---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
PlanS_conform: '1'
_id: '21986'
abstract:
- lang: eng
text: Over the past two decades, molecular electronics has made significant progress
toward discovering nanoscale analogues of conventional electronic components,
largely enabled by the development of the scanning tunneling microscope-based
break-junction (STM-BJ) technique. The STM-BJ technique enables precise and highly
reproducible measurement of a molecule’s electronic transport properties, making
it a powerful technique to explore physiochemical and electrochemical phenomena
that are otherwise difficult to access. It has gained substantial popularity in
the past 20 years, with experiments becoming increasingly diverse and sophisticated.
Despite the wealth of literature, an accessible, practical guide to performing
STM-BJ experiments and interpreting the data is largely absent. This tutorial
includes a brief background into the development of STM-BJ measurements, followed
by detailed explanations of instrumentation, data collection, statistical analysis,
variations on standard experiments, and some troubleshooting methods. It is aimed
at researchers looking to begin or improve STM-BJ studies in their laboratories,
graduate students and postdoctoral researchers learning the technique, and readers
seeking to critically evaluate the growing body of STM-BJ literature.
acknowledgement: We thank Michael Inkpen, Timothy Su, Masha Kamenetska, and Wanzhuo
Shi for comments and Jyotisman Hazarika for data collection. This work was supported
in part by the National Science Foundation (NSF-DMR 2241180) and by the Institute
of Science and Technology Austria.
article_processing_charge: Yes
article_type: original
author:
- first_name: Emma
full_name: York, Emma
id: 08dde91e-8e0a-11f0-9d7d-9e8d80864f16
last_name: York
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
chemrxivid: 1
citation:
ama: York E, Venkataraman L. Scanning tunneling microscope-based break-junction
technique - A tutorial. ACS Physical Chemistry Au. 2026;6(3):408-424. doi:10.1021/acsphyschemau.6c00026
apa: York, E., & Venkataraman, L. (2026). Scanning tunneling microscope-based
break-junction technique - A tutorial. ACS Physical Chemistry Au. American
Chemical Society. https://doi.org/10.1021/acsphyschemau.6c00026
chicago: York, Emma, and Latha Venkataraman. “Scanning Tunneling Microscope-Based
Break-Junction Technique - A Tutorial.” ACS Physical Chemistry Au. American
Chemical Society, 2026. https://doi.org/10.1021/acsphyschemau.6c00026.
ieee: E. York and L. Venkataraman, “Scanning tunneling microscope-based break-junction
technique - A tutorial,” ACS Physical Chemistry Au, vol. 6, no. 3. American
Chemical Society, pp. 408–424, 2026.
ista: York E, Venkataraman L. 2026. Scanning tunneling microscope-based break-junction
technique - A tutorial. ACS Physical Chemistry Au. 6(3), 408–424.
mla: York, Emma, and Latha Venkataraman. “Scanning Tunneling Microscope-Based Break-Junction
Technique - A Tutorial.” ACS Physical Chemistry Au, vol. 6, no. 3, American
Chemical Society, 2026, pp. 408–24, doi:10.1021/acsphyschemau.6c00026.
short: E. York, L. Venkataraman, ACS Physical Chemistry Au 6 (2026) 408–424.
corr_author: '1'
das_tickbox: '1'
date_created: 2026-06-10T07:38:41Z
date_published: 2026-05-04T00:00:00Z
date_updated: 2026-06-22T06:19:21Z
day: '04'
ddc:
- '540'
department:
- _id: LaVe
doi: 10.1021/acsphyschemau.6c00026
external_id:
chemrxivid:
- 10.26434/chemrxiv.15000474/v1
pmid:
- '42221941'
file:
- access_level: open_access
checksum: 1dc16bdfb1c1cd3acde802f4350cb42a
content_type: application/pdf
creator: dernst
date_created: 2026-06-19T06:31:16Z
date_updated: 2026-06-19T06:31:16Z
file_id: '22020'
file_name: 2026_ACSPhysChem_York.pdf
file_size: 11251172
relation: main_file
success: 1
file_date_updated: 2026-06-19T06:31:16Z
fulldoi: https://doi.org/10.1021/acsphyschemau.6c00026
has_accepted_license: '1'
intvolume: ' 6'
issue: '3'
language:
- iso: eng
license: https://creativecommons.org/licenses/by/4.0/
month: '05'
oa: 1
oa_version: Published Version
page: 408-424
pmid: 1
publication: ACS Physical Chemistry Au
publication_identifier:
eissn:
- 2694-2445
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Scanning tunneling microscope-based break-junction technique - A tutorial
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 6
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '21980'
abstract:
- lang: eng
text: Despite significant progress in the field of molecular electronics over the
last two decades, the quantitative prediction of metal-molecule-metal junction
conductance remains a challenge. The standard computational framework combines
density functional theory (DFT) with nonequilibrium Green’s functions (NEGF) using
low-rung exchange-correlation functionals such as PBE, which overestimate the
conductances. More advanced correction methods exist but require complex workflows
and high computational cost, limiting their accessibility. Here, we introduce
a physically motivated approach that approximates results obtained with high-rung
functionals. Our method fits the PBE-calculated transmission to a Breit-Wigner
form and subsequently refines the fit parameters using molecular orbital energies
and metal densities of states computed for the isolated subsystems with high-rung
functionals. This approach is applicable to a broad range of molecular junctions
yielding conductance values in quantitative agreement with experiments. Our approach
is simple, low-cost, and accurate, making it well-suited for routine and large-scale
prediction of single-molecule junction conductance.
acknowledgement: This work was supported primarily by the Institute of Science and
Technology Austria. L.V. was supported in part by the National Science Foundation
(No. NSF-DMR 2241180). Z.-F.L. was supported by an NSF CAREER Award, No. DMR-2044552
and an Alfred P. Sloan Research Fellowship, No. FG-2024-21750.
article_processing_charge: Yes (via OA deal)
article_type: letter_note
author:
- first_name: Artem
full_name: Gulyaev, Artem
id: 83ed7901-7380-11f0-bf20-a0788d5e654d
last_name: Gulyaev
- first_name: Jyotisman
full_name: Hazarika, Jyotisman
id: d87714c4-663d-11f0-bd06-caece19833e5
last_name: Hazarika
orcid: 0009-0007-2542-7878
- first_name: Zhen-Fei
full_name: Liu, Zhen-Fei
last_name: Liu
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
chemrxivid: 1
citation:
ama: Gulyaev A, Hazarika J, Liu Z-F, Venkataraman L. A computationally efficient
and accurate method for predicting conductance of single-molecule junctions. Nano
Letters. 2026;26(22):7429–7434. doi:10.1021/acs.nanolett.6c01462
apa: Gulyaev, A., Hazarika, J., Liu, Z.-F., & Venkataraman, L. (2026). A computationally
efficient and accurate method for predicting conductance of single-molecule junctions.
Nano Letters. American Chemical Society. https://doi.org/10.1021/acs.nanolett.6c01462
chicago: Gulyaev, Artem, Jyotisman Hazarika, Zhen-Fei Liu, and Latha Venkataraman.
“A Computationally Efficient and Accurate Method for Predicting Conductance of
Single-Molecule Junctions.” Nano Letters. American Chemical Society, 2026.
https://doi.org/10.1021/acs.nanolett.6c01462.
ieee: A. Gulyaev, J. Hazarika, Z.-F. Liu, and L. Venkataraman, “A computationally
efficient and accurate method for predicting conductance of single-molecule junctions,”
Nano Letters, vol. 26, no. 22. American Chemical Society, pp. 7429–7434,
2026.
ista: Gulyaev A, Hazarika J, Liu Z-F, Venkataraman L. 2026. A computationally efficient
and accurate method for predicting conductance of single-molecule junctions. Nano
Letters. 26(22), 7429–7434.
mla: Gulyaev, Artem, et al. “A Computationally Efficient and Accurate Method for
Predicting Conductance of Single-Molecule Junctions.” Nano Letters, vol.
26, no. 22, American Chemical Society, 2026, pp. 7429–7434, doi:10.1021/acs.nanolett.6c01462.
short: A. Gulyaev, J. Hazarika, Z.-F. Liu, L. Venkataraman, Nano Letters 26 (2026)
7429–7434.
corr_author: '1'
das_tickbox: '1'
date_created: 2026-06-10T07:27:19Z
date_published: 2026-06-01T00:00:00Z
date_updated: 2026-07-28T09:57:28Z
day: '01'
ddc:
- '540'
department:
- _id: LaVe
- _id: GradSch
doi: 10.1021/acs.nanolett.6c01462
external_id:
chemrxivid:
- 10.26434/chemrxiv.15001696
pmid:
- '42223342'
file:
- access_level: open_access
checksum: 897551374cac28e0db26dcb0b676b8e7
content_type: application/pdf
creator: dernst
date_created: 2026-06-16T09:11:35Z
date_updated: 2026-06-16T09:11:35Z
file_id: '22013'
file_name: 2026_NanoLetters_Gulyaev.pdf
file_size: 3362800
relation: main_file
success: 1
file_date_updated: 2026-06-16T09:11:35Z
fulldoi: https://doi.org/10.1021/acs.nanolett.6c01462
has_accepted_license: '1'
intvolume: ' 26'
issue: '22'
language:
- iso: eng
month: '06'
oa: 1
oa_version: Published Version
page: 7429–7434
pmid: 1
publication: Nano Letters
publication_identifier:
eissn:
- 1530-6992
issn:
- 1530-6984
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: A computationally efficient and accurate method for predicting conductance
of 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: 26
year: '2026'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '22711'
abstract:
- lang: eng
text: When charge flows through a molecular circuit, it induces a magnetic field
that allows the circuit to behave as a nanoscale electromagnet. However, in single-molecule
circuits this magnetic field is usually weak. Here we show that radially π-conjugated
carbon structures can support amplified circulating currents that generate local
magnetic fields. Within tight-binding and density functional theory (DFT) frameworks,
we first study cycloparaphenylene (CPP) junctions where both electrodes are attached
to the same phenylene unit on the nanohoop. We observe an energy-dependent ring
current component that traverses the whole macrocycle by mapping the local current
density. Importantly, we find that destructive interference near degenerate resonances
can reverse the ring current direction and amplify it strongly relative to the
source–drain current. We show that this interference-driven design principle is
general, and also carries over to C60 junctions. In fullerene, lower-lying degenerate
resonances are more easily accessible through electrostatic gating, reaching a
magnetic field of 14.2 mT under a 100 mV source–drain bias. This work thus provides
new insights into ring currents in radially π-conjugated carbon structures and
highlights their potential as design platforms for single-molecule electromagnets.
acknowledgement: The authors thank Jascha Repp from the University of Regensburg for
helpful discussions. This paper is dedicated to the memory of Prof. Mark Ratner
in appreciation of the encouragement offered many years ago, and whose influence
had endured ever since. This work was supported by the National Science Foundation
under grant NSF-DMR 2241180 and the Institute of Science and Technology Austria.
The collaboration between L.V., R.K., and F.E. was supported by the Humboldt Foundation.
This research was funded in part by the Austrian Science Fund (FWF) [10.55776/COE5]
(Cluster of Excellence MECS).
article_number: '7916'
article_processing_charge: Yes
article_type: original
author:
- first_name: Wanzhuo
full_name: Shi, Wanzhuo
id: a3010425-87c8-11f0-8106-bec32bea74da
last_name: Shi
- first_name: Richard
full_name: Korytár, Richard
last_name: Korytár
- first_name: Ferdinand
full_name: Evers, Ferdinand
last_name: Evers
- first_name: John D.
full_name: Tovar, John D.
last_name: Tovar
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Shi W, Korytár R, Evers F, Tovar JD, Venkataraman L. Designing effective single-molecule
electromagnets with radially π-conjugated carbon structures. Nature Communications.
2026;17. doi:10.1038/s41467-026-74365-6
apa: Shi, W., Korytár, R., Evers, F., Tovar, J. D., & Venkataraman, L. (2026).
Designing effective single-molecule electromagnets with radially π-conjugated
carbon structures. Nature Communications. Springer Nature. https://doi.org/10.1038/s41467-026-74365-6
chicago: Shi, Wanzhuo, Richard Korytár, Ferdinand Evers, John D. Tovar, and Latha
Venkataraman. “Designing Effective Single-Molecule Electromagnets with Radially
π-Conjugated Carbon Structures.” Nature Communications. Springer Nature,
2026. https://doi.org/10.1038/s41467-026-74365-6.
ieee: W. Shi, R. Korytár, F. Evers, J. D. Tovar, and L. Venkataraman, “Designing
effective single-molecule electromagnets with radially π-conjugated carbon structures,”
Nature Communications, vol. 17. Springer Nature, 2026.
ista: Shi W, Korytár R, Evers F, Tovar JD, Venkataraman L. 2026. Designing effective
single-molecule electromagnets with radially π-conjugated carbon structures. Nature
Communications. 17, 7916.
mla: Shi, Wanzhuo, et al. “Designing Effective Single-Molecule Electromagnets with
Radially π-Conjugated Carbon Structures.” Nature Communications, vol. 17,
7916, Springer Nature, 2026, doi:10.1038/s41467-026-74365-6.
short: W. Shi, R. Korytár, F. Evers, J.D. Tovar, L. Venkataraman, Nature Communications
17 (2026).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: The data generated in this study have been deposited in
the Code Ocean capsule. The capsule contains the FHI-aims and AITRANSS output matrices
used for post-processing, precomputed cache files, and optimized atomic coordinate
files. These data are sufficient to reproduce the results reported in the paper.
The code used to reproduce the local-current and magnetic-field analyses is available
in the Code Ocean capsule. The capsule includes Python scripts for post-processing
DFT output matrices and Mathematica notebooks for tight-binding calculations and
reproducing visualizations.
date_created: 2026-08-16T22:01:42Z
date_published: 2026-08-06T00:00:00Z
date_updated: 2026-09-16T07:38:44Z
day: '06'
ddc:
- '530'
department:
- _id: LaVe
doi: 10.1038/s41467-026-74365-6
external_id:
pmid:
- '42277037'
file:
- access_level: open_access
checksum: 3f578b67037425a7c5d21922807b23df
content_type: application/pdf
creator: dernst
date_created: 2026-08-20T06:33:50Z
date_updated: 2026-08-20T06:33:50Z
file_id: '22741'
file_name: 2026_NatureComm_Shi.pdf
file_size: 1790013
relation: main_file
success: 1
file_date_updated: 2026-08-20T06:33:50Z
fulldoi: https://doi.org/10.1038/s41467-026-74365-6
has_accepted_license: '1'
intvolume: ' 17'
language:
- iso: eng
license: https://creativecommons.org/licenses/by-nc-nd/4.0/
month: '08'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: a07c44b9-b033-11f1-8138-d55edbd80687
grant_number: COE05
name: Materials for Energy Conversion and Storage (Venkataraman)
publication: Nature Communications
publication_identifier:
eissn:
- 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Designing effective single-molecule electromagnets with radially π-conjugated
carbon structures
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: 17
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '22975'
abstract:
- lang: eng
text: Conjugated molecules with diradical character have emerged as promising building
blocks for high-conductance single-molecule electronics because of their behavior
as 1D topological insulators. However, the impact of antiaromaticity on these
radical-based edge states has not been explored. Here, we introduce thiophene-based
molecular wires that exhibit intrinsic diradical character in their ground state
under ambient conditions and systematically investigate how their conductance
responds to changes in aromaticity upon the oxidation of fluorene-based flanking
moieties. Using scanning tunneling microscopy-based break junction (STM-BJ) techniques,
we show that the conductance increases with molecular length in the neutral state,
supporting one-dimensional topological behavior. We further examine the effect
of oxidation on conductance through three complementary methods, revealing substantial
conductance enhancements that we attribute to an increase in the antiaromatic
character of the wires. Together, these findings establish a rational design strategy
for highly conducting, electrochemically switchable molecular junctions, with
implications for single-molecule electronics.
acknowledgement: This work was supported in part by the National Science Foundation
under grant DMR-2241180 and the Institute of Science and Technology Austria. L.M.C.
thanks the National Science Foundation for funding under award DMR-2453907. Open
access funding provided by Institute of Science and Technology Austria.
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Woojung
full_name: Lee, Woojung
last_name: Lee
- first_name: Wanzhuo
full_name: Shi, Wanzhuo
id: a3010425-87c8-11f0-8106-bec32bea74da
last_name: Shi
- first_name: Junho
full_name: Kwon, Junho
last_name: Kwon
- first_name: Jonathan
full_name: Low, Jonathan
last_name: Low
- first_name: Sujun
full_name: Wei, Sujun
last_name: Wei
- first_name: Xiaodong
full_name: Yin, Xiaodong
last_name: Yin
- first_name: Luis M.
full_name: Campos, Luis M.
last_name: Campos
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Lee W, Shi W, Kwon J, et al. Redox-driven antiaromaticity enables multistate
conductancein 1D topological insulators. Journal of the AmericanChemical Society.
2026;148(37):40536–40542. doi:10.1021/jacs.6c15721
apa: Lee, W., Shi, W., Kwon, J., Low, J., Wei, S., Yin, X., … Venkataraman, L. (2026).
Redox-driven antiaromaticity enables multistate conductancein 1D topological insulators.
Journal of the AmericanChemical Society. American Chemical Society. https://doi.org/10.1021/jacs.6c15721
chicago: Lee, Woojung, Wanzhuo Shi, Junho Kwon, Jonathan Low, Sujun Wei, Xiaodong
Yin, Luis M. Campos, and Latha Venkataraman. “Redox-Driven Antiaromaticity Enables
Multistate Conductancein 1D Topological Insulators.” Journal of the AmericanChemical
Society. American Chemical Society, 2026. https://doi.org/10.1021/jacs.6c15721.
ieee: W. Lee et al., “Redox-driven antiaromaticity enables multistate conductancein
1D topological insulators,” Journal of the AmericanChemical Society, vol.
148, no. 37. American Chemical Society, pp. 40536–40542, 2026.
ista: Lee W, Shi W, Kwon J, Low J, Wei S, Yin X, Campos LM, Venkataraman L. 2026.
Redox-driven antiaromaticity enables multistate conductancein 1D topological insulators.
Journal of the AmericanChemical Society. 148(37), 40536–40542.
mla: Lee, Woojung, et al. “Redox-Driven Antiaromaticity Enables Multistate Conductancein
1D Topological Insulators.” Journal of the AmericanChemical Society, vol.
148, no. 37, American Chemical Society, 2026, pp. 40536–40542, doi:10.1021/jacs.6c15721.
short: W. Lee, W. Shi, J. Kwon, J. Low, S. Wei, X. Yin, L.M. Campos, L. Venkataraman,
Journal of the AmericanChemical Society 148 (2026) 40536–40542.
corr_author: '1'
das_tickbox: '0'
date_created: 2026-09-22T05:46:30Z
date_published: 2026-09-07T00:00:00Z
date_updated: 2026-10-06T13:14:11Z
day: '07'
ddc:
- '540'
department:
- _id: LaVe
doi: 10.1021/jacs.6c15721
file:
- access_level: open_access
checksum: 91f85ec18e571a602d2fec942825c9d2
content_type: application/pdf
creator: dernst
date_created: 2026-10-06T13:10:49Z
date_updated: 2026-10-06T13:10:49Z
file_id: '23065'
file_name: 2026_JACS_LeeWoojung.pdf
file_size: 3646582
relation: main_file
success: 1
file_date_updated: 2026-10-06T13:10:49Z
fulldoi: https://doi.org/10.1021/jacs.6c15721
has_accepted_license: '1'
intvolume: ' 148'
issue: '37'
language:
- iso: eng
month: '09'
oa: 1
oa_version: Published Version
page: 40536–40542
publication: Journal of the AmericanChemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Redox-driven antiaromaticity enables multistate conductancein 1D topological
insulators
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: 148
year: '2026'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
PlanS_conform: '1'
_id: '23111'
abstract:
- lang: eng
text: In single-molecule electronics, 4,4′-bipyridine is a well-characterized molecule
that serves both as a fundamental testbed for developing experimental methodologies
and showcases the complex behaviors expected from molecular electronic components.
In break junction experiments, it is generally understood to exhibit a high- and
a low-conductance state that are attributed to a tilted and stretched single-molecule
configuration. Despite this established view, we suggest a supramolecular origin
for these conductance states that has not previously been considered. Our findings
indicate that the high- and low-conductance states may arise from the presence
of two molecules and one molecule, respectively, challenging the conventional
interpretation. Using a state-of-the-art machine learning force field called the
neuroevolution potential, we find that the conventional interpretation of a tilted
and stretched configuration is inconsistent with our simulations. Instead, our
results suggest that the presence of two molecules promotes junction geometries
and gold rearrangements that stabilize a high-conductance state whose transmission
exceeds twice that of the low-conductance state. Furthermore, we compare this
interpretation to the existing literature of diverse experimental data on 4,4′-bipyridine
in break junctions and find that it is consistent with the broader body of experimental
evidence. Our results highlight the structural complexity of molecular behavior
within break junctions, suggesting even more complex dynamics than originally
anticipated. In this light, a broader examination of the dynamics of molecules
in single-molecule break junctions with machine learning-assisted molecular dynamics
is warranted.
acknowledgement: The authors thank Latha Venkataraman for fruitful discussions about
the main results of this paper. This project has received funding from the European
Research Council (ERC) under the European Union’s Horizon 2020 research and innovation
programme (grant agreement No. 865870). Junfeng Lin thanks the Institute of Science
and Technology Austria for support.
article_processing_charge: Yes
article_type: original
author:
- first_name: William
full_name: Bro-Jørgensen, William
last_name: Bro-Jørgensen
- first_name: Junfeng
full_name: Lin, Junfeng
id: a25c6e57-a657-11ef-8665-c4906b069ffc
last_name: Lin
- first_name: Joseph M.
full_name: Hamill, Joseph M.
last_name: Hamill
- first_name: Gemma C.
full_name: Solomon, Gemma C.
last_name: Solomon
chemrxivid: 1
citation:
ama: 'Bro-Jørgensen W, Lin J, Hamill JM, Solomon GC. Machine learning-enhanced molecular
dynamics of 4,4′-bipyridinein a break junction: A supramolecular origin of the
high conductance. ACS Nanoscience Au. 2026;6(4):662-673. doi:10.1021/acsnanoscienceau.6c00052'
apa: 'Bro-Jørgensen, W., Lin, J., Hamill, J. M., & Solomon, G. C. (2026). Machine
learning-enhanced molecular dynamics of 4,4′-bipyridinein a break junction: A
supramolecular origin of the high conductance. ACS Nanoscience Au. American
Chemical Society. https://doi.org/10.1021/acsnanoscienceau.6c00052'
chicago: 'Bro-Jørgensen, William, Junfeng Lin, Joseph M. Hamill, and Gemma C. Solomon.
“Machine Learning-Enhanced Molecular Dynamics of 4,4′-Bipyridinein a Break Junction:
A Supramolecular Origin of the High Conductance.” ACS Nanoscience Au. American
Chemical Society, 2026. https://doi.org/10.1021/acsnanoscienceau.6c00052.'
ieee: 'W. Bro-Jørgensen, J. Lin, J. M. Hamill, and G. C. Solomon, “Machine learning-enhanced
molecular dynamics of 4,4′-bipyridinein a break junction: A supramolecular origin
of the high conductance,” ACS Nanoscience Au, vol. 6, no. 4. American Chemical
Society, pp. 662–673, 2026.'
ista: 'Bro-Jørgensen W, Lin J, Hamill JM, Solomon GC. 2026. Machine learning-enhanced
molecular dynamics of 4,4′-bipyridinein a break junction: A supramolecular origin
of the high conductance. ACS Nanoscience Au. 6(4), 662–673.'
mla: 'Bro-Jørgensen, William, et al. “Machine Learning-Enhanced Molecular Dynamics
of 4,4′-Bipyridinein a Break Junction: A Supramolecular Origin of the High Conductance.”
ACS Nanoscience Au, vol. 6, no. 4, American Chemical Society, 2026, pp.
662–73, doi:10.1021/acsnanoscienceau.6c00052.'
short: W. Bro-Jørgensen, J. Lin, J.M. Hamill, G.C. Solomon, ACS Nanoscience Au 6
(2026) 662–673.
das_tickbox: '1'
dataavailabilitystatement: 'Input and output files for the MD trajectories are available
in our ioChem-BD repository (85) and can be accessed here: 10.19061/iochem-bd-9-14.
Raw data for all MD trajectories are available here: 10.17894/ucph.78aa9ec7-d132-447f-aaf0-8e6e5d59d8ea'
date_created: 2026-10-12T12:01:45Z
date_published: 2026-08-19T00:00:00Z
date_updated: 2026-10-14T07:09:01Z
day: '19'
ddc:
- '540'
department:
- _id: LaVe
doi: 10.1021/acsnanoscienceau.6c00052
external_id:
chemrxivid:
- 10.26434/chemrxiv-2025-wt6rd/v2
pmid:
- '42630769'
file:
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checksum: 87cc93f52ba508a7d19d7c03e9ef55cb
content_type: application/pdf
creator: dernst
date_created: 2026-10-14T07:07:43Z
date_updated: 2026-10-14T07:07:43Z
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file_size: 6463446
relation: main_file
success: 1
file_date_updated: 2026-10-14T07:07:43Z
fulldoi: https://doi.org/10.1021/acsnanoscienceau.6c00052
has_accepted_license: '1'
intvolume: ' 6'
issue: '4'
language:
- iso: eng
month: '08'
oa: 1
oa_version: Published Version
page: 662-673
pmid: 1
publication: ACS Nanoscience Au
publication_identifier:
issn:
- 2694-2496
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: 'Machine learning-enhanced molecular dynamics of 4,4′-bipyridinein a break
junction: A supramolecular origin of the high conductance'
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 6
year: '2026'
...
---
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
fulldoi: https://doi.org/10.1021/jacs.5c08517
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_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20221'
abstract:
- lang: eng
text: We describe the design, synthesis, and single-molecule junction conductance
of π-electron molecules bearing both radial and linear π-conjugation pathways,
whereby cycloparaphenylene (CPP) radial cores are π-extended linearly with aryl
alkyne substituents as models for previously reported CPP-arylene ethynylene conjugated
polymers. Although radially and linearly conjugated molecules have been studied
previously in isolation as junction-bridging molecular electronic units, this
is the first study to examine molecules where both topologies are operative. Our
results reveal that the presence of radial CPP components within the junction-spanning
pathway leads to a reduction in the conductance of the backbone compared to model
linear phenyl substituents. Through tight-binding and DFT-based calculations,
we attribute this conductance change to intramolecular van der Waals (vdW) interactions
between the CPP ring and the junction-spanning arylene-ethynylene molecular backbone.
These interactions induce changes in the dihedral angles of the backbone, leading
to a reduced overlap of π orbitals within the molecular junction.
acknowledgement: We thank Prof. Volker Blum for useful discussions. We thank the Department
of Energy Office of Basic Energy Science (DE-SC0019017) and 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.
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Wanzhuo
full_name: Shi, Wanzhuo
id: a3010425-87c8-11f0-8106-bec32bea74da
last_name: Shi
- first_name: Mengjiao
full_name: Wang, Mengjiao
last_name: Wang
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
- first_name: John D.
full_name: Tovar, John D.
last_name: Tovar
citation:
ama: Shi W, Wang M, Venkataraman L, Tovar JD. Single-molecule conductance through
hybrid radially and linearly π-conjugated macromolecules reveals an unusual intramolecular
π-interaction. Nano Letters. 2025;25(31):12101-12106. doi:10.1021/acs.nanolett.5c03693
apa: Shi, W., Wang, M., Venkataraman, L., & Tovar, J. D. (2025). Single-molecule
conductance through hybrid radially and linearly π-conjugated macromolecules reveals
an unusual intramolecular π-interaction. Nano Letters. American Chemical
Society. https://doi.org/10.1021/acs.nanolett.5c03693
chicago: Shi, Wanzhuo, Mengjiao Wang, Latha Venkataraman, and John D. Tovar. “Single-Molecule
Conductance through Hybrid Radially and Linearly π-Conjugated Macromolecules Reveals
an Unusual Intramolecular π-Interaction.” Nano Letters. American Chemical
Society, 2025. https://doi.org/10.1021/acs.nanolett.5c03693.
ieee: W. Shi, M. Wang, L. Venkataraman, and J. D. Tovar, “Single-molecule conductance
through hybrid radially and linearly π-conjugated macromolecules reveals an unusual
intramolecular π-interaction,” Nano Letters, vol. 25, no. 31. American
Chemical Society, pp. 12101–12106, 2025.
ista: Shi W, Wang M, Venkataraman L, Tovar JD. 2025. Single-molecule conductance
through hybrid radially and linearly π-conjugated macromolecules reveals an unusual
intramolecular π-interaction. Nano Letters. 25(31), 12101–12106.
mla: Shi, Wanzhuo, et al. “Single-Molecule Conductance through Hybrid Radially and
Linearly π-Conjugated Macromolecules Reveals an Unusual Intramolecular π-Interaction.”
Nano Letters, vol. 25, no. 31, American Chemical Society, 2025, pp. 12101–06,
doi:10.1021/acs.nanolett.5c03693.
short: W. Shi, M. Wang, L. Venkataraman, J.D. Tovar, Nano Letters 25 (2025) 12101–12106.
corr_author: '1'
date_created: 2025-08-24T22:01:30Z
date_published: 2025-07-24T00:00:00Z
date_updated: 2025-09-30T14:23:39Z
day: '24'
ddc:
- '540'
department:
- _id: LaVe
doi: 10.1021/acs.nanolett.5c03693
external_id:
isi:
- '001537145800001'
pmid:
- '40707400'
file:
- access_level: open_access
checksum: bfc167d8904c0c47c3de2a8d0ec699d5
content_type: application/pdf
creator: dernst
date_created: 2025-09-02T06:50:11Z
date_updated: 2025-09-02T06:50:11Z
file_id: '20269'
file_name: 2025_NanoLetters_Shi.pdf
file_size: 3212706
relation: main_file
success: 1
file_date_updated: 2025-09-02T06:50:11Z
fulldoi: https://doi.org/10.1021/acs.nanolett.5c03693
has_accepted_license: '1'
intvolume: ' 25'
isi: 1
issue: '31'
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
page: 12101-12106
pmid: 1
publication: Nano Letters
publication_identifier:
eissn:
- 1530-6992
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Single-molecule conductance through hybrid radially and linearly π-conjugated
macromolecules reveals an unusual intramolecular π-interaction
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: 25
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20331'
abstract:
- lang: eng
text: Here, we present a foundational investigation of charge transport through
three BODIPY-based molecules using the scanning tunneling microscope–break junction
(STM-BJ) technique. We demonstrate that molecular conductance through the BODIPY
core can be measured by introducing aurophilic linkers at the 2,6-positions. By
varying these linkers, we systematically modulate the frontier molecular orbital
energies and fine-tune transport behavior. Our experimental results are supported
by DFT-based calculations, which feature a new computationally efficient correction
to standard PBE-level transmission predictions. Together, these findings establish
the viability of BODIPY-based systems for molecular junction applications and
lay the groundwork for future studies of their single-molecule optoelectronic
properties.
acknowledged_ssus:
- _id: LifeSc
- _id: MassSpec
acknowledgement: We thank the National Science Foundation (No. NSF-DMR 2241180) for
supporting this research. Synthetic work at Columbia was funded in part by the Air
Force Office of Scientific Research (AFOSR), under Grant No. FA9550-22-1-0389. The
cryoprobe on the 500 MHz NMR instrument used in this research at Columbia was purchased
through the NIH Award No. S10OD026749. This work was supported in part by the Institute
of Science and Technology Austria. HRMS sample preparation, analysis, and data evaluation
were performed by Aikaterina Paraskevopoulou, Mass Spec Service, LSF, ISTA.
article_processing_charge: Yes (via OA deal)
article_type: letter_note
author:
- first_name: Emma
full_name: York, Emma
id: 08dde91e-8e0a-11f0-9d7d-9e8d80864f16
last_name: York
- first_name: Ilana
full_name: Stone, Ilana
last_name: Stone
- first_name: Wanzhuo
full_name: Shi, Wanzhuo
id: a3010425-87c8-11f0-8106-bec32bea74da
last_name: Shi
- first_name: Xavier
full_name: Roy, Xavier
last_name: Roy
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: York E, Stone I, Shi W, Roy X, Venkataraman L. Tuning conductance in BODIPY-based
single-molecule junctions. Nano Letters. 2025;25(36):13697-13702. doi:10.1021/acs.nanolett.5c03764
apa: York, E., Stone, I., Shi, W., Roy, X., & Venkataraman, L. (2025). Tuning
conductance in BODIPY-based single-molecule junctions. Nano Letters. American
Chemical Society. https://doi.org/10.1021/acs.nanolett.5c03764
chicago: York, Emma, Ilana Stone, Wanzhuo Shi, Xavier Roy, and Latha Venkataraman.
“Tuning Conductance in BODIPY-Based Single-Molecule Junctions.” Nano Letters.
American Chemical Society, 2025. https://doi.org/10.1021/acs.nanolett.5c03764.
ieee: E. York, I. Stone, W. Shi, X. Roy, and L. Venkataraman, “Tuning conductance
in BODIPY-based single-molecule junctions,” Nano Letters, vol. 25, no.
36. American Chemical Society, pp. 13697–13702, 2025.
ista: York E, Stone I, Shi W, Roy X, Venkataraman L. 2025. Tuning conductance in
BODIPY-based single-molecule junctions. Nano Letters. 25(36), 13697–13702.
mla: York, Emma, et al. “Tuning Conductance in BODIPY-Based Single-Molecule Junctions.”
Nano Letters, vol. 25, no. 36, American Chemical Society, 2025, pp. 13697–702,
doi:10.1021/acs.nanolett.5c03764.
short: E. York, I. Stone, W. Shi, X. Roy, L. Venkataraman, Nano Letters 25 (2025)
13697–13702.
corr_author: '1'
das_tickbox: '1'
date_created: 2025-09-10T05:48:29Z
date_published: 2025-08-25T00:00:00Z
date_updated: 2026-07-28T09:53:54Z
day: '25'
ddc:
- '540'
department:
- _id: LaVe
doi: 10.1021/acs.nanolett.5c03764
external_id:
isi:
- '001557017200001'
pmid:
- '40855728'
file:
- access_level: open_access
checksum: bac881601e1f33c3cf8f51d50b958e68
content_type: application/pdf
creator: dernst
date_created: 2025-12-30T09:39:44Z
date_updated: 2025-12-30T09:39:44Z
file_id: '20910'
file_name: 2025_NanoLetters_York.pdf
file_size: 3144989
relation: main_file
success: 1
file_date_updated: 2025-12-30T09:39:44Z
fulldoi: https://doi.org/10.1021/acs.nanolett.5c03764
has_accepted_license: '1'
intvolume: ' 25'
isi: 1
issue: '36'
language:
- iso: eng
month: '08'
oa: 1
oa_version: Published Version
page: 13697-13702
pmid: 1
publication: Nano Letters
publication_identifier:
eissn:
- 1530-6992
issn:
- 1530-6984
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Tuning conductance in BODIPY-based 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: 25
year: '2025'
...