERDF Away of making Europe”, by
the “European Union”. ICN2 is supported by the Severo Ochoa program from Spanish
MCIN/AEI (Grant No.: CEX2021-001214-S) and is funded by the CERCA Programme/Generalitat
de Catalunya. ICN2 is founding member of e-DREAM. (68) M.H. acknowledges the funding
from the Australian Research Council (FT230100316 and IH200100035). M.H. acknowledges
the computational support from the National Computational Infrastructure (NCI) and
Pawsey Supercomputing Centre, Australia.'
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Yu
full_name: Liu, Yu
id: 2A70014E-F248-11E8-B48F-1D18A9856A87
last_name: Liu
orcid: 0000-0001-7313-6740
- first_name: Tobias
full_name: Kleinhanns, Tobias
id: 8BD9DE16-AB3C-11E9-9C8C-2A03E6697425
last_name: Kleinhanns
orcid: 0000-0003-1537-7436
- first_name: Sharona
full_name: Horta, Sharona
id: 03a7e858-01b1-11ec-8b71-99ae6c4a05bc
last_name: Horta
- first_name: Ewelina
full_name: Dutkiewicz, Ewelina
id: 0601cc46-c082-11ec-9b07-bb29641d1de9
last_name: Dutkiewicz
- first_name: Shaoqing
full_name: Lu, Shaoqing
last_name: Lu
- first_name: Maria Chiara
full_name: Spadaro, Maria Chiara
last_name: Spadaro
- first_name: Aziz
full_name: Genç, Aziz
last_name: Genç
- first_name: Lei
full_name: Chen, Lei
last_name: Chen
- first_name: Khak Ho
full_name: Lim, Khak Ho
last_name: Lim
- first_name: Min
full_name: Hong, Min
last_name: Hong
- first_name: Jordi
full_name: Arbiol, Jordi
last_name: Arbiol
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
citation:
ama: Liu Y, Kleinhanns T, Horta S, et al. Liquid-solid interface reactions drive
enhanced thermoelectric performance in Ag2Se. Journal of the American Chemical
Society. 2025;147(35):32199-32208. doi:10.1021/jacs.5c11435
apa: Liu, Y., Kleinhanns, T., Horta, S., Dutkiewicz, E., Lu, S., Spadaro, M. C.,
… Ibáñez, M. (2025). Liquid-solid interface reactions drive enhanced thermoelectric
performance in Ag2Se. Journal of the American Chemical Society. American
Chemical Society. https://doi.org/10.1021/jacs.5c11435
chicago: Liu, Yu, Tobias Kleinhanns, Sharona Horta, Ewelina Dutkiewicz, Shaoqing
Lu, Maria Chiara Spadaro, Aziz Genç, et al. “Liquid-Solid Interface Reactions
Drive Enhanced Thermoelectric Performance in Ag2Se.” Journal of the American
Chemical Society. American Chemical Society, 2025. https://doi.org/10.1021/jacs.5c11435.
ieee: Y. Liu et al., “Liquid-solid interface reactions drive enhanced thermoelectric
performance in Ag2Se,” Journal of the American Chemical Society, vol. 147,
no. 35. American Chemical Society, pp. 32199–32208, 2025.
ista: Liu Y, Kleinhanns T, Horta S, Dutkiewicz E, Lu S, Spadaro MC, Genç A, Chen
L, Lim KH, Hong M, Arbiol J, Ibáñez M. 2025. Liquid-solid interface reactions
drive enhanced thermoelectric performance in Ag2Se. Journal of the American Chemical
Society. 147(35), 32199–32208.
mla: Liu, Yu, et al. “Liquid-Solid Interface Reactions Drive Enhanced Thermoelectric
Performance in Ag2Se.” Journal of the American Chemical Society, vol. 147,
no. 35, American Chemical Society, 2025, pp. 32199–208, doi:10.1021/jacs.5c11435.
short: Y. Liu, T. Kleinhanns, S. Horta, E. Dutkiewicz, S. Lu, M.C. Spadaro, A. Genç,
L. Chen, K.H. Lim, M. Hong, J. Arbiol, M. Ibáñez, Journal of the American Chemical
Society 147 (2025) 32199–32208.
corr_author: '1'
date_created: 2025-09-10T05:44:03Z
date_published: 2025-08-22T00:00:00Z
date_updated: 2026-04-02T09:03:38Z
day: '22'
ddc:
- '540'
department:
- _id: MaIb
doi: 10.1021/jacs.5c11435
external_id:
isi:
- '001558320100001'
file:
- access_level: open_access
checksum: 52892fa91adadd39a1c42da9e01139a5
content_type: application/pdf
creator: dernst
date_created: 2025-09-10T06:55:17Z
date_updated: 2025-09-10T06:55:17Z
file_id: '20334'
file_name: 2025_JACS_Liu.pdf
file_size: 9997327
relation: main_file
success: 1
file_date_updated: 2025-09-10T06:55:17Z
has_accepted_license: '1'
intvolume: ' 147'
isi: 1
issue: '35'
language:
- iso: eng
month: '08'
oa: 1
oa_version: Published Version
page: 32199-32208
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Liquid-solid interface reactions drive enhanced thermoelectric performance
in Ag2Se
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: ba8df636-2132-11f1-aed0-ed93e2281fdd
volume: 147
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20321'
abstract:
- lang: eng
text: Microsecond-to-millisecond motions are instrumental for many biomolecular
functions, including enzymatic activity and ligand binding. Bloch-McConnell Relaxation
Dispersion (BMRD) Nuclear Magnetic Resonance (NMR) spectroscopy is a key technique
for studying these dynamic processes. While BMRD experiments are routinely used
to probe protein motions in solution, the experiment is more demanding in the
solid state, where dipolar couplings complicate the spin dynamics. It is believed
that high deuteration levels are required and sufficient to obtain accurate and
quantitative data. Here we show that even under fast magic-angle spinning and
high levels of deuteration artifactual “bumps” in 15N R1ρ BMRD profiles are common.
The origin of these artifacts is identified as a second-order three-spin Mixed
Rotational and Rotary Resonance (MIRROR) recoupling condition. These artifacts
are found to be a significant confounding factor for the accurate quantification
of microsecond protein dynamics using BMRD in the solid state. We show that the
application of low-power continuous wave (CW) decoupling simultaneously with the
15N spin-lock leads to the suppression of these conditions and enables quantitative
measurements of microsecond exchange in the solid state. Remarkably, the application
of decoupling allows the measurement of accurate BMRD even in fully protonated
proteins at 100 kHz MAS, thus extending the scope of μs dynamics measurements
in MAS NMR.
acknowledged_ssus:
- _id: NMR
- _id: LifeSc
acknowledgement: The authors thank Alexey Krushelnitsky for useful discussions. C.P.J.
thanks NSF (MCB-2303862) and NIH (R35GM156238 and S10OD012303) for funding. This
research was supported by the Scientific Service Units (SSU) of Institute of Science
and Technology Austria (ISTA) through resources provided by the Nuclear Magnetic
Resonance and the Lab Support Facilities.
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Benjamin
full_name: Tatman, Benjamin
id: 71cda2f3-e604-11ee-a1df-da10587eda3f
last_name: Tatman
- first_name: Vidhyalakshmi
full_name: Sridharan, Vidhyalakshmi
last_name: Sridharan
- first_name: Motilal
full_name: Uttarkabat, Motilal
last_name: Uttarkabat
- first_name: Christopher P.
full_name: Jaroniec, Christopher P.
last_name: Jaroniec
- first_name: Matthias
full_name: Ernst, Matthias
last_name: Ernst
- first_name: Petra
full_name: Rovo, Petra
id: c316e53f-b965-11eb-b128-bb26acc59c00
last_name: Rovo
orcid: 0000-0001-8729-7326
- first_name: Paul
full_name: Schanda, Paul
id: 7B541462-FAF6-11E9-A490-E8DFE5697425
last_name: Schanda
orcid: 0000-0002-9350-7606
citation:
ama: 'Tatman B, Sridharan V, Uttarkabat M, et al. Bumps on the road: The way to
clean relaxation dispersion magic-angle spinning NMR. Journal of the American
Chemical Society. 2025;147(32):29315-29326. doi:10.1021/jacs.5c09057'
apa: 'Tatman, B., Sridharan, V., Uttarkabat, M., Jaroniec, C. P., Ernst, M., Rovo,
P., & Schanda, P. (2025). Bumps on the road: The way to clean relaxation dispersion
magic-angle spinning NMR. Journal of the American Chemical Society. American
Chemical Society. https://doi.org/10.1021/jacs.5c09057'
chicago: 'Tatman, Benjamin, Vidhyalakshmi Sridharan, Motilal Uttarkabat, Christopher
P. Jaroniec, Matthias Ernst, Petra Rovo, and Paul Schanda. “Bumps on the Road:
The Way to Clean Relaxation Dispersion Magic-Angle Spinning NMR.” Journal of
the American Chemical Society. American Chemical Society, 2025. https://doi.org/10.1021/jacs.5c09057.'
ieee: 'B. Tatman et al., “Bumps on the road: The way to clean relaxation
dispersion magic-angle spinning NMR,” Journal of the American Chemical Society,
vol. 147, no. 32. American Chemical Society, pp. 29315–29326, 2025.'
ista: 'Tatman B, Sridharan V, Uttarkabat M, Jaroniec CP, Ernst M, Rovo P, Schanda
P. 2025. Bumps on the road: The way to clean relaxation dispersion magic-angle
spinning NMR. Journal of the American Chemical Society. 147(32), 29315–29326.'
mla: 'Tatman, Benjamin, et al. “Bumps on the Road: The Way to Clean Relaxation Dispersion
Magic-Angle Spinning NMR.” Journal of the American Chemical Society, vol.
147, no. 32, American Chemical Society, 2025, pp. 29315–26, doi:10.1021/jacs.5c09057.'
short: B. Tatman, V. Sridharan, M. Uttarkabat, C.P. Jaroniec, M. Ernst, P. Rovo,
P. Schanda, Journal of the American Chemical Society 147 (2025) 29315–29326.
corr_author: '1'
date_created: 2025-09-10T05:37:19Z
date_published: 2025-08-01T00:00:00Z
date_updated: 2026-06-10T08:33:41Z
day: '01'
ddc:
- '540'
department:
- _id: PaSc
- _id: NMR
doi: 10.1021/jacs.5c09057
external_id:
isi:
- '001542746200001'
pmid:
- '40748291'
file:
- access_level: open_access
checksum: b350d56ddddefea96cebd62c277c0ff5
content_type: application/pdf
creator: dernst
date_created: 2025-09-10T07:53:10Z
date_updated: 2025-09-10T07:53:10Z
file_id: '20337'
file_name: 2025_JACS_Tatman.pdf
file_size: 5235353
relation: main_file
success: 1
file_date_updated: 2025-09-10T07:53:10Z
has_accepted_license: '1'
intvolume: ' 147'
isi: 1
issue: '32'
language:
- iso: eng
month: '08'
oa: 1
oa_version: Published Version
page: 29315-29326
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
related_material:
record:
- id: '19696'
relation: used_in_publication
status: public
scopus_import: '1'
status: public
title: 'Bumps on the road: The way to clean relaxation dispersion magic-angle spinning
NMR'
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: 147
year: '2025'
...
---
OA_type: closed access
_id: '17853'
abstract:
- lang: eng
text: Single-molecule one-dimensional topological insulator (1D TI) is a class of
molecular wires that exhibit increasing conductance with wire length. This unique
trend is due to the coupling between the two low-lying topological edge states
of 1D TIs described by the Su–Schrieffer–Heeger model. In principle, this quantum
phenomenon within 1D TIs can be utilized to achieve long-range gating in molecular
conductors. Here, we study electron transport through a single-edge state of doubly
oxidized oligophenylene bis(triarylamine) to understand the effect of the edge
state coupling on conductance. We find that conductance is elevated by approximately
1 order of magnitude compared to a control molecule with the same conductance
pathway. Density function theory calculations further support that the increase
in conductance is due to the interaction between the edge states of 1D TIs. This
work demonstrates a new gating paradigm in molecular electronics, while also providing
a deeper understanding of how edge states interact and affect electron transport
within 1D TIs.
article_processing_charge: No
article_type: original
author:
- first_name: Liang
full_name: Li, Liang
last_name: Li
- first_name: Shayan
full_name: Louie, Shayan
last_name: Louie
- first_name: Nicholas M.
full_name: Orchanian, Nicholas M.
last_name: Orchanian
- first_name: Colin
full_name: Nuckolls, Colin
last_name: Nuckolls
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Li L, Louie S, Orchanian NM, Nuckolls C, Venkataraman L. Long-range gating
in single-molecule one-dimensional topological insulators. Journal of the American
Chemical Society. 2024;146(24):16920-16925. doi:10.1021/jacs.4c05699
apa: Li, L., Louie, S., Orchanian, N. M., Nuckolls, C., & Venkataraman, L. (2024).
Long-range gating in single-molecule one-dimensional topological insulators. Journal
of the American Chemical Society. American Chemical Society. https://doi.org/10.1021/jacs.4c05699
chicago: Li, Liang, Shayan Louie, Nicholas M. Orchanian, Colin Nuckolls, and Latha
Venkataraman. “Long-Range Gating in Single-Molecule One-Dimensional Topological
Insulators.” Journal of the American Chemical Society. American Chemical
Society, 2024. https://doi.org/10.1021/jacs.4c05699.
ieee: L. Li, S. Louie, N. M. Orchanian, C. Nuckolls, and L. Venkataraman, “Long-range
gating in single-molecule one-dimensional topological insulators,” Journal
of the American Chemical Society, vol. 146, no. 24. American Chemical Society,
pp. 16920–16925, 2024.
ista: Li L, Louie S, Orchanian NM, Nuckolls C, Venkataraman L. 2024. Long-range
gating in single-molecule one-dimensional topological insulators. Journal of the
American Chemical Society. 146(24), 16920–16925.
mla: Li, Liang, et al. “Long-Range Gating in Single-Molecule One-Dimensional Topological
Insulators.” Journal of the American Chemical Society, vol. 146, no. 24,
American Chemical Society, 2024, pp. 16920–25, doi:10.1021/jacs.4c05699.
short: L. Li, S. Louie, N.M. Orchanian, C. Nuckolls, L. Venkataraman, Journal of
the American Chemical Society 146 (2024) 16920–16925.
date_created: 2024-09-06T12:40:17Z
date_published: 2024-06-24T00:00:00Z
date_updated: 2024-11-18T10:51:21Z
day: '24'
doi: 10.1021/jacs.4c05699
extern: '1'
external_id:
pmid:
- '38832840'
intvolume: ' 146'
issue: '24'
language:
- iso: eng
month: '06'
oa_version: None
page: 16920-16925
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Long-range gating in single-molecule one-dimensional topological insulators
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 146
year: '2024'
...
---
_id: '17856'
abstract:
- lang: eng
text: The successful incorporation of molecules as active circuit elements relies
on the ability to tune their electronic properties through chemical design. A
synthetic strategy that has been used to manipulate and gate circuit conductance
involves attaching a pendant substituent along the molecular conduction pathway.
However, such a chemical gate has not yet been shown to significantly modify conductance.
Here, we report a novel series of triarylmethylium and triangulenium carbocations
gated by different substituents coupled to the delocalized conducting orbitals
on the molecular backbone through a Fano resonance. By changing the pendant substituents
to modulate the position of the Fano resonance and its coupling to the conducting
orbitals, we can regulate the junction conductance by a remarkable factor of 450.
This work thus provides a new design principle to enable effective chemical gating
of single-molecule devices toward effective molecular transistors.
article_processing_charge: No
article_type: letter_note
author:
- first_name: Claudia R.
full_name: Prindle, Claudia R.
last_name: Prindle
- first_name: Wanzhuo
full_name: Shi, Wanzhuo
last_name: Shi
- first_name: Liang
full_name: Li, Liang
last_name: Li
- first_name: Jesper
full_name: Dahl Jensen, Jesper
last_name: Dahl Jensen
- first_name: Bo W.
full_name: Laursen, Bo W.
last_name: Laursen
- first_name: Michael L.
full_name: Steigerwald, Michael L.
last_name: Steigerwald
- first_name: Colin
full_name: Nuckolls, Colin
last_name: Nuckolls
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Prindle CR, Shi W, Li L, et al. Effective gating in single-molecule junctions
through fano resonances. Journal of the American Chemical Society. 2024;146(6):3646-3650.
doi:10.1021/jacs.3c14226
apa: Prindle, C. R., Shi, W., Li, L., Dahl Jensen, J., Laursen, B. W., Steigerwald,
M. L., … Venkataraman, L. (2024). Effective gating in single-molecule junctions
through fano resonances. Journal of the American Chemical Society. American
Chemical Society. https://doi.org/10.1021/jacs.3c14226
chicago: Prindle, Claudia R., Wanzhuo Shi, Liang Li, Jesper Dahl Jensen, Bo W. Laursen,
Michael L. Steigerwald, Colin Nuckolls, and Latha Venkataraman. “Effective Gating
in Single-Molecule Junctions through Fano Resonances.” Journal of the American
Chemical Society. American Chemical Society, 2024. https://doi.org/10.1021/jacs.3c14226.
ieee: C. R. Prindle et al., “Effective gating in single-molecule junctions
through fano resonances,” Journal of the American Chemical Society, vol.
146, no. 6. American Chemical Society, pp. 3646–3650, 2024.
ista: Prindle CR, Shi W, Li L, Dahl Jensen J, Laursen BW, Steigerwald ML, Nuckolls
C, Venkataraman L. 2024. Effective gating in single-molecule junctions through
fano resonances. Journal of the American Chemical Society. 146(6), 3646–3650.
mla: Prindle, Claudia R., et al. “Effective Gating in Single-Molecule Junctions
through Fano Resonances.” Journal of the American Chemical Society, vol.
146, no. 6, American Chemical Society, 2024, pp. 3646–50, doi:10.1021/jacs.3c14226.
short: C.R. Prindle, W. Shi, L. Li, J. Dahl Jensen, B.W. Laursen, M.L. Steigerwald,
C. Nuckolls, L. Venkataraman, Journal of the American Chemical Society 146 (2024)
3646–3650.
date_created: 2024-09-06T12:45:11Z
date_published: 2024-01-31T00:00:00Z
date_updated: 2024-11-18T11:02:24Z
day: '31'
doi: 10.1021/jacs.3c14226
extern: '1'
external_id:
pmid:
- '38293735'
intvolume: ' 146'
issue: '6'
language:
- iso: eng
month: '01'
oa_version: None
page: 3646-3650
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Effective gating in single-molecule junctions through fano resonances
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 146
year: '2024'
...
---
OA_type: closed access
_id: '20529'
abstract:
- lang: eng
text: Single molecules bridging two metallic electrodes can emit light through electroluminescence
when subjected to a bias voltage. Typically, light emission in such devices results
from transitions between molecular states, although in the presence of light-matter
coupling, the emission can result from a transition between hybrid light-matter
states. Here, we create single metal-molecule-metal junctions and simultaneously
collect conductance and electroluminescence data using a scanning tunneling microscope
(STM) equipped with a custom spectrometer. Through experimental analysis and electronic
structure calculations, we provide evidence for a molecule-electrode interfacial
exciton coupled to a junction cavity plasmon. Importantly, we find that close
to resonant transport conditions, the molecular junction functions as a single
emitter that is strongly coupled to the junction cavity mode, leading to characteristic
Rabi splitting of the emission spectrum and providing the first example of an
electroluminescence-driven single-molecule system in the regime of strong light-matter
coupling.
article_processing_charge: No
article_type: original
author:
- first_name: Angela L.
full_name: Paoletta, Angela L.
last_name: Paoletta
- first_name: Norah M.
full_name: Hoffmann, Norah M.
last_name: Hoffmann
- first_name: Daniel W.
full_name: Cheng, Daniel W.
last_name: Cheng
- first_name: Emma
full_name: York, Emma
last_name: York
- first_name: Ding
full_name: Xu, Ding
last_name: Xu
- first_name: Boyuan
full_name: Zhang, Boyuan
last_name: Zhang
- first_name: Milan
full_name: Delor, Milan
last_name: Delor
- first_name: Timothy C.
full_name: Berkelbach, Timothy C.
last_name: Berkelbach
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Paoletta AL, Hoffmann NM, Cheng DW, et al. Plasmon-exciton strong coupling
in single-molecule junction electroluminescence. Journal of the American Chemical
Society. 2024;146(50):34394-34400. doi:10.1021/jacs.4c09782
apa: Paoletta, A. L., Hoffmann, N. M., Cheng, D. W., York, E., Xu, D., Zhang, B.,
… Venkataraman, L. (2024). Plasmon-exciton strong coupling in single-molecule
junction electroluminescence. Journal of the American Chemical Society.
American Chemical Society. https://doi.org/10.1021/jacs.4c09782
chicago: Paoletta, Angela L., Norah M. Hoffmann, Daniel W. Cheng, Emma York, Ding
Xu, Boyuan Zhang, Milan Delor, Timothy C. Berkelbach, and Latha Venkataraman.
“Plasmon-Exciton Strong Coupling in Single-Molecule Junction Electroluminescence.”
Journal of the American Chemical Society. American Chemical Society, 2024.
https://doi.org/10.1021/jacs.4c09782.
ieee: A. L. Paoletta et al., “Plasmon-exciton strong coupling in single-molecule
junction electroluminescence,” Journal of the American Chemical Society,
vol. 146, no. 50. American Chemical Society, pp. 34394–34400, 2024.
ista: Paoletta AL, Hoffmann NM, Cheng DW, York E, Xu D, Zhang B, Delor M, Berkelbach
TC, Venkataraman L. 2024. Plasmon-exciton strong coupling in single-molecule junction
electroluminescence. Journal of the American Chemical Society. 146(50), 34394–34400.
mla: Paoletta, Angela L., et al. “Plasmon-Exciton Strong Coupling in Single-Molecule
Junction Electroluminescence.” Journal of the American Chemical Society,
vol. 146, no. 50, American Chemical Society, 2024, pp. 34394–400, doi:10.1021/jacs.4c09782.
short: A.L. Paoletta, N.M. Hoffmann, D.W. Cheng, E. York, D. Xu, B. Zhang, M. Delor,
T.C. Berkelbach, L. Venkataraman, Journal of the American Chemical Society 146
(2024) 34394–34400.
date_created: 2025-10-23T12:20:19Z
date_published: 2024-12-04T00:00:00Z
date_updated: 2025-10-23T13:03:41Z
day: '04'
doi: 10.1021/jacs.4c09782
extern: '1'
external_id:
pmid:
- '39630979'
intvolume: ' 146'
issue: '50'
language:
- iso: eng
month: '12'
oa_version: None
page: 34394-34400
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Plasmon-exciton strong coupling in single-molecule junction electroluminescence
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 146
year: '2024'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20961'
abstract:
- lang: eng
text: Self-replicating molecules and well-defined folded macromolecules are of great
significance in the emergence and evolution of life. How they may interconnect
and affect each other remains largely elusive. Here, we demonstrate an abiotic
system where a single building block can oligomerize to yield either a self-replicating
molecule or a foldamer. Specifically, agitation of a disulfide-based dynamic combinatorial
library at moderately elevated pH channels it selectively into a self-replicating
hexamer assembled into fibers, after passing through a period where a 15-subunit
macrocyclic foldamer existed transiently. Without mechanoagitation or at lower
pH, the formation of hexamer fiber is suppressed, resulting in the accumulation
of the 15mer foldamer. Foldamer and self-replicator can be interconverted in response
to external stimuli, including agitation and a change in pH. Furthermore, upon
the addition of a photoacid, the pH of the medium can be controlled by irradiation,
driving the switching between replicator and foldamer and allowing a dissipative
out-of-equilibrium state to be accessed, using light as a source of energy.
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Yulong
full_name: Jin, Yulong
last_name: Jin
- first_name: Pradeep K
full_name: Mandal, Pradeep K
id: 6a3def15-d4b4-11ef-9fa9-a24c1f545ec3
last_name: Mandal
orcid: 0000-0001-5996-956X
- first_name: Juntian
full_name: Wu, Juntian
last_name: Wu
- first_name: Armin
full_name: Kiani, Armin
last_name: Kiani
- first_name: Rui
full_name: Zhao, Rui
last_name: Zhao
- first_name: Ivan
full_name: Huc, Ivan
last_name: Huc
- first_name: Sijbren
full_name: Otto, Sijbren
last_name: Otto
citation:
ama: Jin Y, Mandal PK, Wu J, et al. Light-mediated interconversion between a foldamer
and a self-replicator. Journal of the American Chemical Society. 2024;146(49):33395-33402.
doi:10.1021/jacs.4c09114
apa: Jin, Y., Mandal, P. K., Wu, J., Kiani, A., Zhao, R., Huc, I., & Otto, S.
(2024). Light-mediated interconversion between a foldamer and a self-replicator.
Journal of the American Chemical Society. American Chemical Society. https://doi.org/10.1021/jacs.4c09114
chicago: Jin, Yulong, Pradeep K Mandal, Juntian Wu, Armin Kiani, Rui Zhao, Ivan
Huc, and Sijbren Otto. “Light-Mediated Interconversion between a Foldamer and
a Self-Replicator.” Journal of the American Chemical Society. American
Chemical Society, 2024. https://doi.org/10.1021/jacs.4c09114.
ieee: Y. Jin et al., “Light-mediated interconversion between a foldamer and
a self-replicator,” Journal of the American Chemical Society, vol. 146,
no. 49. American Chemical Society, pp. 33395–33402, 2024.
ista: Jin Y, Mandal PK, Wu J, Kiani A, Zhao R, Huc I, Otto S. 2024. Light-mediated
interconversion between a foldamer and a self-replicator. Journal of the American
Chemical Society. 146(49), 33395–33402.
mla: Jin, Yulong, et al. “Light-Mediated Interconversion between a Foldamer and
a Self-Replicator.” Journal of the American Chemical Society, vol. 146,
no. 49, American Chemical Society, 2024, pp. 33395–402, doi:10.1021/jacs.4c09114.
short: Y. Jin, P.K. Mandal, J. Wu, A. Kiani, R. Zhao, I. Huc, S. Otto, Journal of
the American Chemical Society 146 (2024) 33395–33402.
date_created: 2026-01-08T07:05:57Z
date_published: 2024-11-26T00:00:00Z
date_updated: 2026-01-19T11:03:31Z
day: '26'
ddc:
- '540'
doi: 10.1021/jacs.4c09114
extern: '1'
external_id:
pmid:
- '39590511'
has_accepted_license: '1'
intvolume: ' 146'
issue: '49'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1021/jacs.4c09114
month: '11'
oa: 1
oa_version: Published Version
page: 33395-33402
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Light-mediated interconversion between a foldamer and a self-replicator
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: 146
year: '2024'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20962'
abstract:
- lang: eng
text: Systems chemistry has emerged as a useful paradigm to access structures and
phenomena typically exhibited by living systems, including complex molecular systems
such as self-replicators and foldamers. As we progress further toward the noncovalent
synthesis of life-like systems, and eventually life itself, it is necessary to
gain control over assembly pathways. Dissipative chemical fueling has enabled
access to stable populations of (self-assembled) structures that would normally
form only transiently. Here, we report a synthetic dynamic combinatorial library,
made from a single structurally simple building block, from which a self-replicator
and a foldamer can emerge along two distinct and competing pathways through an
inter- or intramolecular assembly process, respectively. A fueled chemical reaction
cycle is then set up to generate the foldamer transiently, in the presence of
the self-replicator. The partitioning of the building block between the folding
and self-replication pathways and the duration of the fueled reaction cycles are
controlled by adjusting the amount of the chemical fuel. An out-of-equilibrium
steady state involving the two assemblies could also be achieved by using a continuous
stirred tank reactor with inflow and outflow of material. This work connects the
domains of folding and self-replication in synthetic systems through dissipative
out-of-equilibrium chemistry. It demonstrates that foldamers and self-replicators,
formed from the same building block, can stably coexist if the system is continuously
supplied with energy, while at equilibrium, the Gibbs phase rule prohibits such
coexistence.
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Ankush
full_name: Sood, Ankush
last_name: Sood
- first_name: Pradeep K
full_name: Mandal, Pradeep K
id: 6a3def15-d4b4-11ef-9fa9-a24c1f545ec3
last_name: Mandal
orcid: 0000-0001-5996-956X
- first_name: Jim
full_name: Ottelé, Jim
last_name: Ottelé
- first_name: Juntian
full_name: Wu, Juntian
last_name: Wu
- first_name: Marcel
full_name: Eleveld, Marcel
last_name: Eleveld
- first_name: Joydev
full_name: Hatai, Joydev
last_name: Hatai
- first_name: Charalampos G.
full_name: Pappas, Charalampos G.
last_name: Pappas
- first_name: Ivan
full_name: Huc, Ivan
last_name: Huc
- first_name: Sijbren
full_name: Otto, Sijbren
last_name: Otto
citation:
ama: Sood A, Mandal PK, Ottelé J, et al. Simultaneous formation of a foldamer and
a self-replicator by out-of-equilibrium dynamic covalent chemistry. Journal
of the American Chemical Society. 2024;146(49):33386-33394. doi:10.1021/jacs.4c09111
apa: Sood, A., Mandal, P. K., Ottelé, J., Wu, J., Eleveld, M., Hatai, J., … Otto,
S. (2024). Simultaneous formation of a foldamer and a self-replicator by out-of-equilibrium
dynamic covalent chemistry. Journal of the American Chemical Society. American
Chemical Society. https://doi.org/10.1021/jacs.4c09111
chicago: Sood, Ankush, Pradeep K Mandal, Jim Ottelé, Juntian Wu, Marcel Eleveld,
Joydev Hatai, Charalampos G. Pappas, Ivan Huc, and Sijbren Otto. “Simultaneous
Formation of a Foldamer and a Self-Replicator by out-of-Equilibrium Dynamic Covalent
Chemistry.” Journal of the American Chemical Society. American Chemical
Society, 2024. https://doi.org/10.1021/jacs.4c09111.
ieee: A. Sood et al., “Simultaneous formation of a foldamer and a self-replicator
by out-of-equilibrium dynamic covalent chemistry,” Journal of the American
Chemical Society, vol. 146, no. 49. American Chemical Society, pp. 33386–33394,
2024.
ista: Sood A, Mandal PK, Ottelé J, Wu J, Eleveld M, Hatai J, Pappas CG, Huc I, Otto
S. 2024. Simultaneous formation of a foldamer and a self-replicator by out-of-equilibrium
dynamic covalent chemistry. Journal of the American Chemical Society. 146(49),
33386–33394.
mla: Sood, Ankush, et al. “Simultaneous Formation of a Foldamer and a Self-Replicator
by out-of-Equilibrium Dynamic Covalent Chemistry.” Journal of the American
Chemical Society, vol. 146, no. 49, American Chemical Society, 2024, pp. 33386–94,
doi:10.1021/jacs.4c09111.
short: A. Sood, P.K. Mandal, J. Ottelé, J. Wu, M. Eleveld, J. Hatai, C.G. Pappas,
I. Huc, S. Otto, Journal of the American Chemical Society 146 (2024) 33386–33394.
date_created: 2026-01-08T07:06:27Z
date_published: 2024-11-26T00:00:00Z
date_updated: 2026-01-19T10:57:53Z
day: '26'
doi: 10.1021/jacs.4c09111
extern: '1'
external_id:
pmid:
- '39590110'
has_accepted_license: '1'
intvolume: ' 146'
issue: '49'
keyword:
- Fibers
- Foldamers
- Macrocycles
- Monomers
- Peptides
- Proteins
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1021/jacs.4c09111
month: '11'
oa: 1
oa_version: Published Version
page: 33386-33394
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Simultaneous formation of a foldamer and a self-replicator by out-of-equilibrium
dynamic covalent chemistry
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: 146
year: '2024'
...
---
_id: '14664'
abstract:
- lang: eng
text: The architecture of self-assembled host molecules can profoundly affect the
properties of the encapsulated guests. For example, a rigid cage with small windows
can efficiently protect its contents from the environment; in contrast, tube-shaped,
flexible hosts with large openings and an easily accessible cavity are ideally
suited for catalysis. Here, we report a “Janus” nature of a Pd6L4 coordination
host previously reported to exist exclusively as a tube isomer (T). We show that
upon encapsulating various tetrahedrally shaped guests, T can reconfigure into
a cage-shaped host (C) in quantitative yield. Extracting the guest affords empty
C, which is metastable and spontaneously relaxes to T, and the T⇄C interconversion
can be repeated for multiple cycles. Reversible toggling between two vastly different
isomers paves the way toward controlling functional properties of coordination
hosts “on demand”.
acknowledgement: We acknowledge funding from the European Union’s Horizon 2020 Research
and Innovation Program under the European Research Council (grant agreement 820008).We
also thank the Deutsche Forschungsgemeinschaft (DFG) for support through priority
program SPP1807(CL489/3-2) and RESOLV Cluster of Excellence EXC2033 (project number
390677874). A.B.G. acknowledges funding from the Zuckerman STEM Leadership Program.
DFT calculations were carried out using resources provided by the Wrocław Center
for Networking and Supercomputing, grant 329.
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Kuntrapakam
full_name: Hema, Kuntrapakam
last_name: Hema
- first_name: Angela B.
full_name: Grommet, Angela B.
last_name: Grommet
- first_name: Michał J.
full_name: Białek, Michał J.
last_name: Białek
- first_name: Jinhua
full_name: Wang, Jinhua
last_name: Wang
- first_name: Laura
full_name: Schneider, Laura
last_name: Schneider
- first_name: Christoph
full_name: Drechsler, Christoph
last_name: Drechsler
- first_name: Oksana
full_name: Yanshyna, Oksana
last_name: Yanshyna
- first_name: Yael
full_name: Diskin-Posner, Yael
last_name: Diskin-Posner
- first_name: Guido H.
full_name: Clever, Guido H.
last_name: Clever
- first_name: Rafal
full_name: Klajn, Rafal
id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b
last_name: Klajn
citation:
ama: Hema K, Grommet AB, Białek MJ, et al. Guest encapsulation alters the thermodynamic
landscape of a coordination host. Journal of the American Chemical Society.
2023;145(45):24755-24764. doi:10.1021/jacs.3c08666
apa: Hema, K., Grommet, A. B., Białek, M. J., Wang, J., Schneider, L., Drechsler,
C., … Klajn, R. (2023). Guest encapsulation alters the thermodynamic landscape
of a coordination host. Journal of the American Chemical Society. American
Chemical Society. https://doi.org/10.1021/jacs.3c08666
chicago: Hema, Kuntrapakam, Angela B. Grommet, Michał J. Białek, Jinhua Wang, Laura
Schneider, Christoph Drechsler, Oksana Yanshyna, Yael Diskin-Posner, Guido H.
Clever, and Rafal Klajn. “Guest Encapsulation Alters the Thermodynamic Landscape
of a Coordination Host.” Journal of the American Chemical Society. American
Chemical Society, 2023. https://doi.org/10.1021/jacs.3c08666.
ieee: K. Hema et al., “Guest encapsulation alters the thermodynamic landscape
of a coordination host,” Journal of the American Chemical Society, vol.
145, no. 45. American Chemical Society, pp. 24755–24764, 2023.
ista: Hema K, Grommet AB, Białek MJ, Wang J, Schneider L, Drechsler C, Yanshyna
O, Diskin-Posner Y, Clever GH, Klajn R. 2023. Guest encapsulation alters the thermodynamic
landscape of a coordination host. Journal of the American Chemical Society. 145(45),
24755–24764.
mla: Hema, Kuntrapakam, et al. “Guest Encapsulation Alters the Thermodynamic Landscape
of a Coordination Host.” Journal of the American Chemical Society, vol.
145, no. 45, American Chemical Society, 2023, pp. 24755–64, doi:10.1021/jacs.3c08666.
short: K. Hema, A.B. Grommet, M.J. Białek, J. Wang, L. Schneider, C. Drechsler,
O. Yanshyna, Y. Diskin-Posner, G.H. Clever, R. Klajn, Journal of the American
Chemical Society 145 (2023) 24755–24764.
corr_author: '1'
date_created: 2023-12-10T23:00:59Z
date_published: 2023-11-02T00:00:00Z
date_updated: 2025-09-09T13:39:03Z
day: '02'
ddc:
- '540'
department:
- _id: RaKl
doi: 10.1021/jacs.3c08666
external_id:
isi:
- '001123577300001'
pmid:
- '37917939'
file:
- access_level: open_access
checksum: a1f37df6b83f88f51ba64468ce0c1589
content_type: application/pdf
creator: dernst
date_created: 2023-12-11T11:44:54Z
date_updated: 2023-12-11T11:44:54Z
file_id: '14675'
file_name: 2023_JACS_Hema.pdf
file_size: 4304472
relation: main_file
success: 1
file_date_updated: 2023-12-11T11:44:54Z
has_accepted_license: '1'
intvolume: ' 145'
isi: 1
issue: '45'
language:
- iso: eng
month: '11'
oa: 1
oa_version: Published Version
page: 24755-24764
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Guest encapsulation alters the thermodynamic landscape of a coordination host
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: 145
year: '2023'
...
---
OA_type: closed access
_id: '17860'
abstract:
- lang: eng
text: Radicals are unique molecular systems for applications in electronic devices
due to their open-shell electronic structures. Radicals can function as good electrical
conductors and switches in molecular circuits while also holding great promise
in the field of molecular spintronics. However, it is both challenging to create
stable, persistent radicals and to understand their properties in molecular junctions.
The goal of this Perspective is to address this dual challenge by providing design
principles for the synthesis of stable radicals relevant to molecular junctions,
as well as offering current insight into the electronic properties of radicals
in single-molecule devices. By exploring both the chemical and physical properties
of established radical systems, we will facilitate increased exploration and development
of radical-based molecular systems.
article_processing_charge: No
article_type: original
author:
- first_name: Liang
full_name: Li, Liang
last_name: Li
- first_name: Claudia R.
full_name: Prindle, Claudia R.
last_name: Prindle
- first_name: Wanzhuo
full_name: Shi, Wanzhuo
last_name: Shi
- first_name: Colin
full_name: Nuckolls, Colin
last_name: Nuckolls
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Li L, Prindle CR, Shi W, Nuckolls C, Venkataraman L. Radical single-molecule
junctions. Journal of the American Chemical Society. 2023;145(33):18182-18204.
doi:10.1021/jacs.3c04487
apa: Li, L., Prindle, C. R., Shi, W., Nuckolls, C., & Venkataraman, L. (2023).
Radical single-molecule junctions. Journal of the American Chemical Society.
American Chemical Society. https://doi.org/10.1021/jacs.3c04487
chicago: Li, Liang, Claudia R. Prindle, Wanzhuo Shi, Colin Nuckolls, and Latha Venkataraman.
“Radical Single-Molecule Junctions.” Journal of the American Chemical Society.
American Chemical Society, 2023. https://doi.org/10.1021/jacs.3c04487.
ieee: L. Li, C. R. Prindle, W. Shi, C. Nuckolls, and L. Venkataraman, “Radical single-molecule
junctions,” Journal of the American Chemical Society, vol. 145, no. 33.
American Chemical Society, pp. 18182–18204, 2023.
ista: Li L, Prindle CR, Shi W, Nuckolls C, Venkataraman L. 2023. Radical single-molecule
junctions. Journal of the American Chemical Society. 145(33), 18182–18204.
mla: Li, Liang, et al. “Radical Single-Molecule Junctions.” Journal of the American
Chemical Society, vol. 145, no. 33, American Chemical Society, 2023, pp. 18182–204,
doi:10.1021/jacs.3c04487.
short: L. Li, C.R. Prindle, W. Shi, C. Nuckolls, L. Venkataraman, Journal of the
American Chemical Society 145 (2023) 18182–18204.
date_created: 2024-09-06T12:49:27Z
date_published: 2023-09-23T00:00:00Z
date_updated: 2025-12-10T12:29:11Z
day: '23'
doi: 10.1021/jacs.3c04487
extern: '1'
external_id:
pmid:
- '37555594'
intvolume: ' 145'
issue: '33'
language:
- iso: eng
month: '09'
oa_version: None
page: 18182-18204
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Radical single-molecule junctions
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 145
year: '2023'
...
---
_id: '17862'
abstract:
- lang: eng
text: Electric field acceleration of alkyl hydroperoxide activation to acylate amines
in the scanning tunneling microscope-based break-junction is reported. Alkyl hydroperoxide
mixtures, generated from hydrocarbon autoxidation in air, were found to be competent
reagents for the functionalization of gold surfaces. Intermolecular coupling on
the surface in the presence of amines was observed, yielding normal alkylamides.
This novel mode of alkyl hydroperoxide activation to generate acylium equivalents
was found to be responsive to the magnitude of the bias in the break junction,
indicating an electric field influence on this novel reactivity.
article_processing_charge: No
article_type: original
author:
- first_name: Xiye
full_name: Wang, Xiye
last_name: Wang
- first_name: Boyuan
full_name: Zhang, Boyuan
last_name: Zhang
- first_name: Brandon
full_name: Fowler, Brandon
last_name: Fowler
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
- first_name: Tomislav
full_name: Rovis, Tomislav
last_name: Rovis
citation:
ama: Wang X, Zhang B, Fowler B, Venkataraman L, Rovis T. Alkane solvent-derived
acylation reaction driven by electric fields. Journal of the American Chemical
Society. 2023;145(22):11903-11906. doi:10.1021/jacs.3c02064
apa: Wang, X., Zhang, B., Fowler, B., Venkataraman, L., & Rovis, T. (2023).
Alkane solvent-derived acylation reaction driven by electric fields. Journal
of the American Chemical Society. American Chemical Society. https://doi.org/10.1021/jacs.3c02064
chicago: Wang, Xiye, Boyuan Zhang, Brandon Fowler, Latha Venkataraman, and Tomislav
Rovis. “Alkane Solvent-Derived Acylation Reaction Driven by Electric Fields.”
Journal of the American Chemical Society. American Chemical Society, 2023.
https://doi.org/10.1021/jacs.3c02064.
ieee: X. Wang, B. Zhang, B. Fowler, L. Venkataraman, and T. Rovis, “Alkane solvent-derived
acylation reaction driven by electric fields,” Journal of the American Chemical
Society, vol. 145, no. 22. American Chemical Society, pp. 11903–11906, 2023.
ista: Wang X, Zhang B, Fowler B, Venkataraman L, Rovis T. 2023. Alkane solvent-derived
acylation reaction driven by electric fields. Journal of the American Chemical
Society. 145(22), 11903–11906.
mla: Wang, Xiye, et al. “Alkane Solvent-Derived Acylation Reaction Driven by Electric
Fields.” Journal of the American Chemical Society, vol. 145, no. 22, American
Chemical Society, 2023, pp. 11903–06, doi:10.1021/jacs.3c02064.
short: X. Wang, B. Zhang, B. Fowler, L. Venkataraman, T. Rovis, Journal of the American
Chemical Society 145 (2023) 11903–11906.
date_created: 2024-09-06T12:55:12Z
date_published: 2023-05-25T00:00:00Z
date_updated: 2024-11-25T12:29:49Z
day: '25'
doi: 10.1021/jacs.3c02064
extern: '1'
external_id:
pmid:
- '37227235'
intvolume: ' 145'
issue: '22'
language:
- iso: eng
month: '05'
oa_version: None
page: 11903-11906
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Alkane solvent-derived acylation reaction driven by electric fields
type: journal_article
user_id: 68b8ca59-c5b3-11ee-8790-cd641c68093d
volume: 145
year: '2023'
...
---
OA_type: closed access
_id: '17864'
abstract:
- lang: eng
text: 'Molecular one-dimensional topological insulators (1D TIs), which conduct
through energetically low-lying topological edge states, can be extremely highly
conducting and exhibit a reversed conductance decay, affording them great potential
as building blocks for nanoelectronic devices. However, these properties can only
be observed at the short length limit. To extend the length at which these anomalous
effects can be observed, we design topological oligo[n]emeraldine wires using
short 1D TIs as building blocks. As the wire length increases, the number of topological
states increases, enabling an increased electronic transmission along the wire;
specifically, we show that we can drive over a microampere current through a single
∼5 nm molecular wire, appreciably more than what has been observed in other long
wires reported to date. Calculations and experiments show that the longest oligo[7]emeraldine
with doped topological states has over 106 enhancements in the transmission compared
to its pristine form. The discovery of these highly conductive, long organic wires
helps overcome a fundamental hurdle to implementing molecules in complex, nanoscale
circuitry: their structures become too insulating at lengths that are useful in
designing nanoscale circuits.'
article_processing_charge: No
author:
- first_name: Liang
full_name: Li, Liang
last_name: Li
- first_name: Shayan
full_name: Louie, Shayan
last_name: Louie
- first_name: Austin M.
full_name: Evans, Austin M.
last_name: Evans
- first_name: Elena
full_name: Meirzadeh, Elena
last_name: Meirzadeh
- first_name: Colin
full_name: Nuckolls, Colin
last_name: Nuckolls
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Li L, Louie S, Evans AM, Meirzadeh E, Nuckolls C, Venkataraman L. Topological
radical pairs produce ultrahigh conductance in long molecular wires. Journal
of the American Chemical Society. 2023;145(4):2492-2498. doi:10.1021/jacs.2c12059
apa: Li, L., Louie, S., Evans, A. M., Meirzadeh, E., Nuckolls, C., & Venkataraman,
L. (2023). Topological radical pairs produce ultrahigh conductance in long molecular
wires. Journal of the American Chemical Society. American Chemical Society.
https://doi.org/10.1021/jacs.2c12059
chicago: Li, Liang, Shayan Louie, Austin M. Evans, Elena Meirzadeh, Colin Nuckolls,
and Latha Venkataraman. “Topological Radical Pairs Produce Ultrahigh Conductance
in Long Molecular Wires.” Journal of the American Chemical Society. American
Chemical Society, 2023. https://doi.org/10.1021/jacs.2c12059.
ieee: L. Li, S. Louie, A. M. Evans, E. Meirzadeh, C. Nuckolls, and L. Venkataraman,
“Topological radical pairs produce ultrahigh conductance in long molecular wires,”
Journal of the American Chemical Society, vol. 145, no. 4. American Chemical
Society, pp. 2492–2498, 2023.
ista: Li L, Louie S, Evans AM, Meirzadeh E, Nuckolls C, Venkataraman L. 2023. Topological
radical pairs produce ultrahigh conductance in long molecular wires. Journal of
the American Chemical Society. 145(4), 2492–2498.
mla: Li, Liang, et al. “Topological Radical Pairs Produce Ultrahigh Conductance
in Long Molecular Wires.” Journal of the American Chemical Society, vol.
145, no. 4, American Chemical Society, 2023, pp. 2492–98, doi:10.1021/jacs.2c12059.
short: L. Li, S. Louie, A.M. Evans, E. Meirzadeh, C. Nuckolls, L. Venkataraman,
Journal of the American Chemical Society 145 (2023) 2492–2498.
date_created: 2024-09-06T12:57:45Z
date_published: 2023-01-23T00:00:00Z
date_updated: 2024-11-25T14:21:10Z
day: '23'
doi: 10.1021/jacs.2c12059
extern: '1'
external_id:
pmid:
- '36689781'
intvolume: ' 145'
issue: '4'
language:
- iso: eng
month: '01'
oa_version: None
page: 2492-2498
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Topological radical pairs produce ultrahigh conductance in long molecular wires
type: journal_article
user_id: 68b8ca59-c5b3-11ee-8790-cd641c68093d
volume: 145
year: '2023'
...
---
_id: '13095'
abstract:
- lang: eng
text: Disulfide bond formation is fundamentally important for protein structure
and constitutes a key mechanism by which cells regulate the intracellular oxidation
state. Peroxiredoxins (PRDXs) eliminate reactive oxygen species such as hydrogen
peroxide through a catalytic cycle of Cys oxidation and reduction. Additionally,
upon Cys oxidation PRDXs undergo extensive conformational rearrangements that
may underlie their presently structurally poorly defined functions as molecular
chaperones. Rearrangements include high molecular-weight oligomerization, the
dynamics of which are, however, poorly understood, as is the impact of disulfide
bond formation on these properties. Here we show that formation of disulfide bonds
along the catalytic cycle induces extensive μs time scale dynamics, as monitored
by magic-angle spinning NMR of the 216 kDa-large Tsa1 decameric assembly and solution-NMR
of a designed dimeric mutant. We ascribe the conformational dynamics to structural
frustration, resulting from conflicts between the disulfide-constrained reduction
of mobility and the desire to fulfill other favorable contacts.
acknowledgement: "We thank Albert A. Smith (Univ. Leipzig) for discussions and help
with detectors analyses, Undina Guillerm (IST Austria) for gel electrophoresis experiments
(Figure S7), and Jens\r\nLidman (Univ. Gothenburg) for a 3Q relaxation analysis
script. Intramural funding from Institute of Science and Technology Austria is acknowledged.
This work also used the platforms of\r\nthe Grenoble Instruct-ERIC center (ISBG;
UMS 3518 CNRSCEA-UJF-EMBL) within the Grenoble Partnership for Structural Biology
(PSB), as well as the Swedish NMR Centre\r\nof the University of Gothenburg. Both
platforms provided excellent research infrastructures. B.M.B. gratefully acknowledges
funding from the Swedish Research Council (Starting grant 2016-04721), the Swedish
Cancer Foundation (2019-0415), and the Knut och Alice Wallenberg Foundation through
a Wallenberg Academy Fellowship (2016.0163) as well as through the Wallenberg Centre
for Molecular and Translational Medicine, University of Gothenburg, Sweden. "
article_processing_charge: No
article_type: original
author:
- first_name: Laura
full_name: Troussicot, Laura
id: 3d9cac31-413c-11eb-9514-d1ec2a7fb7f3
last_name: Troussicot
orcid: 0000-0001-8297-8886
- first_name: Alicia
full_name: Vallet, Alicia
last_name: Vallet
- first_name: Mikael
full_name: Molin, Mikael
last_name: Molin
- first_name: Björn M.
full_name: Burmann, Björn M.
last_name: Burmann
- first_name: Paul
full_name: Schanda, Paul
id: 7B541462-FAF6-11E9-A490-E8DFE5697425
last_name: Schanda
orcid: 0000-0002-9350-7606
citation:
ama: Troussicot L, Vallet A, Molin M, Burmann BM, Schanda P. Disulfide-bond-induced
structural frustration and dynamic disorder in a peroxiredoxin from MAS NMR. Journal
of the American Chemical Society. 2023;145(19):10700–10711. doi:10.1021/jacs.3c01200
apa: Troussicot, L., Vallet, A., Molin, M., Burmann, B. M., & Schanda, P. (2023).
Disulfide-bond-induced structural frustration and dynamic disorder in a peroxiredoxin
from MAS NMR. Journal of the American Chemical Society. American Chemical
Society. https://doi.org/10.1021/jacs.3c01200
chicago: Troussicot, Laura, Alicia Vallet, Mikael Molin, Björn M. Burmann, and Paul
Schanda. “Disulfide-Bond-Induced Structural Frustration and Dynamic Disorder in
a Peroxiredoxin from MAS NMR.” Journal of the American Chemical Society.
American Chemical Society, 2023. https://doi.org/10.1021/jacs.3c01200.
ieee: L. Troussicot, A. Vallet, M. Molin, B. M. Burmann, and P. Schanda, “Disulfide-bond-induced
structural frustration and dynamic disorder in a peroxiredoxin from MAS NMR,”
Journal of the American Chemical Society, vol. 145, no. 19. American Chemical
Society, pp. 10700–10711, 2023.
ista: Troussicot L, Vallet A, Molin M, Burmann BM, Schanda P. 2023. Disulfide-bond-induced
structural frustration and dynamic disorder in a peroxiredoxin from MAS NMR. Journal
of the American Chemical Society. 145(19), 10700–10711.
mla: Troussicot, Laura, et al. “Disulfide-Bond-Induced Structural Frustration and
Dynamic Disorder in a Peroxiredoxin from MAS NMR.” Journal of the American
Chemical Society, vol. 145, no. 19, American Chemical Society, 2023, pp. 10700–10711,
doi:10.1021/jacs.3c01200.
short: L. Troussicot, A. Vallet, M. Molin, B.M. Burmann, P. Schanda, Journal of
the American Chemical Society 145 (2023) 10700–10711.
corr_author: '1'
date_created: 2023-05-28T22:01:04Z
date_published: 2023-05-04T00:00:00Z
date_updated: 2024-10-09T21:05:30Z
day: '04'
ddc:
- '540'
department:
- _id: PaSc
doi: 10.1021/jacs.3c01200
external_id:
isi:
- '000985907400001'
pmid:
- '37140345'
file:
- access_level: open_access
checksum: 0758a930ef21c62fc91b14e657479f83
content_type: application/pdf
creator: dernst
date_created: 2023-05-30T07:05:28Z
date_updated: 2023-05-30T07:05:28Z
file_id: '13098'
file_name: 2023_JACS_Troussicot.pdf
file_size: 6719299
relation: main_file
success: 1
file_date_updated: 2023-05-30T07:05:28Z
has_accepted_license: '1'
intvolume: ' 145'
isi: 1
issue: '19'
language:
- iso: eng
month: '05'
oa: 1
oa_version: Published Version
page: 10700–10711
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
related_material:
record:
- id: '12820'
relation: research_data
status: public
scopus_import: '1'
status: public
title: Disulfide-bond-induced structural frustration and dynamic disorder in a peroxiredoxin
from MAS NMR
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: 145
year: '2023'
...
---
_id: '13216'
abstract:
- lang: eng
text: Physical catalysts often have multiple sites where reactions can take place.
One prominent example is single-atom alloys, where the reactive dopant atoms can
preferentially locate in the bulk or at different sites on the surface of the
nanoparticle. However, ab initio modeling of catalysts usually only considers
one site of the catalyst, neglecting the effects of multiple sites. Here, nanoparticles
of copper doped with single-atom rhodium or palladium are modeled for the dehydrogenation
of propane. Single-atom alloy nanoparticles are simulated at 400–600 K, using
machine learning potentials trained on density functional theory calculations,
and then the occupation of different single-atom active sites is identified using
a similarity kernel. Further, the turnover frequency for all possible sites is
calculated for propane dehydrogenation to propene through microkinetic modeling
using density functional theory calculations. The total turnover frequencies of
the whole nanoparticle are then described from both the population and the individual
turnover frequency of each site. Under operating conditions, rhodium as a dopant
is found to almost exclusively occupy (111) surface sites while palladium as a
dopant occupies a greater variety of facets. Undercoordinated dopant surface sites
are found to tend to be more reactive for propane dehydrogenation compared to
the (111) surface. It is found that considering the dynamics of the single-atom
alloy nanoparticle has a profound effect on the calculated catalytic activity
of single-atom alloys by several orders of magnitude.
acknowledgement: "B.C. acknowledges resources provided by the Cambridge Tier2 system
operated by the University of Cambridge Research\r\nComputing Service funded by
EPSRC Tier-2 capital grant EP/\r\nP020259/1."
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Rhys
full_name: Bunting, Rhys
id: 91deeae8-1207-11ec-b130-c194ad5b50c6
last_name: Bunting
orcid: 0000-0001-6928-074X
- first_name: Felix
full_name: Wodaczek, Felix
id: 8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e
last_name: Wodaczek
orcid: 0009-0000-1457-795X
- first_name: Tina
full_name: Torabi, Tina
last_name: Torabi
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: 'Bunting R, Wodaczek F, Torabi T, Cheng B. Reactivity of single-atom alloy
nanoparticles: Modeling the dehydrogenation of propane. Journal of the American
Chemical Society. 2023;145(27):14894-14902. doi:10.1021/jacs.3c04030'
apa: 'Bunting, R., Wodaczek, F., Torabi, T., & Cheng, B. (2023). Reactivity
of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal
of the American Chemical Society. American Chemical Society. https://doi.org/10.1021/jacs.3c04030'
chicago: 'Bunting, Rhys, Felix Wodaczek, Tina Torabi, and Bingqing Cheng. “Reactivity
of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.”
Journal of the American Chemical Society. American Chemical Society, 2023.
https://doi.org/10.1021/jacs.3c04030.'
ieee: 'R. Bunting, F. Wodaczek, T. Torabi, and B. Cheng, “Reactivity of single-atom
alloy nanoparticles: Modeling the dehydrogenation of propane,” Journal of the
American Chemical Society, vol. 145, no. 27. American Chemical Society, pp.
14894–14902, 2023.'
ista: 'Bunting R, Wodaczek F, Torabi T, Cheng B. 2023. Reactivity of single-atom
alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American
Chemical Society. 145(27), 14894–14902.'
mla: 'Bunting, Rhys, et al. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling
the Dehydrogenation of Propane.” Journal of the American Chemical Society,
vol. 145, no. 27, American Chemical Society, 2023, pp. 14894–902, doi:10.1021/jacs.3c04030.'
short: R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical
Society 145 (2023) 14894–14902.
corr_author: '1'
date_created: 2023-07-12T09:16:40Z
date_published: 2023-06-30T00:00:00Z
date_updated: 2024-10-21T06:01:30Z
day: '30'
ddc:
- '540'
department:
- _id: MaIb
- _id: BiCh
doi: 10.1021/jacs.3c04030
external_id:
isi:
- '001020623900001'
pmid:
- '37390457'
file:
- access_level: open_access
checksum: e07d5323f9c0e5cbd1ad6453f29440ab
content_type: application/pdf
creator: cchlebak
date_created: 2023-07-12T10:22:04Z
date_updated: 2023-07-12T10:22:04Z
file_id: '13219'
file_name: 2023_JACS_Bunting.pdf
file_size: 3155843
relation: main_file
success: 1
file_date_updated: 2023-07-12T10:22:04Z
has_accepted_license: '1'
intvolume: ' 145'
isi: 1
issue: '27'
keyword:
- Colloid and Surface Chemistry
- Biochemistry
- General Chemistry
- Catalysis
language:
- iso: eng
month: '06'
oa: 1
oa_version: Published Version
page: 14894-14902
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation
of propane'
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: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 145
year: '2023'
...
---
_id: '13354'
abstract:
- lang: eng
text: 'Integrating light-sensitive molecules within nanoparticle (NP) assemblies
is an attractive approach to fabricate new photoresponsive nanomaterials. Here,
we describe the concept of photocleavable anionic glue (PAG): small trianions
capable of mediating interactions between (and inducing the aggregation of) cationic
NPs by means of electrostatic interactions. Exposure to light converts PAGs into
dianionic products incapable of maintaining the NPs in an assembled state, resulting
in light-triggered disassembly of NP aggregates. To demonstrate the proof-of-concept,
we work with an organic PAG incorporating the UV-cleavable o-nitrobenzyl moiety
and an inorganic PAG, the photosensitive trioxalatocobaltate(III) complex, which
absorbs light across the entire visible spectrum. Both PAGs were used to prepare
either amorphous NP assemblies or regular superlattices with a long-range NP order.
These NP aggregates disassembled rapidly upon light exposure for a specific time,
which could be tuned by the incident light wavelength or the amount of PAG used.
Selective excitation of the inorganic PAG in a system combining the two PAGs results
in a photodecomposition product that deactivates the organic PAG, enabling nontrivial
disassembly profiles under a single type of external stimulus.'
article_processing_charge: No
article_type: original
author:
- first_name: Jinhua
full_name: Wang, Jinhua
last_name: Wang
- first_name: Tzuf Shay
full_name: Peled, Tzuf Shay
last_name: Peled
- first_name: Rafal
full_name: Klajn, Rafal
id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b
last_name: Klajn
citation:
ama: Wang J, Peled TS, Klajn R. Photocleavable anionic glues for light-responsive
nanoparticle aggregates. Journal of the American Chemical Society. 2023;145(7):4098-4108.
doi:10.1021/jacs.2c11973
apa: Wang, J., Peled, T. S., & Klajn, R. (2023). Photocleavable anionic glues
for light-responsive nanoparticle aggregates. Journal of the American Chemical
Society. American Chemical Society. https://doi.org/10.1021/jacs.2c11973
chicago: Wang, Jinhua, Tzuf Shay Peled, and Rafal Klajn. “Photocleavable Anionic
Glues for Light-Responsive Nanoparticle Aggregates.” Journal of the American
Chemical Society. American Chemical Society, 2023. https://doi.org/10.1021/jacs.2c11973.
ieee: J. Wang, T. S. Peled, and R. Klajn, “Photocleavable anionic glues for light-responsive
nanoparticle aggregates,” Journal of the American Chemical Society, vol.
145, no. 7. American Chemical Society, pp. 4098–4108, 2023.
ista: Wang J, Peled TS, Klajn R. 2023. Photocleavable anionic glues for light-responsive
nanoparticle aggregates. Journal of the American Chemical Society. 145(7), 4098–4108.
mla: Wang, Jinhua, et al. “Photocleavable Anionic Glues for Light-Responsive Nanoparticle
Aggregates.” Journal of the American Chemical Society, vol. 145, no. 7,
American Chemical Society, 2023, pp. 4098–108, doi:10.1021/jacs.2c11973.
short: J. Wang, T.S. Peled, R. Klajn, Journal of the American Chemical Society 145
(2023) 4098–4108.
date_created: 2023-08-01T09:33:08Z
date_published: 2023-02-09T00:00:00Z
date_updated: 2024-10-14T12:11:46Z
day: '09'
doi: 10.1021/jacs.2c11973
extern: '1'
external_id:
pmid:
- '36757850'
intvolume: ' 145'
issue: '7'
keyword:
- Colloid and Surface Chemistry
- Biochemistry
- General Chemistry
- Catalysis
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1021/jacs.2c11973
month: '02'
oa: 1
oa_version: Published Version
page: 4098-4108
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Photocleavable anionic glues for light-responsive nanoparticle aggregates
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 145
year: '2023'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20970'
abstract:
- lang: eng
text: Dynamic foldamers are synthetic folded molecules which can change their conformation
in response to an external stimulus and are currently at the forefront of foldamer
chemistry. However, constitutionally dynamic foldamers, which can change not only
their conformation but also their molecular constitution in response to their
environment, are without precedent. We now report a size- and shape-switching
small dynamic covalent foldamer network which responds to changes in pH. Specifically,
acidic conditions direct the oligomerization of a dipeptide-based building block
into a 16-subunit macrocycle with well-defined conformation and with high selectivity.
At higher pH the same building block yields another cyclic foldamer with a smaller
ring size (9mer). The two foldamers readily and repeatedly interconvert upon adjustment
of the pH of the solution. We have previously shown that addition of a template
can direct oligomerization of the same building block to yet other rings sizes
(including a 12mer and a 13mer, accompanied by a minor amount of 14mer). This
brings the total number of discrete foldamers that can be accessed from a single
building block to five. For a single building block system to exhibit such highly
diverse structure space is unique and sets this system of foldamers apart from
proteins. Furthermore, the emergence of constitutional dynamicity opens up new
avenues to foldamers with adaptive behavior.
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Yulong
full_name: Jin, Yulong
last_name: Jin
- first_name: Pradeep K
full_name: Mandal, Pradeep K
id: 6a3def15-d4b4-11ef-9fa9-a24c1f545ec3
last_name: Mandal
orcid: 0000-0001-5996-956X
- first_name: Juntian
full_name: Wu, Juntian
last_name: Wu
- first_name: Niklas
full_name: Böcher, Niklas
last_name: Böcher
- first_name: Ivan
full_name: Huc, Ivan
last_name: Huc
- first_name: Sijbren
full_name: Otto, Sijbren
last_name: Otto
citation:
ama: Jin Y, Mandal PK, Wu J, Böcher N, Huc I, Otto S. (Re-)directing oligomerization
of a single building block into two specific dynamic covalent foldamers through
pH. Journal of the American Chemical Society. 2023;145(5):2822-2829. doi:10.1021/jacs.2c09325
apa: Jin, Y., Mandal, P. K., Wu, J., Böcher, N., Huc, I., & Otto, S. (2023).
(Re-)directing oligomerization of a single building block into two specific dynamic
covalent foldamers through pH. Journal of the American Chemical Society.
American Chemical Society. https://doi.org/10.1021/jacs.2c09325
chicago: Jin, Yulong, Pradeep K Mandal, Juntian Wu, Niklas Böcher, Ivan Huc, and
Sijbren Otto. “(Re-)Directing Oligomerization of a Single Building Block into
Two Specific Dynamic Covalent Foldamers through PH.” Journal of the American
Chemical Society. American Chemical Society, 2023. https://doi.org/10.1021/jacs.2c09325.
ieee: Y. Jin, P. K. Mandal, J. Wu, N. Böcher, I. Huc, and S. Otto, “(Re-)directing
oligomerization of a single building block into two specific dynamic covalent
foldamers through pH,” Journal of the American Chemical Society, vol. 145,
no. 5. American Chemical Society, pp. 2822–2829, 2023.
ista: Jin Y, Mandal PK, Wu J, Böcher N, Huc I, Otto S. 2023. (Re-)directing oligomerization
of a single building block into two specific dynamic covalent foldamers through
pH. Journal of the American Chemical Society. 145(5), 2822–2829.
mla: Jin, Yulong, et al. “(Re-)Directing Oligomerization of a Single Building Block
into Two Specific Dynamic Covalent Foldamers through PH.” Journal of the American
Chemical Society, vol. 145, no. 5, American Chemical Society, 2023, pp. 2822–29,
doi:10.1021/jacs.2c09325.
short: Y. Jin, P.K. Mandal, J. Wu, N. Böcher, I. Huc, S. Otto, Journal of the American
Chemical Society 145 (2023) 2822–2829.
date_created: 2026-01-11T14:41:26Z
date_published: 2023-01-27T00:00:00Z
date_updated: 2026-01-20T07:15:32Z
day: '27'
ddc:
- '540'
doi: 10.1021/jacs.2c09325
extern: '1'
external_id:
pmid:
- '36705469'
has_accepted_license: '1'
intvolume: ' 145'
issue: '5'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1021/jacs.2c09325
month: '01'
oa: 1
oa_version: Published Version
page: 2822-2829
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: (Re-)directing oligomerization of a single building block into two specific
dynamic covalent foldamers through pH
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: 145
year: '2023'
...