---
_id: '13404'
abstract:
- lang: eng
text: In the past few years, spiropyran has emerged as the molecule-of-choice for
the construction of novel dynamic materials. This unique molecular switch undergoes
structural isomerisation in response to a variety of orthogonal stimuli, e.g.
light, temperature, metal ions, redox potential, and mechanical stress. Incorporation
of this switch onto macromolecular supports or inorganic scaffolds allows for
the creation of robust dynamic materials. This review discusses the synthesis,
switching conditions, and use of dynamic materials in which spiropyran has been
attached to the surfaces of polymers, biomacromolecules, inorganic nanoparticles,
as well as solid surfaces. The resulting materials show fascinating properties
whereby the state of the switch intimately affects a multitude of useful properties
of the support. The utility of the spiropyran switch will undoubtedly endow these
materials with far-reaching applications in the near future.
article_processing_charge: No
article_type: original
author:
- first_name: Rafal
full_name: Klajn, Rafal
id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b
last_name: Klajn
citation:
ama: Klajn R. Spiropyran-based dynamic materials. Chemical Society Reviews.
2014;43(1):148-184. doi:10.1039/c3cs60181a
apa: Klajn, R. (2014). Spiropyran-based dynamic materials. Chemical Society Reviews.
Royal Society of Chemistry. https://doi.org/10.1039/c3cs60181a
chicago: Klajn, Rafal. “Spiropyran-Based Dynamic Materials.” Chemical Society
Reviews. Royal Society of Chemistry, 2014. https://doi.org/10.1039/c3cs60181a.
ieee: R. Klajn, “Spiropyran-based dynamic materials,” Chemical Society Reviews,
vol. 43, no. 1. Royal Society of Chemistry, pp. 148–184, 2014.
ista: Klajn R. 2014. Spiropyran-based dynamic materials. Chemical Society Reviews.
43(1), 148–184.
mla: Klajn, Rafal. “Spiropyran-Based Dynamic Materials.” Chemical Society Reviews,
vol. 43, no. 1, Royal Society of Chemistry, 2014, pp. 148–84, doi:10.1039/c3cs60181a.
short: R. Klajn, Chemical Society Reviews 43 (2014) 148–184.
date_created: 2023-08-01T09:47:03Z
date_published: 2014-01-27T00:00:00Z
date_updated: 2024-10-14T12:20:49Z
day: '27'
doi: 10.1039/c3cs60181a
extern: '1'
external_id:
pmid:
- '23979515'
intvolume: ' 43'
issue: '1'
keyword:
- General Chemistry
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1039/C3CS60181A
month: '01'
oa: 1
oa_version: Published Version
page: 148-184
pmid: 1
publication: Chemical Society Reviews
publication_identifier:
eissn:
- 1460-4744
issn:
- 0306-0012
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
scopus_import: '1'
status: public
title: Spiropyran-based dynamic materials
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 43
year: '2014'
...
---
_id: '1375'
abstract:
- lang: eng
text: 'We consider directed graphs where each edge is labeled with an integer weight
and study the fundamental algorithmic question of computing the value of a cycle
with minimum mean weight. Our contributions are twofold: (1) First we show that
the algorithmic question is reducible to the problem of a logarithmic number of
min-plus matrix multiplications of n×n-matrices, where n is the number of vertices
of the graph. (2) Second, when the weights are nonnegative, we present the first
(1+ε)-approximation algorithm for the problem and the running time of our algorithm
is Õ(nωlog3(nW/ε)/ε),1 where O(nω) is the time required for the classic n×n-matrix
multiplication and W is the maximum value of the weights. With an additional O(log(nW/ε))
factor in space a cycle with approximately optimal weight can be computed within
the same time bound.'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Krishnendu
full_name: Chatterjee, Krishnendu
id: 2E5DCA20-F248-11E8-B48F-1D18A9856A87
last_name: Chatterjee
orcid: 0000-0002-4561-241X
- first_name: Monika H
full_name: Henzinger, Monika H
id: 540c9bbd-f2de-11ec-812d-d04a5be85630
last_name: Henzinger
orcid: 0000-0002-5008-6530
- first_name: Sebastian
full_name: Krinninger, Sebastian
last_name: Krinninger
- first_name: Veronika
full_name: Loitzenbauer, Veronika
last_name: Loitzenbauer
- first_name: Michael
full_name: Raskin, Michael
last_name: Raskin
citation:
ama: Chatterjee K, Henzinger M, Krinninger S, Loitzenbauer V, Raskin M. Approximating
the minimum cycle mean. Theoretical Computer Science. 2014;547(C):104-116.
doi:10.1016/j.tcs.2014.06.031
apa: Chatterjee, K., Henzinger, M., Krinninger, S., Loitzenbauer, V., & Raskin,
M. (2014). Approximating the minimum cycle mean. Theoretical Computer Science.
Elsevier. https://doi.org/10.1016/j.tcs.2014.06.031
chicago: Chatterjee, Krishnendu, Monika Henzinger, Sebastian Krinninger, Veronika
Loitzenbauer, and Michael Raskin. “Approximating the Minimum Cycle Mean.” Theoretical
Computer Science. Elsevier, 2014. https://doi.org/10.1016/j.tcs.2014.06.031.
ieee: K. Chatterjee, M. Henzinger, S. Krinninger, V. Loitzenbauer, and M. Raskin,
“Approximating the minimum cycle mean,” Theoretical Computer Science, vol.
547, no. C. Elsevier, pp. 104–116, 2014.
ista: Chatterjee K, Henzinger M, Krinninger S, Loitzenbauer V, Raskin M. 2014. Approximating
the minimum cycle mean. Theoretical Computer Science. 547(C), 104–116.
mla: Chatterjee, Krishnendu, et al. “Approximating the Minimum Cycle Mean.” Theoretical
Computer Science, vol. 547, no. C, Elsevier, 2014, pp. 104–16, doi:10.1016/j.tcs.2014.06.031.
short: K. Chatterjee, M. Henzinger, S. Krinninger, V. Loitzenbauer, M. Raskin, Theoretical
Computer Science 547 (2014) 104–116.
date_created: 2018-12-11T11:51:40Z
date_published: 2014-08-28T00:00:00Z
date_updated: 2025-09-29T13:17:21Z
day: '28'
department:
- _id: KrCh
doi: 10.1016/j.tcs.2014.06.031
ec_funded: 1
external_id:
arxiv:
- '1307.4473'
isi:
- '000340694000008'
intvolume: ' 547'
isi: 1
issue: C
language:
- iso: eng
main_file_link:
- open_access: '1'
url: http://arxiv.org/abs/1307.4473
month: '08'
oa: 1
oa_version: Preprint
page: 104 - 116
project:
- _id: 2584A770-B435-11E9-9278-68D0E5697425
call_identifier: FWF
grant_number: P 23499-N23
name: Modern Graph Algorithmic Techniques in Formal Verification
- _id: 25863FF4-B435-11E9-9278-68D0E5697425
call_identifier: FWF
grant_number: S11407
name: Game Theory
- _id: 2581B60A-B435-11E9-9278-68D0E5697425
call_identifier: FP7
grant_number: '279307'
name: 'Quantitative Graph Games: Theory and Applications'
- _id: 2587B514-B435-11E9-9278-68D0E5697425
name: Microsoft Research Faculty Fellowship
publication: Theoretical Computer Science
publication_status: published
publisher: Elsevier
publist_id: '5836'
quality_controlled: '1'
scopus_import: '1'
status: public
title: Approximating the minimum cycle mean
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 547
year: '2014'
...
---
_id: '1392'
abstract:
- lang: eng
text: Fault-tolerant distributed algorithms play an important role in ensuring the
reliability of many software applications. In this paper we consider distributed
algorithms whose computations are organized in rounds. To verify the correctness
of such algorithms, we reason about (i) properties (such as invariants) of the
state, (ii) the transitions controlled by the algorithm, and (iii) the communication
graph. We introduce a logic that addresses these points, and contains set comprehensions
with cardinality constraints, function symbols to describe the local states of
each process, and a limited form of quantifier alternation to express the verification
conditions. We show its use in automating the verification of consensus algorithms.
In particular, we give a semi-decision procedure for the unsatisfiability problem
of the logic and identify a decidable fragment. We successfully applied our framework
to verify the correctness of a variety of consensus algorithms tolerant to both
benign faults (message loss, process crashes) and value faults (message corruption).
acknowledgement: Supported by the Vienna Science and Technology Fund (WWTF) through
grant PROSEED.
alternative_title:
- LNCS
author:
- first_name: Cezara
full_name: Dragoi, Cezara
id: 2B2B5ED0-F248-11E8-B48F-1D18A9856A87
last_name: Dragoi
- first_name: Thomas A
full_name: Henzinger, Thomas A
id: 40876CD8-F248-11E8-B48F-1D18A9856A87
last_name: Henzinger
orcid: 0000−0002−2985−7724
- first_name: Helmut
full_name: Veith, Helmut
last_name: Veith
- first_name: Josef
full_name: Widder, Josef
last_name: Widder
- first_name: Damien
full_name: Zufferey, Damien
id: 4397AC76-F248-11E8-B48F-1D18A9856A87
last_name: Zufferey
orcid: 0000-0002-3197-8736
citation:
ama: 'Dragoi C, Henzinger TA, Veith H, Widder J, Zufferey D. A logic-based framework
for verifying consensus algorithms. In: Vol 8318. Springer; 2014:161-181. doi:10.1007/978-3-642-54013-4_10'
apa: 'Dragoi, C., Henzinger, T. A., Veith, H., Widder, J., & Zufferey, D. (2014).
A logic-based framework for verifying consensus algorithms (Vol. 8318, pp. 161–181).
Presented at the VMCAI: Verification, Model Checking and Abstract Interpretation,
San Diego, USA: Springer. https://doi.org/10.1007/978-3-642-54013-4_10'
chicago: Dragoi, Cezara, Thomas A Henzinger, Helmut Veith, Josef Widder, and Damien
Zufferey. “A Logic-Based Framework for Verifying Consensus Algorithms,” 8318:161–81.
Springer, 2014. https://doi.org/10.1007/978-3-642-54013-4_10.
ieee: 'C. Dragoi, T. A. Henzinger, H. Veith, J. Widder, and D. Zufferey, “A logic-based
framework for verifying consensus algorithms,” presented at the VMCAI: Verification,
Model Checking and Abstract Interpretation, San Diego, USA, 2014, vol. 8318, pp.
161–181.'
ista: 'Dragoi C, Henzinger TA, Veith H, Widder J, Zufferey D. 2014. A logic-based
framework for verifying consensus algorithms. VMCAI: Verification, Model Checking
and Abstract Interpretation, LNCS, vol. 8318, 161–181.'
mla: Dragoi, Cezara, et al. A Logic-Based Framework for Verifying Consensus Algorithms.
Vol. 8318, Springer, 2014, pp. 161–81, doi:10.1007/978-3-642-54013-4_10.
short: C. Dragoi, T.A. Henzinger, H. Veith, J. Widder, D. Zufferey, in:, Springer,
2014, pp. 161–181.
conference:
end_date: 2014-01-21
location: San Diego, USA
name: 'VMCAI: Verification, Model Checking and Abstract Interpretation'
start_date: 2014-01-19
date_created: 2018-12-11T11:51:45Z
date_published: 2014-01-01T00:00:00Z
date_updated: 2021-01-12T06:50:22Z
day: '01'
ddc:
- '000'
- '005'
department:
- _id: ToHe
doi: 10.1007/978-3-642-54013-4_10
ec_funded: 1
file:
- access_level: open_access
checksum: bffa33d39be77df0da39defe97eabf84
content_type: application/pdf
creator: system
date_created: 2018-12-12T10:11:06Z
date_updated: 2020-07-14T12:44:48Z
file_id: '4859'
file_name: IST-2014-179-v1+1_vmcai14.pdf
file_size: 444138
relation: main_file
file_date_updated: 2020-07-14T12:44:48Z
has_accepted_license: '1'
intvolume: ' 8318'
language:
- iso: eng
month: '01'
oa: 1
oa_version: Submitted Version
page: 161 - 181
project:
- _id: 25832EC2-B435-11E9-9278-68D0E5697425
call_identifier: FWF
grant_number: S 11407_N23
name: Rigorous Systems Engineering
- _id: 25EE3708-B435-11E9-9278-68D0E5697425
call_identifier: FP7
grant_number: '267989'
name: Quantitative Reactive Modeling
publication_status: published
publisher: Springer
publist_id: '5817'
pubrep_id: '179'
quality_controlled: '1'
scopus_import: 1
status: public
title: A logic-based framework for verifying consensus algorithms
type: conference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 8318
year: '2014'
...
---
_id: '1393'
abstract:
- lang: eng
text: 'Probabilistic programs are usual functional or imperative programs with two
added constructs: (1) the ability to draw values at random from distributions,
and (2) the ability to condition values of variables in a program via observations.
Models from diverse application areas such as computer vision, coding theory,
cryptographic protocols, biology and reliability analysis can be written as probabilistic
programs. Probabilistic inference is the problem of computing an explicit representation
of the probability distribution implicitly specified by a probabilistic program.
Depending on the application, the desired output from inference may vary-we may
want to estimate the expected value of some function f with respect to the distribution,
or the mode of the distribution, or simply a set of samples drawn from the distribution.
In this paper, we describe connections this research area called \Probabilistic
Programming" has with programming languages and software engineering, and
this includes language design, and the static and dynamic analysis of programs.
We survey current state of the art and speculate on promising directions for future
research.'
article_processing_charge: No
author:
- first_name: Andrew
full_name: Gordon, Andrew
last_name: Gordon
- first_name: Thomas A
full_name: Henzinger, Thomas A
id: 40876CD8-F248-11E8-B48F-1D18A9856A87
last_name: Henzinger
orcid: 0000−0002−2985−7724
- first_name: Aditya
full_name: Nori, Aditya
last_name: Nori
- first_name: Sriram
full_name: Rajamani, Sriram
last_name: Rajamani
citation:
ama: 'Gordon A, Henzinger TA, Nori A, Rajamani S. Probabilistic programming. In:
Proceedings of the on Future of Software Engineering. ACM; 2014:167-181.
doi:10.1145/2593882.2593900'
apa: 'Gordon, A., Henzinger, T. A., Nori, A., & Rajamani, S. (2014). Probabilistic
programming. In Proceedings of the on Future of Software Engineering (pp.
167–181). Hyderabad, India: ACM. https://doi.org/10.1145/2593882.2593900'
chicago: Gordon, Andrew, Thomas A Henzinger, Aditya Nori, and Sriram Rajamani. “Probabilistic
Programming.” In Proceedings of the on Future of Software Engineering,
167–81. ACM, 2014. https://doi.org/10.1145/2593882.2593900.
ieee: A. Gordon, T. A. Henzinger, A. Nori, and S. Rajamani, “Probabilistic programming,”
in Proceedings of the on Future of Software Engineering, Hyderabad, India,
2014, pp. 167–181.
ista: 'Gordon A, Henzinger TA, Nori A, Rajamani S. 2014. Probabilistic programming.
Proceedings of the on Future of Software Engineering. FOSE: Future of Software
Engineering, 167–181.'
mla: Gordon, Andrew, et al. “Probabilistic Programming.” Proceedings of the on
Future of Software Engineering, ACM, 2014, pp. 167–81, doi:10.1145/2593882.2593900.
short: A. Gordon, T.A. Henzinger, A. Nori, S. Rajamani, in:, Proceedings of the
on Future of Software Engineering, ACM, 2014, pp. 167–181.
conference:
end_date: 2014-06-07
location: Hyderabad, India
name: 'FOSE: Future of Software Engineering'
start_date: 2014-05-31
date_created: 2018-12-11T11:51:45Z
date_published: 2014-05-31T00:00:00Z
date_updated: 2021-01-12T06:50:22Z
day: '31'
department:
- _id: ToHe
doi: 10.1145/2593882.2593900
ec_funded: 1
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1145/2593882.2593900
month: '05'
oa: 1
oa_version: Published Version
page: 167 - 181
project:
- _id: 25EE3708-B435-11E9-9278-68D0E5697425
call_identifier: FP7
grant_number: '267989'
name: Quantitative Reactive Modeling
- _id: 25832EC2-B435-11E9-9278-68D0E5697425
call_identifier: FWF
grant_number: S 11407_N23
name: Rigorous Systems Engineering
publication: Proceedings of the on Future of Software Engineering
publication_status: published
publisher: ACM
publist_id: '5816'
quality_controlled: '1'
scopus_import: 1
status: public
title: Probabilistic programming
type: conference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2014'
...
---
_id: '14018'
abstract:
- lang: eng
text: The sensitivities of high-harmonic generation (HHG) and strong-field ionization
(SFI) to coupled electronic and nuclear dynamics are studied, using the nitric
oxide (NO) molecule as an example. A coherent superposition of electronic and
rotational states of NO is prepared by impulsive stimulated Raman scattering and
probed by simultaneous detection of HHG and SFI yields. We observe a fourfold
higher sensitivity of high-harmonic generation to electronic dynamics and attribute
it to the presence of inelastic quantum paths connecting coherently related electronic
states [Kraus et al., Phys. Rev. Lett.111, 243005 (2013)]. Whereas different harmonic
orders display very different sensitivities to rotational or electronic dynamics,
strong-field ionization is found to be most sensitive to electronic motion. We
introduce a general theoretical formalism for high-harmonic generation from coupled
nuclear-electronic wave packets. We show that the unequal sensitivities of different
harmonic orders to electronic or rotational dynamics result from the angle dependence
of the photorecombination matrix elements which encode several autoionizing and
shape resonances in the photoionization continuum of NO. We further study the
dependence of rotational and electronic coherences on the intensity of the excitation
pulse and support the observations with calculations.
article_processing_charge: No
article_type: original
author:
- first_name: Denitsa Rangelova
full_name: Baykusheva, Denitsa Rangelova
id: 71b4d059-2a03-11ee-914d-dfa3beed6530
last_name: Baykusheva
- first_name: Peter M.
full_name: Kraus, Peter M.
last_name: Kraus
- first_name: Song Bin
full_name: Zhang, Song Bin
last_name: Zhang
- first_name: Nina
full_name: Rohringer, Nina
last_name: Rohringer
- first_name: Hans Jakob
full_name: Wörner, Hans Jakob
last_name: Wörner
citation:
ama: Baykusheva DR, Kraus PM, Zhang SB, Rohringer N, Wörner HJ. The sensitivities
of high-harmonic generation and strong-field ionization to coupled electronic
and nuclear dynamics. Faraday Discussions. 2014;171:113-132. doi:10.1039/c4fd00018h
apa: Baykusheva, D. R., Kraus, P. M., Zhang, S. B., Rohringer, N., & Wörner,
H. J. (2014). The sensitivities of high-harmonic generation and strong-field ionization
to coupled electronic and nuclear dynamics. Faraday Discussions. Royal
Society of Chemistry. https://doi.org/10.1039/c4fd00018h
chicago: Baykusheva, Denitsa Rangelova, Peter M. Kraus, Song Bin Zhang, Nina Rohringer,
and Hans Jakob Wörner. “The Sensitivities of High-Harmonic Generation and Strong-Field
Ionization to Coupled Electronic and Nuclear Dynamics.” Faraday Discussions.
Royal Society of Chemistry, 2014. https://doi.org/10.1039/c4fd00018h.
ieee: D. R. Baykusheva, P. M. Kraus, S. B. Zhang, N. Rohringer, and H. J. Wörner,
“The sensitivities of high-harmonic generation and strong-field ionization to
coupled electronic and nuclear dynamics,” Faraday Discussions, vol. 171.
Royal Society of Chemistry, pp. 113–132, 2014.
ista: Baykusheva DR, Kraus PM, Zhang SB, Rohringer N, Wörner HJ. 2014. The sensitivities
of high-harmonic generation and strong-field ionization to coupled electronic
and nuclear dynamics. Faraday Discussions. 171, 113–132.
mla: Baykusheva, Denitsa Rangelova, et al. “The Sensitivities of High-Harmonic Generation
and Strong-Field Ionization to Coupled Electronic and Nuclear Dynamics.” Faraday
Discussions, vol. 171, Royal Society of Chemistry, 2014, pp. 113–32, doi:10.1039/c4fd00018h.
short: D.R. Baykusheva, P.M. Kraus, S.B. Zhang, N. Rohringer, H.J. Wörner, Faraday
Discussions 171 (2014) 113–132.
date_created: 2023-08-10T06:38:19Z
date_published: 2014-04-14T00:00:00Z
date_updated: 2023-08-22T08:58:12Z
day: '14'
doi: 10.1039/c4fd00018h
extern: '1'
external_id:
pmid:
- '25415558'
intvolume: ' 171'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
month: '04'
oa_version: None
page: 113-132
pmid: 1
publication: Faraday Discussions
publication_identifier:
eissn:
- 1364-5498
issn:
- 1359-6640
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
scopus_import: '1'
status: public
title: The sensitivities of high-harmonic generation and strong-field ionization to
coupled electronic and nuclear dynamics
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 171
year: '2014'
...
---
_id: '14019'
abstract:
- lang: eng
text: The cyclopropene radical cation (c-C3H₄⁺) is an important but poorly characterized
three-membered-ring hydrocarbon. We report on a measurement of the high-resolution
photoelectron and photoionization spectra of cyclopropene and several deuterated
isotopomers, from which we have determined the rovibrational energy level structure
of the X⁺ (2)B2 ground electronic state of c-C3H₄⁺ at low energies for the first
time. The synthesis of the partially deuterated isotopomers always resulted in
mixtures of several isotopomers, differing in their number of D atoms and in the
location of these atoms, so that the photoelectron spectra of deuterated samples
are superpositions of the spectra of several isotopomers. The rotationally resolved
spectra indicate a C(2v)-symmetric R0 structure for the ground electronic state
of c-C3H₄⁺. Two vibrational modes of c-C3H₄⁺ are found to have vibrational wave
numbers below 300 cm(-1), which is surprising for such a small cyclic hydrocarbon.
The analysis of the isotopic shifts of the vibrational levels enabled the assignment
of the lowest-frequency mode (fundamental wave number of ≈110 cm(-1) in c-C3H₄⁺)
to the CH2 torsional mode (ν₈⁺, A2 symmetry) and of the second-lowest-frequency
mode (≈210 cm(-1) in c-C3H₄⁺) to a mode combining a CH out-of-plane with a CH2
rocking motion (ν₁₅⁺, B2 symmetry). The potential energy along the CH2 torsional
coordinate is flat near the equilibrium structure and leads to a pronounced anharmonicity.
article_number: '064317'
article_processing_charge: No
article_type: original
author:
- first_name: K.
full_name: Vasilatou, K.
last_name: Vasilatou
- first_name: J. M.
full_name: Michaud, J. M.
last_name: Michaud
- first_name: Denitsa Rangelova
full_name: Baykusheva, Denitsa Rangelova
id: 71b4d059-2a03-11ee-914d-dfa3beed6530
last_name: Baykusheva
- first_name: G.
full_name: Grassi, G.
last_name: Grassi
- first_name: F.
full_name: Merkt, F.
last_name: Merkt
citation:
ama: 'Vasilatou K, Michaud JM, Baykusheva DR, Grassi G, Merkt F. The cyclopropene
radical cation: Rovibrational level structure at low energies from high-resolution
photoelectron spectra. The Journal of Chemical Physics. 2014;141(6). doi:10.1063/1.4890744'
apa: 'Vasilatou, K., Michaud, J. M., Baykusheva, D. R., Grassi, G., & Merkt,
F. (2014). The cyclopropene radical cation: Rovibrational level structure at low
energies from high-resolution photoelectron spectra. The Journal of Chemical
Physics. AIP Publishing. https://doi.org/10.1063/1.4890744'
chicago: 'Vasilatou, K., J. M. Michaud, Denitsa Rangelova Baykusheva, G. Grassi,
and F. Merkt. “The Cyclopropene Radical Cation: Rovibrational Level Structure
at Low Energies from High-Resolution Photoelectron Spectra.” The Journal of
Chemical Physics. AIP Publishing, 2014. https://doi.org/10.1063/1.4890744.'
ieee: 'K. Vasilatou, J. M. Michaud, D. R. Baykusheva, G. Grassi, and F. Merkt, “The
cyclopropene radical cation: Rovibrational level structure at low energies from
high-resolution photoelectron spectra,” The Journal of Chemical Physics,
vol. 141, no. 6. AIP Publishing, 2014.'
ista: 'Vasilatou K, Michaud JM, Baykusheva DR, Grassi G, Merkt F. 2014. The cyclopropene
radical cation: Rovibrational level structure at low energies from high-resolution
photoelectron spectra. The Journal of Chemical Physics. 141(6), 064317.'
mla: 'Vasilatou, K., et al. “The Cyclopropene Radical Cation: Rovibrational Level
Structure at Low Energies from High-Resolution Photoelectron Spectra.” The
Journal of Chemical Physics, vol. 141, no. 6, 064317, AIP Publishing, 2014,
doi:10.1063/1.4890744.'
short: K. Vasilatou, J.M. Michaud, D.R. Baykusheva, G. Grassi, F. Merkt, The Journal
of Chemical Physics 141 (2014).
date_created: 2023-08-10T06:38:30Z
date_published: 2014-08-14T00:00:00Z
date_updated: 2023-08-22T09:01:31Z
day: '14'
doi: 10.1063/1.4890744
extern: '1'
external_id:
pmid:
- '25134581'
intvolume: ' 141'
issue: '6'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
month: '08'
oa_version: None
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'The cyclopropene radical cation: Rovibrational level structure at low energies
from high-resolution photoelectron spectra'
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 141
year: '2014'
...
---
_id: '14020'
abstract:
- lang: eng
text: We report the observation of macroscopic field-free orientation, i.e., more
than 73% of CO molecules pointing in the same direction. This is achieved through
an all-optical scheme operating at high particle densities (>10(17) cm(-3)) that
combines one-color (ω) and two-color (ω+2ω) nonresonant femtosecond laser pulses.
We show that the achieved orientation solely relies on the hyperpolarizability
interaction as opposed to an ionization-depletion mechanism, thus, opening a wide
range of applications. The achieved strong orientation enables us to reveal the
molecular-frame anisotropies of the photorecombination amplitudes and phases caused
by a shape resonance. The resonance appears as a local maximum in the even-harmonic
emission around 28 eV. In contrast, the odd-harmonic emission is suppressed in
this spectral region through the combined effects of an asymmetric photorecombination
phase and a subcycle Stark effect, generic for polar molecules, that we experimentally
identify.
article_number: '023001'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: P. M.
full_name: Kraus, P. M.
last_name: Kraus
- first_name: Denitsa Rangelova
full_name: Baykusheva, Denitsa Rangelova
id: 71b4d059-2a03-11ee-914d-dfa3beed6530
last_name: Baykusheva
- first_name: H. J.
full_name: Wörner, H. J.
last_name: Wörner
citation:
ama: Kraus PM, Baykusheva DR, Wörner HJ. Two-pulse field-free orientation reveals
anisotropy of molecular shape resonance. Physical Review Letters. 2014;113(2).
doi:10.1103/physrevlett.113.023001
apa: Kraus, P. M., Baykusheva, D. R., & Wörner, H. J. (2014). Two-pulse field-free
orientation reveals anisotropy of molecular shape resonance. Physical Review
Letters. American Physical Society. https://doi.org/10.1103/physrevlett.113.023001
chicago: Kraus, P. M., Denitsa Rangelova Baykusheva, and H. J. Wörner. “Two-Pulse
Field-Free Orientation Reveals Anisotropy of Molecular Shape Resonance.” Physical
Review Letters. American Physical Society, 2014. https://doi.org/10.1103/physrevlett.113.023001.
ieee: P. M. Kraus, D. R. Baykusheva, and H. J. Wörner, “Two-pulse field-free orientation
reveals anisotropy of molecular shape resonance,” Physical Review Letters,
vol. 113, no. 2. American Physical Society, 2014.
ista: Kraus PM, Baykusheva DR, Wörner HJ. 2014. Two-pulse field-free orientation
reveals anisotropy of molecular shape resonance. Physical Review Letters. 113(2),
023001.
mla: Kraus, P. M., et al. “Two-Pulse Field-Free Orientation Reveals Anisotropy of
Molecular Shape Resonance.” Physical Review Letters, vol. 113, no. 2, 023001,
American Physical Society, 2014, doi:10.1103/physrevlett.113.023001.
short: P.M. Kraus, D.R. Baykusheva, H.J. Wörner, Physical Review Letters 113 (2014).
date_created: 2023-08-10T06:38:38Z
date_published: 2014-07-11T00:00:00Z
date_updated: 2023-08-22T09:02:56Z
day: '11'
doi: 10.1103/physrevlett.113.023001
extern: '1'
external_id:
arxiv:
- '1311.3923'
pmid:
- '25062172'
intvolume: ' 113'
issue: '2'
keyword:
- General Physics and Astronomy
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://arxiv.org/abs/1311.3923
month: '07'
oa: 1
oa_version: Preprint
pmid: 1
publication: Physical Review Letters
publication_identifier:
eissn:
- 1079-7114
issn:
- 0031-9007
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Two-pulse field-free orientation reveals anisotropy of molecular shape resonance
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 113
year: '2014'
...
---
_id: '14021'
abstract:
- lang: eng
text: We present the detailed analysis of a new two-pulse orientation scheme that
achieves macroscopic field-free orientation at the high particle densities required
for attosecond and high-harmonic spectroscopies (Kraus et al 2013 arXiv:1311.3923).
Carbon monoxide molecules are oriented by combining one-colour and delayed two-colour
non-resonant femtosecond laser pulses. High-harmonic generation is used to probe
the oriented wave-packet dynamics and reveals that a very high degree of orientation
(Nup/Ntotal = 0.73–0.82) is achieved. We further extend this approach to orienting
carbonyl sulphide molecules. We show that the present two-pulse scheme selectively
enhances orientation created by the hyperpolarizability interaction whereas the
ionization-depletion mechanism plays no role. We further control and optimize
orientation through the delay between the one- and two-colour pump pulses. Finally,
we demonstrate a complementary encoding of electronic-structure features, such
as shape resonances, in the even- and odd-harmonic spectrum. The achieved progress
makes two-pulse field-free orientation an attractive tool for a broad class of
time-resolved measurements.
article_number: '124030'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: P M
full_name: Kraus, P M
last_name: Kraus
- first_name: Denitsa Rangelova
full_name: Baykusheva, Denitsa Rangelova
id: 71b4d059-2a03-11ee-914d-dfa3beed6530
last_name: Baykusheva
- first_name: H J
full_name: Wörner, H J
last_name: Wörner
citation:
ama: 'Kraus PM, Baykusheva DR, Wörner HJ. Two-pulse orientation dynamics and high-harmonic
spectroscopy of strongly-oriented molecules. Journal of Physics B: Atomic,
Molecular and Optical Physics. 2014;47(12). doi:10.1088/0953-4075/47/12/124030'
apa: 'Kraus, P. M., Baykusheva, D. R., & Wörner, H. J. (2014). Two-pulse orientation
dynamics and high-harmonic spectroscopy of strongly-oriented molecules. Journal
of Physics B: Atomic, Molecular and Optical Physics. IOP Publishing. https://doi.org/10.1088/0953-4075/47/12/124030'
chicago: 'Kraus, P M, Denitsa Rangelova Baykusheva, and H J Wörner. “Two-Pulse Orientation
Dynamics and High-Harmonic Spectroscopy of Strongly-Oriented Molecules.” Journal
of Physics B: Atomic, Molecular and Optical Physics. IOP Publishing, 2014.
https://doi.org/10.1088/0953-4075/47/12/124030.'
ieee: 'P. M. Kraus, D. R. Baykusheva, and H. J. Wörner, “Two-pulse orientation dynamics
and high-harmonic spectroscopy of strongly-oriented molecules,” Journal of
Physics B: Atomic, Molecular and Optical Physics, vol. 47, no. 12. IOP Publishing,
2014.'
ista: 'Kraus PM, Baykusheva DR, Wörner HJ. 2014. Two-pulse orientation dynamics
and high-harmonic spectroscopy of strongly-oriented molecules. Journal of Physics
B: Atomic, Molecular and Optical Physics. 47(12), 124030.'
mla: 'Kraus, P. M., et al. “Two-Pulse Orientation Dynamics and High-Harmonic Spectroscopy
of Strongly-Oriented Molecules.” Journal of Physics B: Atomic, Molecular and
Optical Physics, vol. 47, no. 12, 124030, IOP Publishing, 2014, doi:10.1088/0953-4075/47/12/124030.'
short: 'P.M. Kraus, D.R. Baykusheva, H.J. Wörner, Journal of Physics B: Atomic,
Molecular and Optical Physics 47 (2014).'
date_created: 2023-08-10T06:38:48Z
date_published: 2014-06-10T00:00:00Z
date_updated: 2023-08-22T09:04:30Z
day: '10'
doi: 10.1088/0953-4075/47/12/124030
extern: '1'
external_id:
arxiv:
- '1311.3923'
intvolume: ' 47'
issue: '12'
keyword:
- Condensed Matter Physics
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://arxiv.org/abs/1311.3923
month: '06'
oa: 1
oa_version: Preprint
publication: 'Journal of Physics B: Atomic, Molecular and Optical Physics'
publication_identifier:
eissn:
- 1361-6455
issn:
- 0953-4075
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: Two-pulse orientation dynamics and high-harmonic spectroscopy of strongly-oriented
molecules
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 47
year: '2014'
...
---
OA_place: repository
_id: '1403'
abstract:
- lang: eng
text: A variety of developmental and disease related processes depend on epithelial
cell sheet spreading. In order to gain insight into the biophysical mechanism(s)
underlying the tissue morphogenesis we studied the spreading of an epithelium
during the early development of the zebrafish embryo. In zebrafish epiboly the
enveloping cell layer (EVL), a simple squamous epithelium, spreads over the yolk
cell to completely engulf it at the end of gastrulation. Previous studies have
proposed that an actomyosin ring forming within the yolk syncytial layer (YSL)
acts as purse string that through constriction along its circumference pulls on
the margin of the EVL. Direct biophysical evidence for this hypothesis has however
been missing. The aim of the thesis was to understand how the actomyosin ring
may generate pulling forces onto the EVL and what cellular mechanism(s) may facilitate
the spreading of the epithelium. Using laser ablation to measure cortical tension
within the actomyosin ring we found an anisotropic tension distribution, which
was highest along the circumference of the ring. However the low degree of anisotropy
was incompatible with the actomyosin ring functioning as a purse string only.
Additionally, we observed retrograde cortical flow from vegetal parts of the ring
into the EVL margin. Interpreting the experimental data using a theoretical distribution
that models the tissues as active viscous gels led us to proposen that the actomyosin
ring has a twofold contribution to EVL epiboly. It not only acts as a purse string
through constriction along its circumference, but in addition constriction along
the width of the ring generates pulling forces through friction-resisted cortical
flow. Moreover, when rendering the purse string mechanism unproductive EVL epiboly
proceeded normally indicating that the flow-friction mechanism is sufficient to
drive the process. Aiming to understand what cellular mechanism(s) may facilitate
the spreading of the epithelium we found that tension-oriented EVL cell divisions
limit tissue anisotropy by releasing tension along the division axis and promote
epithelial spreading. Notably, EVL cells undergo ectopic cell fusion in conditions
in which oriented-cell division is impaired or the epithelium is mechanically
challenged. Taken together our study of EVL epiboly suggests a novel mechanism
of force generation for actomyosin rings through friction-resisted cortical flow
and highlights the importance of tension-oriented cell divisions in epithelial
morphogenesis.
acknowledged_ssus:
- _id: SSU
alternative_title:
- IST Austria Thesis
article_processing_charge: No
author:
- first_name: Martin
full_name: Behrndt, Martin
id: 3ECECA3A-F248-11E8-B48F-1D18A9856A87
last_name: Behrndt
citation:
ama: Behrndt M. Forces driving epithelial spreading in zebrafish epiboly. 2014.
apa: Behrndt, M. (2014). Forces driving epithelial spreading in zebrafish epiboly.
IST Austria.
chicago: Behrndt, Martin. “Forces Driving Epithelial Spreading in Zebrafish Epiboly.”
IST Austria, 2014.
ieee: M. Behrndt, “Forces driving epithelial spreading in zebrafish epiboly,” IST
Austria, 2014.
ista: Behrndt M. 2014. Forces driving epithelial spreading in zebrafish epiboly.
IST Austria.
mla: Behrndt, Martin. Forces Driving Epithelial Spreading in Zebrafish Epiboly.
IST Austria, 2014.
short: M. Behrndt, Forces Driving Epithelial Spreading in Zebrafish Epiboly, IST
Austria, 2014.
corr_author: '1'
date_created: 2018-12-11T11:51:49Z
date_published: 2014-08-01T00:00:00Z
date_updated: 2026-03-09T14:56:18Z
day: '01'
ddc:
- '590'
degree_awarded: PhD
department:
- _id: CaHe
file:
- access_level: closed
checksum: 67df5501b1b5b313c3bf9a360d713693
content_type: application/pdf
creator: cchlebak
date_created: 2026-03-09T14:53:14Z
date_updated: 2026-03-09T14:53:14Z
file_id: '21421'
file_name: 2014 Behrnd final.pdf
file_size: 24842978
relation: main_file
file_date_updated: 2026-03-09T14:53:14Z
has_accepted_license: '1'
language:
- iso: eng
month: '08'
oa_version: None
page: '91'
publication_status: published
publisher: IST Austria
publist_id: '5804'
related_material:
record:
- id: '2282'
relation: part_of_dissertation
status: public
- id: '2950'
relation: part_of_dissertation
status: public
- id: '3373'
relation: part_of_dissertation
status: public
status: public
supervisor:
- first_name: Carl-Philipp J
full_name: Heisenberg, Carl-Philipp J
id: 39427864-F248-11E8-B48F-1D18A9856A87
last_name: Heisenberg
orcid: 0000-0002-0912-4566
title: Forces driving epithelial spreading in zebrafish epiboly
type: dissertation
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
year: '2014'
...
---
_id: '14301'
abstract:
- lang: eng
text: DNA has become a prime material for assembling complex three-dimensional objects
that promise utility in various areas of application. However, achieving user-defined
goals with DNA objects has been hampered by the difficulty to prepare them at
arbitrary concentrations and in user-defined solution conditions. Here, we describe
a method that solves this problem. The method is based on poly(ethylene glycol)-induced
depletion of species with high molecular weight. We demonstrate that our method
is applicable to a wide spectrum of DNA shapes and that it achieves excellent
recovery yields of target objects up to 97 %, while providing efficient separation
from non-integrated DNA strands. DNA objects may be prepared at concentrations
up to the limit of solubility, including the possibility for bringing DNA objects
into a solid phase. Due to the fidelity and simplicity of our method we anticipate
that it will help to catalyze the development of new types of applications that
use self-assembled DNA objects.
article_processing_charge: No
article_type: original
author:
- first_name: Evi
full_name: Stahl, Evi
last_name: Stahl
- first_name: Thomas
full_name: Martin, Thomas
last_name: Martin
- first_name: Florian M
full_name: Praetorius, Florian M
id: dfec9381-4341-11ee-8fd8-faa02bba7d62
last_name: Praetorius
- first_name: Hendrik
full_name: Dietz, Hendrik
last_name: Dietz
citation:
ama: Stahl E, Martin T, Praetorius FM, Dietz H. Facile and scalable preparation
of pure and dense DNA origami solutions. Angewandte Chemie International Edition.
2014;126(47):12949-12954. doi:10.1002/ange.201405991
apa: Stahl, E., Martin, T., Praetorius, F. M., & Dietz, H. (2014). Facile and
scalable preparation of pure and dense DNA origami solutions. Angewandte Chemie
International Edition. Wiley. https://doi.org/10.1002/ange.201405991
chicago: Stahl, Evi, Thomas Martin, Florian M Praetorius, and Hendrik Dietz. “Facile
and Scalable Preparation of Pure and Dense DNA Origami Solutions.” Angewandte
Chemie International Edition. Wiley, 2014. https://doi.org/10.1002/ange.201405991.
ieee: E. Stahl, T. Martin, F. M. Praetorius, and H. Dietz, “Facile and scalable
preparation of pure and dense DNA origami solutions,” Angewandte Chemie International
Edition, vol. 126, no. 47. Wiley, pp. 12949–12954, 2014.
ista: Stahl E, Martin T, Praetorius FM, Dietz H. 2014. Facile and scalable preparation
of pure and dense DNA origami solutions. Angewandte Chemie International Edition.
126(47), 12949–12954.
mla: Stahl, Evi, et al. “Facile and Scalable Preparation of Pure and Dense DNA Origami
Solutions.” Angewandte Chemie International Edition, vol. 126, no. 47,
Wiley, 2014, pp. 12949–54, doi:10.1002/ange.201405991.
short: E. Stahl, T. Martin, F.M. Praetorius, H. Dietz, Angewandte Chemie International
Edition 126 (2014) 12949–12954.
date_created: 2023-09-06T12:51:14Z
date_published: 2014-11-17T00:00:00Z
date_updated: 2023-11-07T12:14:30Z
day: '17'
doi: 10.1002/ange.201405991
extern: '1'
external_id:
pmid:
- '25346175'
intvolume: ' 126'
issue: '47'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1002/ange.201405991
month: '11'
oa: 1
oa_version: Published Version
page: 12949-12954
pmid: 1
publication: Angewandte Chemie International Edition
publication_identifier:
eissn:
- 1521-3773
issn:
- 1433-7851
publication_status: published
publisher: Wiley
quality_controlled: '1'
scopus_import: '1'
status: public
title: Facile and scalable preparation of pure and dense DNA origami solutions
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 126
year: '2014'
...
---
_id: '1791'
abstract:
- lang: eng
text: Acute gene inactivation using short hairpin RNA (shRNA, knockdown) in developing
brain is a powerful technique to study genetic function; however, discrepancies
between knockdown and knockout murine phenotypes have left unanswered questions.
For example, doublecortin (Dcx) knockdown but not knockout shows a neocortical
neuronal migration phenotype. Here we report that in utero electroporation of
shRNA, but not siRNA or miRNA, to Dcx demonstrates a migration phenotype in Dcx
knockouts akin to the effect in wild-type mice, suggestingshRNA-mediated off-target
toxicity. This effect wasnot limited to Dcx, as it was observed in Dclk1 knockouts,
as well as with a fraction of scrambled shRNAs, suggesting a sequence-dependent
but not sequence-specific effect. Profiling RNAs from electroporated cells showed
a defect in endogenous let7 miRNA levels, and disruption of let7 or Dicer recapitulated
the migration defect. The results suggest that shRNA-mediated knockdown can produce
untoward migration effects by altering endogenous miRNA pathways.
acknowledgement: This work was supported by the National Institutes of Health R01NS41537.
G.K. was supported by an EMBO Long Term Fellowship, S.L.B. by the A.P. Giannini
Fellowship, and A.G.F. by the Brain Behavior Research Foundation
author:
- first_name: Seungtae
full_name: Baek, SeungTae
last_name: Baek
- first_name: Géraldine
full_name: Kerjan, Géraldine
last_name: Kerjan
- first_name: Stephanie
full_name: Bielas, Stephanie L
last_name: Bielas
- first_name: Jieun
full_name: Lee, Jieun
last_name: Lee
- first_name: Ali
full_name: Fenstermaker, Ali G
last_name: Fenstermaker
- first_name: Gaia
full_name: Gaia Novarino
id: 3E57A680-F248-11E8-B48F-1D18A9856A87
last_name: Novarino
orcid: 0000-0002-7673-7178
- first_name: Joseph
full_name: Gleeson, Joseph G
last_name: Gleeson
citation:
ama: Baek S, Kerjan G, Bielas S, et al. Off-target effect of doublecortin family
shRNA on neuronal migration associated with endogenous MicroRNA dysregulation.
Neuron. 2014;82(6):1255-1262. doi:10.1016/j.neuron.2014.04.036
apa: Baek, S., Kerjan, G., Bielas, S., Lee, J., Fenstermaker, A., Novarino, G.,
& Gleeson, J. (2014). Off-target effect of doublecortin family shRNA on neuronal
migration associated with endogenous MicroRNA dysregulation. Neuron. Elsevier.
https://doi.org/10.1016/j.neuron.2014.04.036
chicago: Baek, Seungtae, Géraldine Kerjan, Stephanie Bielas, Jieun Lee, Ali Fenstermaker,
Gaia Novarino, and Joseph Gleeson. “Off-Target Effect of Doublecortin Family ShRNA
on Neuronal Migration Associated with Endogenous MicroRNA Dysregulation.” Neuron.
Elsevier, 2014. https://doi.org/10.1016/j.neuron.2014.04.036.
ieee: S. Baek et al., “Off-target effect of doublecortin family shRNA on
neuronal migration associated with endogenous MicroRNA dysregulation,” Neuron,
vol. 82, no. 6. Elsevier, pp. 1255–1262, 2014.
ista: Baek S, Kerjan G, Bielas S, Lee J, Fenstermaker A, Novarino G, Gleeson J.
2014. Off-target effect of doublecortin family shRNA on neuronal migration associated
with endogenous MicroRNA dysregulation. Neuron. 82(6), 1255–1262.
mla: Baek, Seungtae, et al. “Off-Target Effect of Doublecortin Family ShRNA on Neuronal
Migration Associated with Endogenous MicroRNA Dysregulation.” Neuron, vol.
82, no. 6, Elsevier, 2014, pp. 1255–62, doi:10.1016/j.neuron.2014.04.036.
short: S. Baek, G. Kerjan, S. Bielas, J. Lee, A. Fenstermaker, G. Novarino, J. Gleeson,
Neuron 82 (2014) 1255–1262.
date_created: 2018-12-11T11:54:01Z
date_published: 2014-06-18T00:00:00Z
date_updated: 2021-01-12T06:53:13Z
day: '18'
doi: 10.1016/j.neuron.2014.04.036
extern: 1
intvolume: ' 82'
issue: '6'
month: '06'
page: 1255 - 1262
publication: Neuron
publication_status: published
publisher: Elsevier
publist_id: '5322'
quality_controlled: 0
status: public
title: Off-target effect of doublecortin family shRNA on neuronal migration associated
with endogenous MicroRNA dysregulation
type: journal_article
volume: 82
year: '2014'
...
---
OA_type: closed access
_id: '17977'
abstract:
- lang: eng
text: Primary amines can interact with neighbor molecules or with a metal substrate
via weak bonds involving the electron lone pair of their amino functional group.
Near edge X-ray absorption spectra (NEXAFS) on the N 1s edge show that the structure
of the empty molecular orbitals localized on the nitrogen atom is very sensitive
to these interactions. Here we investigate the origin of these changes by means
of theoretical calculations. NEXAFS spectra are simulated for the 1,4-benzenediamine
(BDA) molecule in its free, crystalline, and monolayer on Au(111) forms. We identify
the electronic states which are affected by these amino-based interactions. In
the case of the molecular layer grown on the gold substrate, we show how the results
of the calculations can be used to identify intermolecular interactions influencing
adsorption geometries in molecular monolayers.
article_processing_charge: No
article_type: original
author:
- first_name: Gabriele
full_name: Balducci, Gabriele
last_name: Balducci
- first_name: Michele
full_name: Romeo, Michele
last_name: Romeo
- first_name: Mauro
full_name: Stener, Mauro
last_name: Stener
- first_name: Giovanna
full_name: Fronzoni, Giovanna
last_name: Fronzoni
- first_name: Dean
full_name: Cvetko, Dean
last_name: Cvetko
- first_name: Albano
full_name: Cossaro, Albano
last_name: Cossaro
- first_name: Martina
full_name: Dell’Angela, Martina
last_name: Dell’Angela
- first_name: Gregor
full_name: Kladnik, Gregor
last_name: Kladnik
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
- first_name: Alberto
full_name: Morgante, Alberto
last_name: Morgante
citation:
ama: 'Balducci G, Romeo M, Stener M, et al. Computational study of amino mediated
molecular interaction evidenced in N 1s NEXAFS: 1,4-diaminobenzene on Au (111).
The Journal of Physical Chemistry C. 2014;119(4):1988-1995. doi:10.1021/jp512146t'
apa: 'Balducci, G., Romeo, M., Stener, M., Fronzoni, G., Cvetko, D., Cossaro, A.,
… Morgante, A. (2014). Computational study of amino mediated molecular interaction
evidenced in N 1s NEXAFS: 1,4-diaminobenzene on Au (111). The Journal of Physical
Chemistry C. American Chemical Society. https://doi.org/10.1021/jp512146t'
chicago: 'Balducci, Gabriele, Michele Romeo, Mauro Stener, Giovanna Fronzoni, Dean
Cvetko, Albano Cossaro, Martina Dell’Angela, Gregor Kladnik, Latha Venkataraman,
and Alberto Morgante. “Computational Study of Amino Mediated Molecular Interaction
Evidenced in N 1s NEXAFS: 1,4-Diaminobenzene on Au (111).” The Journal of Physical
Chemistry C. American Chemical Society, 2014. https://doi.org/10.1021/jp512146t.'
ieee: 'G. Balducci et al., “Computational study of amino mediated molecular
interaction evidenced in N 1s NEXAFS: 1,4-diaminobenzene on Au (111),” The
Journal of Physical Chemistry C, vol. 119, no. 4. American Chemical Society,
pp. 1988–1995, 2014.'
ista: 'Balducci G, Romeo M, Stener M, Fronzoni G, Cvetko D, Cossaro A, Dell’Angela
M, Kladnik G, Venkataraman L, Morgante A. 2014. Computational study of amino mediated
molecular interaction evidenced in N 1s NEXAFS: 1,4-diaminobenzene on Au (111).
The Journal of Physical Chemistry C. 119(4), 1988–1995.'
mla: 'Balducci, Gabriele, et al. “Computational Study of Amino Mediated Molecular
Interaction Evidenced in N 1s NEXAFS: 1,4-Diaminobenzene on Au (111).” The
Journal of Physical Chemistry C, vol. 119, no. 4, American Chemical Society,
2014, pp. 1988–95, doi:10.1021/jp512146t.'
short: G. Balducci, M. Romeo, M. Stener, G. Fronzoni, D. Cvetko, A. Cossaro, M.
Dell’Angela, G. Kladnik, L. Venkataraman, A. Morgante, The Journal of Physical
Chemistry C 119 (2014) 1988–1995.
date_created: 2024-09-09T10:56:21Z
date_published: 2014-12-29T00:00:00Z
date_updated: 2025-01-02T13:40:42Z
day: '29'
doi: 10.1021/jp512146t
extern: '1'
intvolume: ' 119'
issue: '4'
language:
- iso: eng
month: '12'
oa_version: None
page: 1988-1995
publication: The Journal of Physical Chemistry C
publication_identifier:
eissn:
- 1932-7455
issn:
- 1932-7447
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Computational study of amino mediated molecular interaction evidenced in N
1s NEXAFS: 1,4-diaminobenzene on Au (111)'
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 119
year: '2014'
...
---
OA_type: closed access
_id: '17978'
abstract:
- lang: eng
text: We studied the formation of graphene nanoribbons (GNRs) via the self-assembly
of 10,10′-dibromo-9,9′-bianthryl precursor molecules on gold surfaces with different
synchrotron spectroscopies. Through X-ray photoemission spectroscopy core-level
shifts, we followed each step of the synthetic process, and could show that the
Br–C bonds of the precursors cleave at temperatures as low as 100 °C on both Au(111)
and Au(110). We established that the resulting radicals bind to Au, forming Au–C
and Au–Br bonds. We show that the polymerization of the precursors follows Br
desorption from Au, suggesting that the presence of halogens is the limiting factor
in this step. Finally, with angle-resolved ultraviolet photoemission spectroscopy
and density functional theory we show that the GNR/Au interaction results in an
upshift of the Shockley surface state of Au(111) by ∼0.14 eV, together with an
increased electron effective mass.
article_processing_charge: No
article_type: original
author:
- first_name: Arunabh
full_name: Batra, Arunabh
last_name: Batra
- first_name: Dean
full_name: Cvetko, Dean
last_name: Cvetko
- first_name: Gregor
full_name: Kladnik, Gregor
last_name: Kladnik
- first_name: Olgun
full_name: Adak, Olgun
last_name: Adak
- first_name: Claudia
full_name: Cardoso, Claudia
last_name: Cardoso
- first_name: Andrea
full_name: Ferretti, Andrea
last_name: Ferretti
- first_name: Deborah
full_name: Prezzi, Deborah
last_name: Prezzi
- first_name: Elisa
full_name: Molinari, Elisa
last_name: Molinari
- first_name: Alberto
full_name: Morgante, Alberto
last_name: Morgante
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Batra A, Cvetko D, Kladnik G, et al. Probing the mechanism for graphene nanoribbon
formation on gold surfaces through X-ray spectroscopy. Chemical Science.
2014;5(11):4419-4423. doi:10.1039/c4sc01584c
apa: Batra, A., Cvetko, D., Kladnik, G., Adak, O., Cardoso, C., Ferretti, A., …
Venkataraman, L. (2014). Probing the mechanism for graphene nanoribbon formation
on gold surfaces through X-ray spectroscopy. Chemical Science. Royal Society
of Chemistry. https://doi.org/10.1039/c4sc01584c
chicago: Batra, Arunabh, Dean Cvetko, Gregor Kladnik, Olgun Adak, Claudia Cardoso,
Andrea Ferretti, Deborah Prezzi, Elisa Molinari, Alberto Morgante, and Latha Venkataraman.
“Probing the Mechanism for Graphene Nanoribbon Formation on Gold Surfaces through
X-Ray Spectroscopy.” Chemical Science. Royal Society of Chemistry, 2014.
https://doi.org/10.1039/c4sc01584c.
ieee: A. Batra et al., “Probing the mechanism for graphene nanoribbon formation
on gold surfaces through X-ray spectroscopy,” Chemical Science, vol. 5,
no. 11. Royal Society of Chemistry, pp. 4419–4423, 2014.
ista: Batra A, Cvetko D, Kladnik G, Adak O, Cardoso C, Ferretti A, Prezzi D, Molinari
E, Morgante A, Venkataraman L. 2014. Probing the mechanism for graphene nanoribbon
formation on gold surfaces through X-ray spectroscopy. Chemical Science. 5(11),
4419–4423.
mla: Batra, Arunabh, et al. “Probing the Mechanism for Graphene Nanoribbon Formation
on Gold Surfaces through X-Ray Spectroscopy.” Chemical Science, vol. 5,
no. 11, Royal Society of Chemistry, 2014, pp. 4419–23, doi:10.1039/c4sc01584c.
short: A. Batra, D. Cvetko, G. Kladnik, O. Adak, C. Cardoso, A. Ferretti, D. Prezzi,
E. Molinari, A. Morgante, L. Venkataraman, Chemical Science 5 (2014) 4419–4423.
date_created: 2024-09-09T10:57:04Z
date_published: 2014-07-31T00:00:00Z
date_updated: 2025-01-02T13:44:36Z
day: '31'
doi: 10.1039/c4sc01584c
extern: '1'
intvolume: ' 5'
issue: '11'
language:
- iso: eng
month: '07'
oa_version: None
page: 4419-4423
publication: Chemical Science
publication_identifier:
eissn:
- 2041-6539
issn:
- 2041-6520
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
scopus_import: '1'
status: public
title: Probing the mechanism for graphene nanoribbon formation on gold surfaces through
X-ray spectroscopy
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 5
year: '2014'
...
---
OA_type: closed access
_id: '17979'
abstract:
- lang: eng
text: Using scanning tunneling microscope break-junction experiments and a new first-principles
approach to conductance calculations, we report and explain low-bias charge transport
behavior of four types of metal–porphyrin–gold molecular junctions. A nonequilibrium
Green’s function approach based on self-energy corrected density functional theory
and optimally tuned range-separated hybrid functionals is developed and used to
understand experimental trends quantitatively. Importantly, due to the localized
d states of the porphyrin molecules, hybrid functionals are essential for explaining
measurements; standard semilocal functionals yield qualitatively incorrect results.
Comparing directly with experiments, we show that the conductance can change by
nearly a factor of 2 when different metal cations are used, counter to trends
expected from gas-phase ionization energies which are relatively unchanged with
the metal center. Our work explains the sensitivity of the porphyrin conductance
with the metal center via a detailed and quantitative portrait of the interface
electronic structure and provides a new framework for understanding transport
quantitatively in complex junctions involving molecules with localized d states
of relevance to light harvesting and energy conversion.
article_processing_charge: No
article_type: letter_note
author:
- first_name: Zhen-Fei
full_name: Liu, Zhen-Fei
last_name: Liu
- first_name: Sujun
full_name: Wei, Sujun
last_name: Wei
- first_name: Hongsik
full_name: Yoon, Hongsik
last_name: Yoon
- first_name: Olgun
full_name: Adak, Olgun
last_name: Adak
- first_name: Ingrid
full_name: Ponce, Ingrid
last_name: Ponce
- first_name: Yivan
full_name: Jiang, Yivan
last_name: Jiang
- first_name: Woo-Dong
full_name: Jang, Woo-Dong
last_name: Jang
- 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
- first_name: Jeffrey B.
full_name: Neaton, Jeffrey B.
last_name: Neaton
citation:
ama: Liu Z-F, Wei S, Yoon H, et al. Control of single-molecule junction conductance
of porphyrins via a transition-metal center. Nano Letters. 2014;14(9):5365-5370.
doi:10.1021/nl5025062
apa: Liu, Z.-F., Wei, S., Yoon, H., Adak, O., Ponce, I., Jiang, Y., … Neaton, J.
B. (2014). Control of single-molecule junction conductance of porphyrins via a
transition-metal center. Nano Letters. American Chemical Society. https://doi.org/10.1021/nl5025062
chicago: Liu, Zhen-Fei, Sujun Wei, Hongsik Yoon, Olgun Adak, Ingrid Ponce, Yivan
Jiang, Woo-Dong Jang, Luis M. Campos, Latha Venkataraman, and Jeffrey B. Neaton.
“Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal
Center.” Nano Letters. American Chemical Society, 2014. https://doi.org/10.1021/nl5025062.
ieee: Z.-F. Liu et al., “Control of single-molecule junction conductance
of porphyrins via a transition-metal center,” Nano Letters, vol. 14, no.
9. American Chemical Society, pp. 5365–5370, 2014.
ista: Liu Z-F, Wei S, Yoon H, Adak O, Ponce I, Jiang Y, Jang W-D, Campos LM, Venkataraman
L, Neaton JB. 2014. Control of single-molecule junction conductance of porphyrins
via a transition-metal center. Nano Letters. 14(9), 5365–5370.
mla: Liu, Zhen-Fei, et al. “Control of Single-Molecule Junction Conductance of Porphyrins
via a Transition-Metal Center.” Nano Letters, vol. 14, no. 9, American
Chemical Society, 2014, pp. 5365–70, doi:10.1021/nl5025062.
short: Z.-F. Liu, S. Wei, H. Yoon, O. Adak, I. Ponce, Y. Jiang, W.-D. Jang, L.M.
Campos, L. Venkataraman, J.B. Neaton, Nano Letters 14 (2014) 5365–5370.
date_created: 2024-09-09T10:57:42Z
date_published: 2014-08-11T00:00:00Z
date_updated: 2025-01-02T13:46:59Z
day: '11'
doi: 10.1021/nl5025062
extern: '1'
external_id:
pmid:
- '25111197'
intvolume: ' 14'
issue: '9'
language:
- iso: eng
month: '08'
oa_version: None
page: 5365-5370
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: Control of single-molecule junction conductance of porphyrins via a transition-metal
center
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 14
year: '2014'
...
---
_id: '17980'
abstract:
- lang: eng
text: We study the formation of covalent gold–carbon bonds in benzyltrimethylstannane
(C10H16Sn) deposited on Au in ultra-high-vacuum conditions. Through X-ray photoemission
spectroscopy and X-ray absorption measurements, we find that the molecule fragments
at the Sn–benzyl bond when exposed to Au surfaces at temperatures as low as −110
°C. The resulting benzyl species is stabilized by the presence of Au(111) but
only forms covalent Au–C bonds on more reactive Au surfaces like Au(110). We also
present spectroscopic proof for the existence of an electronic “gateway” state
localized on the Au–C bond that is responsible for its unique electronic properties.
Finally, we use DFT-based nudged elastic band calculations to elucidate the crucial
role played by the under-coordinated Au surface in the formation of Au–C bonds.
article_processing_charge: No
article_type: letter_note
author:
- first_name: Arunabh
full_name: Batra, Arunabh
last_name: Batra
- first_name: Gregor
full_name: Kladnik, Gregor
last_name: Kladnik
- first_name: Narjes
full_name: Gorjizadeh, Narjes
last_name: Gorjizadeh
- first_name: Jeffrey
full_name: Meisner, Jeffrey
last_name: Meisner
- first_name: Michael
full_name: Steigerwald, Michael
last_name: Steigerwald
- first_name: Colin
full_name: Nuckolls, Colin
last_name: Nuckolls
- first_name: Su Ying
full_name: Quek, Su Ying
last_name: Quek
- first_name: Dean
full_name: Cvetko, Dean
last_name: Cvetko
- first_name: Alberto
full_name: Morgante, Alberto
last_name: Morgante
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Batra A, Kladnik G, Gorjizadeh N, et al. Trimethyltin-mediated covalent Gold–Carbon
bond formation. Journal of the American Chemical Society. 2014;136(36):12556-12559.
doi:10.1021/ja5061406
apa: Batra, A., Kladnik, G., Gorjizadeh, N., Meisner, J., Steigerwald, M., Nuckolls,
C., … Venkataraman, L. (2014). Trimethyltin-mediated covalent Gold–Carbon bond
formation. Journal of the American Chemical Society. American Chemical
Society. https://doi.org/10.1021/ja5061406
chicago: Batra, Arunabh, Gregor Kladnik, Narjes Gorjizadeh, Jeffrey Meisner, Michael
Steigerwald, Colin Nuckolls, Su Ying Quek, Dean Cvetko, Alberto Morgante, and
Latha Venkataraman. “Trimethyltin-Mediated Covalent Gold–Carbon Bond Formation.”
Journal of the American Chemical Society. American Chemical Society, 2014.
https://doi.org/10.1021/ja5061406.
ieee: A. Batra et al., “Trimethyltin-mediated covalent Gold–Carbon bond formation,”
Journal of the American Chemical Society, vol. 136, no. 36. American Chemical
Society, pp. 12556–12559, 2014.
ista: Batra A, Kladnik G, Gorjizadeh N, Meisner J, Steigerwald M, Nuckolls C, Quek
SY, Cvetko D, Morgante A, Venkataraman L. 2014. Trimethyltin-mediated covalent
Gold–Carbon bond formation. Journal of the American Chemical Society. 136(36),
12556–12559.
mla: Batra, Arunabh, et al. “Trimethyltin-Mediated Covalent Gold–Carbon Bond Formation.”
Journal of the American Chemical Society, vol. 136, no. 36, American Chemical
Society, 2014, pp. 12556–59, doi:10.1021/ja5061406.
short: A. Batra, G. Kladnik, N. Gorjizadeh, J. Meisner, M. Steigerwald, C. Nuckolls,
S.Y. Quek, D. Cvetko, A. Morgante, L. Venkataraman, Journal of the American Chemical
Society 136 (2014) 12556–12559.
date_created: 2024-09-09T10:59:21Z
date_published: 2014-08-14T00:00:00Z
date_updated: 2025-01-02T13:49:12Z
day: '14'
doi: 10.1021/ja5061406
extern: '1'
external_id:
pmid:
- '25121718'
intvolume: ' 136'
issue: '36'
language:
- iso: eng
month: '08'
oa_version: None
page: 12556-12559
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: Trimethyltin-mediated covalent Gold–Carbon bond formation
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 136
year: '2014'
...
---
_id: '17981'
article_processing_charge: No
article_type: original
author:
- first_name: Justin
full_name: Hodgkiss, Justin
last_name: Hodgkiss
- first_name: Eli
full_name: Zysman-Colman, Eli
last_name: Zysman-Colman
- first_name: Simon
full_name: Higgins, Simon
last_name: Higgins
- first_name: Gemma
full_name: Solomon, Gemma
last_name: Solomon
- first_name: Ioan
full_name: Bâldea, Ioan
last_name: Bâldea
- first_name: Ifor
full_name: Samuel, Ifor
last_name: Samuel
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
- first_name: Fred
full_name: Wudl, Fred
last_name: Wudl
- first_name: Bingqian
full_name: Xu, Bingqian
last_name: Xu
- first_name: Ravindra
full_name: Venkatramani, Ravindra
last_name: Venkatramani
- first_name: Henrik
full_name: Ottosson, Henrik
last_name: Ottosson
- first_name: Dmitrii
full_name: Perepichka, Dmitrii
last_name: Perepichka
- first_name: Uli
full_name: Lemmer, Uli
last_name: Lemmer
- first_name: Peter
full_name: Skabara, Peter
last_name: Skabara
- first_name: Andrew
full_name: Mount, Andrew
last_name: Mount
- first_name: Donal
full_name: Bradley, Donal
last_name: Bradley
citation:
ama: 'Hodgkiss J, Zysman-Colman E, Higgins S, et al. Molecular electronics: General
discussion. Faraday Discuss. 2014;174:125-151. doi:10.1039/c4fd90049a'
apa: 'Hodgkiss, J., Zysman-Colman, E., Higgins, S., Solomon, G., Bâldea, I., Samuel,
I., … Bradley, D. (2014). Molecular electronics: General discussion. Faraday
Discuss. Royal Society of Chemistry. https://doi.org/10.1039/c4fd90049a'
chicago: 'Hodgkiss, Justin, Eli Zysman-Colman, Simon Higgins, Gemma Solomon, Ioan
Bâldea, Ifor Samuel, Latha Venkataraman, et al. “Molecular Electronics: General
Discussion.” Faraday Discuss. Royal Society of Chemistry, 2014. https://doi.org/10.1039/c4fd90049a.'
ieee: 'J. Hodgkiss et al., “Molecular electronics: General discussion,” Faraday
Discuss., vol. 174. Royal Society of Chemistry, pp. 125–151, 2014.'
ista: 'Hodgkiss J, Zysman-Colman E, Higgins S, Solomon G, Bâldea I, Samuel I, Venkataraman
L, Wudl F, Xu B, Venkatramani R, Ottosson H, Perepichka D, Lemmer U, Skabara P,
Mount A, Bradley D. 2014. Molecular electronics: General discussion. Faraday Discuss.
174, 125–151.'
mla: 'Hodgkiss, Justin, et al. “Molecular Electronics: General Discussion.” Faraday
Discuss., vol. 174, Royal Society of Chemistry, 2014, pp. 125–51, doi:10.1039/c4fd90049a.'
short: J. Hodgkiss, E. Zysman-Colman, S. Higgins, G. Solomon, I. Bâldea, I. Samuel,
L. Venkataraman, F. Wudl, B. Xu, R. Venkatramani, H. Ottosson, D. Perepichka,
U. Lemmer, P. Skabara, A. Mount, D. Bradley, Faraday Discuss. 174 (2014) 125–151.
date_created: 2024-09-09T11:03:37Z
date_published: 2014-11-18T00:00:00Z
date_updated: 2025-01-02T14:02:21Z
day: '18'
doi: 10.1039/c4fd90049a
extern: '1'
external_id:
pmid:
- '25406517'
intvolume: ' 174'
language:
- iso: eng
month: '11'
oa_version: None
page: 125-151
pmid: 1
publication: Faraday Discuss.
publication_identifier:
eissn:
- 1364-5498
issn:
- 1359-6640
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Molecular electronics: General discussion'
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 174
year: '2014'
...
---
OA_type: closed access
_id: '17982'
abstract:
- lang: eng
text: We use scanning tunneling microscope break-junction (STM-BJ) measurements
to study the low-bias conductance and high-bias current–voltage (IV) characteristics
of a series of asymmetric para–meta connected diphenyl-oligoenes. From tight-binding
calculations, we determine that the quantum interference features inherent in
our molecular design result in a ‘through-bond’ coupling on the para-side, and
through-space coupling on the meta-side. We show that these molecular junctions
form single molecule diodes, and show that the rectification results from a difference
in the voltage dependence of the coupling strength on the through-bond and the
through-space side. The interplay between the applied voltage and the molecule–metal
coupling results from the asymmetric polarizability of the conducting orbital
under an external field.
article_processing_charge: No
article_type: original
author:
- first_name: Arunabh
full_name: Batra, Arunabh
last_name: Batra
- first_name: Jeffrey S.
full_name: Meisner, Jeffrey S.
last_name: Meisner
- first_name: Pierre
full_name: Darancet, Pierre
last_name: Darancet
- first_name: Qishui
full_name: Chen, Qishui
last_name: Chen
- 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: Batra A, Meisner JS, Darancet P, et al. Molecular diodes enabled by quantum
interference. Faraday Discussions. 2014;174:79-89. doi:10.1039/c4fd00093e
apa: Batra, A., Meisner, J. S., Darancet, P., Chen, Q., Steigerwald, M. L., Nuckolls,
C., & Venkataraman, L. (2014). Molecular diodes enabled by quantum interference.
Faraday Discussions. Royal Society of Chemistry. https://doi.org/10.1039/c4fd00093e
chicago: Batra, Arunabh, Jeffrey S. Meisner, Pierre Darancet, Qishui Chen, Michael
L. Steigerwald, Colin Nuckolls, and Latha Venkataraman. “Molecular Diodes Enabled
by Quantum Interference.” Faraday Discussions. Royal Society of Chemistry,
2014. https://doi.org/10.1039/c4fd00093e.
ieee: A. Batra et al., “Molecular diodes enabled by quantum interference,”
Faraday Discussions, vol. 174. Royal Society of Chemistry, pp. 79–89, 2014.
ista: Batra A, Meisner JS, Darancet P, Chen Q, Steigerwald ML, Nuckolls C, Venkataraman
L. 2014. Molecular diodes enabled by quantum interference. Faraday Discussions.
174, 79–89.
mla: Batra, Arunabh, et al. “Molecular Diodes Enabled by Quantum Interference.”
Faraday Discussions, vol. 174, Royal Society of Chemistry, 2014, pp. 79–89,
doi:10.1039/c4fd00093e.
short: A. Batra, J.S. Meisner, P. Darancet, Q. Chen, M.L. Steigerwald, C. Nuckolls,
L. Venkataraman, Faraday Discussions 174 (2014) 79–89.
date_created: 2024-09-09T11:04:25Z
date_published: 2014-06-17T00:00:00Z
date_updated: 2025-01-02T14:04:45Z
day: '17'
doi: 10.1039/c4fd00093e
extern: '1'
external_id:
pmid:
- '25268850'
intvolume: ' 174'
language:
- iso: eng
month: '06'
oa_version: None
page: 79-89
pmid: 1
publication: Faraday Discussions
publication_identifier:
eissn:
- 1364-5498
issn:
- 1359-6640
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
scopus_import: '1'
status: public
title: Molecular diodes enabled by quantum interference
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 174
year: '2014'
...
---
OA_type: closed access
_id: '17983'
abstract:
- lang: eng
text: 'We have measured the single-molecule conductance of a family of oligothiophenes
comprising 1–6 thiophene moieties terminated with methyl-sulfide linkers using
the scanning tunneling microscope-based break-junction technique. We find an anomalous
behavior: the peak of the conductance histogram distribution does not follow a
clear exponential decay with increasing number of thiophene units in the chain.
The electronic properties of the materials were characterized by optical spectroscopy
and electrochemistry to gain an understanding of the factors affecting the conductance
of these molecules. We postulate that different conformers in the junction are
a contributing factor to the anomalous trend in the observed conductance as a
function of molecule length.'
article_processing_charge: No
article_type: original
author:
- first_name: Brian
full_name: Capozzi, Brian
last_name: Capozzi
- first_name: Emma J.
full_name: Dell, Emma J.
last_name: Dell
- first_name: Timothy C.
full_name: Berkelbach, Timothy C.
last_name: Berkelbach
- 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
- first_name: Luis M.
full_name: Campos, Luis M.
last_name: Campos
citation:
ama: Capozzi B, Dell EJ, Berkelbach TC, Reichman DR, Venkataraman L, Campos LM.
Length-dependent conductance of oligothiophenes. Journal of the American Chemical
Society. 2014;136(29):10486-10492. doi:10.1021/ja505277z
apa: Capozzi, B., Dell, E. J., Berkelbach, T. C., Reichman, D. R., Venkataraman,
L., & Campos, L. M. (2014). Length-dependent conductance of oligothiophenes.
Journal of the American Chemical Society. American Chemical Society. https://doi.org/10.1021/ja505277z
chicago: Capozzi, Brian, Emma J. Dell, Timothy C. Berkelbach, David R. Reichman,
Latha Venkataraman, and Luis M. Campos. “Length-Dependent Conductance of Oligothiophenes.”
Journal of the American Chemical Society. American Chemical Society, 2014.
https://doi.org/10.1021/ja505277z.
ieee: B. Capozzi, E. J. Dell, T. C. Berkelbach, D. R. Reichman, L. Venkataraman,
and L. M. Campos, “Length-dependent conductance of oligothiophenes,” Journal
of the American Chemical Society, vol. 136, no. 29. American Chemical Society,
pp. 10486–10492, 2014.
ista: Capozzi B, Dell EJ, Berkelbach TC, Reichman DR, Venkataraman L, Campos LM.
2014. Length-dependent conductance of oligothiophenes. Journal of the American
Chemical Society. 136(29), 10486–10492.
mla: Capozzi, Brian, et al. “Length-Dependent Conductance of Oligothiophenes.” Journal
of the American Chemical Society, vol. 136, no. 29, American Chemical Society,
2014, pp. 10486–92, doi:10.1021/ja505277z.
short: B. Capozzi, E.J. Dell, T.C. Berkelbach, D.R. Reichman, L. Venkataraman, L.M.
Campos, Journal of the American Chemical Society 136 (2014) 10486–10492.
date_created: 2024-09-09T11:06:46Z
date_published: 2014-07-08T00:00:00Z
date_updated: 2025-01-02T14:06:54Z
day: '08'
doi: 10.1021/ja505277z
extern: '1'
external_id:
pmid:
- '25003761'
intvolume: ' 136'
issue: '29'
language:
- iso: eng
month: '07'
oa_version: None
page: 10486-10492
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: Length-dependent conductance of oligothiophenes
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 136
year: '2014'
...
---
OA_type: closed access
_id: '17984'
abstract:
- lang: eng
text: A direct measurement of the potential energy surface that characterizes individual
chemical bonds in complex materials has fundamental significance for many disciplines.
Here, we demonstrate that the energy profile for metallic single-atom contacts
and single-molecule junctions can be mapped by fitting ambient atomic force microscope
measurements carried out in the near-equilibrium regime to a physical, but simple,
functional form. We extract bond energies for junctions formed through metallic
bonds as well as metal–molecule link bonds from atomic force microscope data and
find that our results are in excellent quantitative agreement with density functional
theory based calculations for exemplary junction structures. Furthermore, measurements
from a large number of junctions can be collapsed to a single, universal force–extension
curve, thus revealing a surprising degree of similarity in the overall shape of
the potential surface that governs these chemical bonds. Compared to previous
studies under ambient conditions where analysis was confined to trends in rupture
force, our approach significantly expands the quantitative information extracted
from these measurements, particularly allowing analysis of the trends in bond
energy directly.
article_processing_charge: No
article_type: original
author:
- first_name: Sriharsha V.
full_name: Aradhya, Sriharsha V.
last_name: Aradhya
- first_name: Aileen
full_name: Nielsen, Aileen
last_name: Nielsen
- first_name: Mark S.
full_name: Hybertsen, Mark S.
last_name: Hybertsen
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Aradhya SV, Nielsen A, Hybertsen MS, Venkataraman L. Quantitative bond energetics
in atomic-scale junctions. ACS Nano. 2014;8(7):7522-7530. doi:10.1021/nn502836e
apa: Aradhya, S. V., Nielsen, A., Hybertsen, M. S., & Venkataraman, L. (2014).
Quantitative bond energetics in atomic-scale junctions. ACS Nano. American
Chemical Society. https://doi.org/10.1021/nn502836e
chicago: Aradhya, Sriharsha V., Aileen Nielsen, Mark S. Hybertsen, and Latha Venkataraman.
“Quantitative Bond Energetics in Atomic-Scale Junctions.” ACS Nano. American
Chemical Society, 2014. https://doi.org/10.1021/nn502836e.
ieee: S. V. Aradhya, A. Nielsen, M. S. Hybertsen, and L. Venkataraman, “Quantitative
bond energetics in atomic-scale junctions,” ACS Nano, vol. 8, no. 7. American
Chemical Society, pp. 7522–7530, 2014.
ista: Aradhya SV, Nielsen A, Hybertsen MS, Venkataraman L. 2014. Quantitative bond
energetics in atomic-scale junctions. ACS Nano. 8(7), 7522–7530.
mla: Aradhya, Sriharsha V., et al. “Quantitative Bond Energetics in Atomic-Scale
Junctions.” ACS Nano, vol. 8, no. 7, American Chemical Society, 2014, pp.
7522–30, doi:10.1021/nn502836e.
short: S.V. Aradhya, A. Nielsen, M.S. Hybertsen, L. Venkataraman, ACS Nano 8 (2014)
7522–7530.
date_created: 2024-09-09T11:07:34Z
date_published: 2014-06-19T00:00:00Z
date_updated: 2025-01-02T14:08:57Z
day: '19'
doi: 10.1021/nn502836e
extern: '1'
external_id:
pmid:
- '24945851'
intvolume: ' 8'
issue: '7'
language:
- iso: eng
month: '06'
oa_version: None
page: 7522-7530
pmid: 1
publication: ACS Nano
publication_identifier:
eissn:
- 1936-086X
issn:
- 1936-0851
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Quantitative bond energetics in atomic-scale junctions
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 8
year: '2014'
...
---
OA_place: repository
OA_type: green
_id: '17985'
abstract:
- lang: eng
text: We have designed and synthesized five azulene derivatives containing gold-binding
groups at different points of connectivity within the azulene core to probe the
effects of quantum interference through single-molecule conductance measurements.
We compare conducting paths through the 5-membered ring, 7-membered ring, and
across the long axis of azulene. We find that changing the points of connectivity
in the azulene impacts the optical properties (as determined from UV–vis absorption
spectra) and the conductivity. Importantly, we show here that simple models cannot
be used to predict quantum interference characteristics of nonalternant hydrocarbons.
As an exemplary case, we show that azulene derivatives that are predicted to exhibit
destructive interference based on widely accepted atom-counting models show a
significant conductance at low biases. Although simple models to predict the low-bias
conductance do not hold with all azulene derivatives, we demonstrate that the
measured conductance trend for all molecules studied actually agrees with predictions
based on the more complete GW calculations for model systems.
article_processing_charge: No
article_type: letter_note
arxiv: 1
author:
- first_name: Jianlong
full_name: Xia, Jianlong
last_name: Xia
- first_name: Brian
full_name: Capozzi, Brian
last_name: Capozzi
- first_name: Sujun
full_name: Wei, Sujun
last_name: Wei
- first_name: Mikkel
full_name: Strange, Mikkel
last_name: Strange
- first_name: Arunabh
full_name: Batra, Arunabh
last_name: Batra
- first_name: Jose R.
full_name: Moreno, Jose R.
last_name: Moreno
- first_name: Roey J.
full_name: Amir, Roey J.
last_name: Amir
- first_name: Elizabeth
full_name: Amir, Elizabeth
last_name: Amir
- first_name: Gemma C.
full_name: Solomon, Gemma C.
last_name: Solomon
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
- first_name: Luis M.
full_name: Campos, Luis M.
last_name: Campos
citation:
ama: Xia J, Capozzi B, Wei S, et al. Breakdown of interference rules in azulene,
a nonalternant hydrocarbon. Nano Letters. 2014;14(5):2941-2945. doi:10.1021/nl5010702
apa: Xia, J., Capozzi, B., Wei, S., Strange, M., Batra, A., Moreno, J. R., … Campos,
L. M. (2014). Breakdown of interference rules in azulene, a nonalternant hydrocarbon.
Nano Letters. American Chemical Society. https://doi.org/10.1021/nl5010702
chicago: Xia, Jianlong, Brian Capozzi, Sujun Wei, Mikkel Strange, Arunabh Batra,
Jose R. Moreno, Roey J. Amir, et al. “Breakdown of Interference Rules in Azulene,
a Nonalternant Hydrocarbon.” Nano Letters. American Chemical Society, 2014.
https://doi.org/10.1021/nl5010702.
ieee: J. Xia et al., “Breakdown of interference rules in azulene, a nonalternant
hydrocarbon,” Nano Letters, vol. 14, no. 5. American Chemical Society,
pp. 2941–2945, 2014.
ista: Xia J, Capozzi B, Wei S, Strange M, Batra A, Moreno JR, Amir RJ, Amir E, Solomon
GC, Venkataraman L, Campos LM. 2014. Breakdown of interference rules in azulene,
a nonalternant hydrocarbon. Nano Letters. 14(5), 2941–2945.
mla: Xia, Jianlong, et al. “Breakdown of Interference Rules in Azulene, a Nonalternant
Hydrocarbon.” Nano Letters, vol. 14, no. 5, American Chemical Society,
2014, pp. 2941–45, doi:10.1021/nl5010702.
short: J. Xia, B. Capozzi, S. Wei, M. Strange, A. Batra, J.R. Moreno, R.J. Amir,
E. Amir, G.C. Solomon, L. Venkataraman, L.M. Campos, Nano Letters 14 (2014) 2941–2945.
date_created: 2024-09-09T11:09:56Z
date_published: 2014-04-18T00:00:00Z
date_updated: 2025-01-02T14:11:49Z
day: '18'
doi: 10.1021/nl5010702
extern: '1'
external_id:
arxiv:
- '1411.5463'
pmid:
- '24745894'
intvolume: ' 14'
issue: '5'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://arxiv.org/abs/1411.5463
month: '04'
oa: 1
oa_version: Preprint
page: 2941-2945
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: Breakdown of interference rules in azulene, a nonalternant hydrocarbon
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 14
year: '2014'
...