---
_id: '13388'
abstract:
- lang: eng
text: The Inside Cover picture illustrates the fluorescent properties of a gold
nanocluster functionalized with several copies of a red-emitting merocyanine (image
by Ella Marushchenko). The red fluorescence can be turned on and off reversibly
by using an external stimulus.
article_processing_charge: No
author:
- first_name: T.
full_name: Udayabhaskararao, T.
last_name: Udayabhaskararao
- first_name: Pintu K.
full_name: Kundu, Pintu K.
last_name: Kundu
- first_name: Johannes
full_name: Ahrens, Johannes
last_name: Ahrens
- first_name: Rafal
full_name: Klajn, Rafal
id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b
last_name: Klajn
citation:
ama: 'Udayabhaskararao T, Kundu PK, Ahrens J, Klajn R. Inside Cover: Reversible
Photoisomerization of Spiropyran on the Surfaces of Au25 Nanoclusters (ChemPhysChem
12/2016). Vol 17. Wiley; 2016:1711-1711. doi:10.1002/cphc.201600480'
apa: 'Udayabhaskararao, T., Kundu, P. K., Ahrens, J., & Klajn, R. (2016). Inside
cover: Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters
(ChemPhysChem 12/2016). ChemPhysChem (Vol. 17, pp. 1711–1711). Wiley.
https://doi.org/10.1002/cphc.201600480'
chicago: 'Udayabhaskararao, T., Pintu K. Kundu, Johannes Ahrens, and Rafal Klajn.
Inside Cover: Reversible Photoisomerization of Spiropyran on the Surfaces of
Au25 Nanoclusters (ChemPhysChem 12/2016). ChemPhysChem. Vol. 17. Wiley,
2016. https://doi.org/10.1002/cphc.201600480.'
ieee: 'T. Udayabhaskararao, P. K. Kundu, J. Ahrens, and R. Klajn, Inside cover:
Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters
(ChemPhysChem 12/2016), vol. 17, no. 12. Wiley, 2016, pp. 1711–1711.'
ista: 'Udayabhaskararao T, Kundu PK, Ahrens J, Klajn R. 2016. Inside cover: Reversible
photoisomerization of spiropyran on the surfaces of Au25 nanoclusters (ChemPhysChem
12/2016), Wiley,p.'
mla: 'Udayabhaskararao, T., et al. “Inside Cover: Reversible Photoisomerization
of Spiropyran on the Surfaces of Au25 Nanoclusters (ChemPhysChem 12/2016).” ChemPhysChem,
vol. 17, no. 12, Wiley, 2016, pp. 1711–1711, doi:10.1002/cphc.201600480.'
short: 'T. Udayabhaskararao, P.K. Kundu, J. Ahrens, R. Klajn, Inside Cover: Reversible
Photoisomerization of Spiropyran on the Surfaces of Au25 Nanoclusters (ChemPhysChem
12/2016), Wiley, 2016.'
date_created: 2023-08-01T09:43:07Z
date_published: 2016-06-17T00:00:00Z
date_updated: 2023-08-07T12:43:38Z
day: '17'
doi: 10.1002/cphc.201600480
extern: '1'
intvolume: ' 17'
issue: '12'
keyword:
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1002/cphc.201600480
month: '06'
oa: 1
oa_version: Published Version
page: 1711-1711
publication: ChemPhysChem
publication_identifier:
eissn:
- 1439-7641
issn:
- 1439-4235
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: 'Inside cover: Reversible photoisomerization of spiropyran on the surfaces
of Au25 nanoclusters (ChemPhysChem 12/2016)'
type: other_academic_publication
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 17
year: '2016'
...
---
_id: '13389'
abstract:
- lang: eng
text: Au25 nanoclusters functionalized with a spiropyran molecular switch are synthesized
via a ligand-exchange reaction at low temperature. The resulting nanoclusters
are characterized by optical and NMR spectroscopies as well as by mass spectrometry.
Spiropyran bound to nanoclusters isomerizes in a reversible fashion when exposed
to UV and visible light, and its properties are similar to those of free spiropyran
molecules in solution. The reversible photoisomerization entails the modulation
of fluorescence as well as the light-controlled self-assembly of nanoclusters.
article_processing_charge: No
article_type: original
author:
- first_name: T.
full_name: Udayabhaskararao, T.
last_name: Udayabhaskararao
- first_name: Pintu K.
full_name: Kundu, Pintu K.
last_name: Kundu
- first_name: Johannes
full_name: Ahrens, Johannes
last_name: Ahrens
- first_name: Rafal
full_name: Klajn, Rafal
id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b
last_name: Klajn
citation:
ama: Udayabhaskararao T, Kundu PK, Ahrens J, Klajn R. Reversible photoisomerization
of spiropyran on the surfaces of Au25 nanoclusters. ChemPhysChem. 2016;17(12):1805-1809.
doi:10.1002/cphc.201500897
apa: Udayabhaskararao, T., Kundu, P. K., Ahrens, J., & Klajn, R. (2016). Reversible
photoisomerization of spiropyran on the surfaces of Au25 nanoclusters. ChemPhysChem.
Wiley. https://doi.org/10.1002/cphc.201500897
chicago: Udayabhaskararao, T., Pintu K. Kundu, Johannes Ahrens, and Rafal Klajn.
“Reversible Photoisomerization of Spiropyran on the Surfaces of Au25 Nanoclusters.”
ChemPhysChem. Wiley, 2016. https://doi.org/10.1002/cphc.201500897.
ieee: T. Udayabhaskararao, P. K. Kundu, J. Ahrens, and R. Klajn, “Reversible photoisomerization
of spiropyran on the surfaces of Au25 nanoclusters,” ChemPhysChem, vol.
17, no. 12. Wiley, pp. 1805–1809, 2016.
ista: Udayabhaskararao T, Kundu PK, Ahrens J, Klajn R. 2016. Reversible photoisomerization
of spiropyran on the surfaces of Au25 nanoclusters. ChemPhysChem. 17(12), 1805–1809.
mla: Udayabhaskararao, T., et al. “Reversible Photoisomerization of Spiropyran on
the Surfaces of Au25 Nanoclusters.” ChemPhysChem, vol. 17, no. 12, Wiley,
2016, pp. 1805–09, doi:10.1002/cphc.201500897.
short: T. Udayabhaskararao, P.K. Kundu, J. Ahrens, R. Klajn, ChemPhysChem 17 (2016)
1805–1809.
date_created: 2023-08-01T09:43:18Z
date_published: 2016-06-17T00:00:00Z
date_updated: 2023-08-07T12:46:46Z
day: '17'
doi: 10.1002/cphc.201500897
extern: '1'
external_id:
pmid:
- '26593975'
intvolume: ' 17'
issue: '12'
keyword:
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
month: '06'
oa_version: None
page: 1805-1809
pmid: 1
publication: ChemPhysChem
publication_identifier:
eissn:
- 1439-7641
issn:
- 1439-4235
publication_status: published
publisher: Wiley
quality_controlled: '1'
scopus_import: '1'
status: public
title: Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 17
year: '2016'
...
---
_id: '10376'
abstract:
- lang: eng
text: Nucleation processes are at the heart of a large number of phenomena, from
cloud formation to protein crystallization. A recently emerging area where nucleation
is highly relevant is the initiation of filamentous protein self-assembly, a process
that has broad implications in many research areas ranging from medicine to nanotechnology.
As such, spontaneous nucleation of protein fibrils has received much attention
in recent years with many theoretical and experimental studies focusing on the
underlying physical principles. In this paper we make a step forward in this direction
and explore the early time behaviour of filamentous protein growth in the context
of nucleation theory. We first provide an overview of the thermodynamics and kinetics
of spontaneous nucleation of protein filaments in the presence of one relevant
degree of freedom, namely the cluster size. In this case, we review how key kinetic
observables, such as the reaction order of spontaneous nucleation, are directly
related to the physical size of the critical nucleus. We then focus on the increasingly
prominent case of filament nucleation that includes a conformational conversion
of the nucleating building-block as an additional slow step in the nucleation
process. Using computer simulations, we study the concentration dependence of
the nucleation rate. We find that, under these circumstances, the reaction order
of spontaneous nucleation with respect to the free monomer does no longer relate
to the overall physical size of the nucleating aggregate but rather to the portion
of the aggregate that actively participates in the conformational conversion.
Our results thus provide a novel interpretation of the common kinetic descriptors
of protein filament formation, including the reaction order of the nucleation
step or the scaling exponent of lag times, and put into perspective current theoretical
descriptions of protein aggregation.
acknowledgement: We acknowledge support from the Human Frontier Science Program and
Emmanuel College (A.Š.), St John’s and Peterhouse Colleges (T.C.T.M.), the Swiss
National Science Foundation (T.C.T.M.), the Biotechnology and Biological Sciences
Research Council (T.P.J.K.), the Frances and Augustus Newman Foundation (T.P.J.K.),
the European Research Council (T.C.T.M., T.P.J.K., and D.F.), and the Engineering
and Physical Sciences Research Council (D.F.).
article_number: '211926'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Anđela
full_name: Šarić, Anđela
id: bf63d406-f056-11eb-b41d-f263a6566d8b
last_name: Šarić
orcid: 0000-0002-7854-2139
- first_name: Thomas C. T.
full_name: Michaels, Thomas C. T.
last_name: Michaels
- first_name: Alessio
full_name: Zaccone, Alessio
last_name: Zaccone
- first_name: Tuomas P. J.
full_name: Knowles, Tuomas P. J.
last_name: Knowles
- first_name: Daan
full_name: Frenkel, Daan
last_name: Frenkel
citation:
ama: 'Šarić A, Michaels TCT, Zaccone A, Knowles TPJ, Frenkel D. Kinetics of spontaneous
filament nucleation via oligomers: Insights from theory and simulation. The
Journal of Chemical Physics. 2016;145(21). doi:10.1063/1.4965040'
apa: 'Šarić, A., Michaels, T. C. T., Zaccone, A., Knowles, T. P. J., & Frenkel,
D. (2016). Kinetics of spontaneous filament nucleation via oligomers: Insights
from theory and simulation. The Journal of Chemical Physics. American Institute
of Physics. https://doi.org/10.1063/1.4965040'
chicago: 'Šarić, Anđela, Thomas C. T. Michaels, Alessio Zaccone, Tuomas P. J. Knowles,
and Daan Frenkel. “Kinetics of Spontaneous Filament Nucleation via Oligomers:
Insights from Theory and Simulation.” The Journal of Chemical Physics.
American Institute of Physics, 2016. https://doi.org/10.1063/1.4965040.'
ieee: 'A. Šarić, T. C. T. Michaels, A. Zaccone, T. P. J. Knowles, and D. Frenkel,
“Kinetics of spontaneous filament nucleation via oligomers: Insights from theory
and simulation,” The Journal of Chemical Physics, vol. 145, no. 21. American
Institute of Physics, 2016.'
ista: 'Šarić A, Michaels TCT, Zaccone A, Knowles TPJ, Frenkel D. 2016. Kinetics
of spontaneous filament nucleation via oligomers: Insights from theory and simulation.
The Journal of Chemical Physics. 145(21), 211926.'
mla: 'Šarić, Anđela, et al. “Kinetics of Spontaneous Filament Nucleation via Oligomers:
Insights from Theory and Simulation.” The Journal of Chemical Physics,
vol. 145, no. 21, 211926, American Institute of Physics, 2016, doi:10.1063/1.4965040.'
short: A. Šarić, T.C.T. Michaels, A. Zaccone, T.P.J. Knowles, D. Frenkel, The Journal
of Chemical Physics 145 (2016).
date_created: 2021-11-29T10:01:57Z
date_published: 2016-12-01T00:00:00Z
date_updated: 2021-11-29T10:33:11Z
day: '01'
doi: 10.1063/1.4965040
extern: '1'
external_id:
arxiv:
- '1610.02320'
pmid:
- '28799382'
intvolume: ' 145'
issue: '21'
keyword:
- physical and theoretical chemistry
- general physics and astronomy
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://arxiv.org/abs/1610.02320
month: '12'
oa: 1
oa_version: Preprint
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: American Institute of Physics
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Kinetics of spontaneous filament nucleation via oligomers: Insights from theory
and simulation'
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 145
year: '2016'
...
---
_id: '10380'
abstract:
- lang: eng
text: Using non-equilibrium molecular dynamics simulations, it has been recently
demonstrated that water molecules align in response to an imposed temperature
gradient, resulting in an effective electric field. Here, we investigate how thermally
induced fields depend on the underlying treatment of long-ranged interactions.
For the short-ranged Wolf method and Ewald summation, we find the peak strength
of the field to range between 2 × 107 and 5 × 107 V/m for a temperature gradient
of 5.2 K/Å. Our value for the Wolf method is therefore an order of magnitude lower
than the literature value [J. A. Armstrong and F. Bresme, J. Chem. Phys. 139,
014504 (2013); J. Armstrong et al., J. Chem. Phys. 143, 036101 (2015)]. We show
that this discrepancy can be traced back to the use of an incorrect kernel in
the calculation of the electrostatic field. More seriously, we find that the Wolf
method fails to predict correct molecular orientations, resulting in dipole densities
with opposite sign to those computed using Ewald summation. By considering two
different multipole expansions, we show that, for inhomogeneous polarisations,
the quadrupole contribution can be significant and even outweigh the dipole contribution
to the field. Finally, we propose a more accurate way of calculating the electrostatic
potential and the field. In particular, we show that averaging the microscopic
field analytically to obtain the macroscopic Maxwell field reduces the error bars
by up to an order of magnitude. As a consequence, the simulation times required
to reach a given statistical accuracy decrease by up to two orders of magnitude.
acknowledgement: The authors should like to dedicate this paper to the memory of Simon
de Leeuw, who was a pioneer in the calculation of Coulomb effects in simulations.
P.W. would like to thank the Austrian Academy of Sciences for financial support
through a DOC Fellowship, and for covering the travel expenses for the CECAM workshop
in Zaragoza in May 2015, where these results were first presented. P.W. would also
like to thank Chao Zhang for pointing out the equivalence of the two expressions
for the electric field discussed in Sec. VI D, Michiel Sprik for emphasising the
importance of the quadrupole contribution in experimental studies of interfacial
systems, as well as Aleks Reinhardt and other members of the Frenkel and Dellago
groups for their advice. We further acknowledge support from the Federation of Austrian
Industry (IV) Carinthia (P.W.), the University of Zagreb and Erasmus SMP (D. Fijan),
the Human Frontier Science Program and Emmanuel College (A.Š.), the Austrian Science
Fund FWF within the SFB Vicom project F41 (C.D.), and the Engineering and Physical
Sciences Research Council Programme Grant No. EP/I001352/1 (D.F.). Additional data
related to this publication are available at the University of Cambridge data repository
(http://dx.doi.org/10.17863/CAM.118).
article_number: '224102'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: P.
full_name: Wirnsberger, P.
last_name: Wirnsberger
- first_name: D.
full_name: Fijan, D.
last_name: Fijan
- first_name: Anđela
full_name: Šarić, Anđela
id: bf63d406-f056-11eb-b41d-f263a6566d8b
last_name: Šarić
orcid: 0000-0002-7854-2139
- first_name: M.
full_name: Neumann, M.
last_name: Neumann
- first_name: C.
full_name: Dellago, C.
last_name: Dellago
- first_name: D.
full_name: Frenkel, D.
last_name: Frenkel
citation:
ama: Wirnsberger P, Fijan D, Šarić A, Neumann M, Dellago C, Frenkel D. Non-equilibrium
simulations of thermally induced electric fields in water. The Journal of Chemical
Physics. 2016;144(22). doi:10.1063/1.4953036
apa: Wirnsberger, P., Fijan, D., Šarić, A., Neumann, M., Dellago, C., & Frenkel,
D. (2016). Non-equilibrium simulations of thermally induced electric fields in
water. The Journal of Chemical Physics. American Institute of Physics.
https://doi.org/10.1063/1.4953036
chicago: Wirnsberger, P., D. Fijan, Anđela Šarić, M. Neumann, C. Dellago, and D.
Frenkel. “Non-Equilibrium Simulations of Thermally Induced Electric Fields in
Water.” The Journal of Chemical Physics. American Institute of Physics,
2016. https://doi.org/10.1063/1.4953036.
ieee: P. Wirnsberger, D. Fijan, A. Šarić, M. Neumann, C. Dellago, and D. Frenkel,
“Non-equilibrium simulations of thermally induced electric fields in water,” The
Journal of Chemical Physics, vol. 144, no. 22. American Institute of Physics,
2016.
ista: Wirnsberger P, Fijan D, Šarić A, Neumann M, Dellago C, Frenkel D. 2016. Non-equilibrium
simulations of thermally induced electric fields in water. The Journal of Chemical
Physics. 144(22), 224102.
mla: Wirnsberger, P., et al. “Non-Equilibrium Simulations of Thermally Induced Electric
Fields in Water.” The Journal of Chemical Physics, vol. 144, no. 22, 224102,
American Institute of Physics, 2016, doi:10.1063/1.4953036.
short: P. Wirnsberger, D. Fijan, A. Šarić, M. Neumann, C. Dellago, D. Frenkel, The
Journal of Chemical Physics 144 (2016).
date_created: 2021-11-29T11:08:52Z
date_published: 2016-06-10T00:00:00Z
date_updated: 2021-11-29T13:09:08Z
day: '10'
doi: 10.1063/1.4953036
extern: '1'
external_id:
arxiv:
- '1602.02734'
pmid:
- '27305991'
intvolume: ' 144'
issue: '22'
keyword:
- physical and theoretical chemistry
- general physics and astronomy
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://arxiv.org/abs/1602.02734
month: '06'
oa: 1
oa_version: Preprint
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: American Institute of Physics
quality_controlled: '1'
scopus_import: '1'
status: public
title: Non-equilibrium simulations of thermally induced electric fields in water
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 144
year: '2016'
...
---
_id: '13397'
abstract:
- lang: eng
text: Self-assembly of inorganic nanoparticles has been studied extensively for
particles having different sizes and compositions. However, relatively little
attention has been devoted to how the shape and surface chemistry of magnetic
nanoparticles affects their self-assembly properties. Here, we undertook a combined
experiment–theory study aimed at better understanding of the self-assembly of
cubic magnetite (Fe3O4) particles. We demonstrated that, depending on the experimental
parameters, such as the direction of the magnetic field and nanoparticle density,
a variety of superstructures can be obtained, including one-dimensional filaments
and helices, as well as C-shaped assemblies described here for the first time.
Furthermore, we functionalized the surfaces of the magnetic nanocubes with light-sensitive
ligands. Using these modified nanoparticles, we were able to achieve orthogonal
control of self-assembly using a magnetic field and light.
article_processing_charge: No
article_type: original
author:
- first_name: Gurvinder
full_name: Singh, Gurvinder
last_name: Singh
- first_name: Henry
full_name: Chan, Henry
last_name: Chan
- first_name: T.
full_name: Udayabhaskararao, T.
last_name: Udayabhaskararao
- first_name: Elijah
full_name: Gelman, Elijah
last_name: Gelman
- first_name: Davide
full_name: Peddis, Davide
last_name: Peddis
- first_name: Artem
full_name: Baskin, Artem
last_name: Baskin
- first_name: Gregory
full_name: Leitus, Gregory
last_name: Leitus
- first_name: Petr
full_name: Král, Petr
last_name: Král
- first_name: Rafal
full_name: Klajn, Rafal
id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b
last_name: Klajn
citation:
ama: Singh G, Chan H, Udayabhaskararao T, et al. Magnetic field-induced self-assembly
of iron oxide nanocubes. Faraday Discussions. 2015;181:403-421. doi:10.1039/c4fd00265b
apa: Singh, G., Chan, H., Udayabhaskararao, T., Gelman, E., Peddis, D., Baskin,
A., … Klajn, R. (2015). Magnetic field-induced self-assembly of iron oxide nanocubes.
Faraday Discussions. Royal Society of Chemistry. https://doi.org/10.1039/c4fd00265b
chicago: Singh, Gurvinder, Henry Chan, T. Udayabhaskararao, Elijah Gelman, Davide
Peddis, Artem Baskin, Gregory Leitus, Petr Král, and Rafal Klajn. “Magnetic Field-Induced
Self-Assembly of Iron Oxide Nanocubes.” Faraday Discussions. Royal Society
of Chemistry, 2015. https://doi.org/10.1039/c4fd00265b.
ieee: G. Singh et al., “Magnetic field-induced self-assembly of iron oxide
nanocubes,” Faraday Discussions, vol. 181. Royal Society of Chemistry,
pp. 403–421, 2015.
ista: Singh G, Chan H, Udayabhaskararao T, Gelman E, Peddis D, Baskin A, Leitus
G, Král P, Klajn R. 2015. Magnetic field-induced self-assembly of iron oxide nanocubes.
Faraday Discussions. 181, 403–421.
mla: Singh, Gurvinder, et al. “Magnetic Field-Induced Self-Assembly of Iron Oxide
Nanocubes.” Faraday Discussions, vol. 181, Royal Society of Chemistry,
2015, pp. 403–21, doi:10.1039/c4fd00265b.
short: G. Singh, H. Chan, T. Udayabhaskararao, E. Gelman, D. Peddis, A. Baskin,
G. Leitus, P. Král, R. Klajn, Faraday Discussions 181 (2015) 403–421.
date_created: 2023-08-01T09:45:17Z
date_published: 2015-01-02T00:00:00Z
date_updated: 2023-08-07T13:06:23Z
day: '02'
doi: 10.1039/c4fd00265b
extern: '1'
external_id:
pmid:
- '25920522'
intvolume: ' 181'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1039/C4FD00265B
month: '01'
oa: 1
oa_version: Published Version
page: 403-421
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: Magnetic field-induced self-assembly of iron oxide nanocubes
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 181
year: '2015'
...
---
_id: '13398'
article_processing_charge: No
article_type: letter_note
author:
- first_name: Yugang
full_name: Sun, Yugang
last_name: Sun
- first_name: Leonardo
full_name: Scarabelli, Leonardo
last_name: Scarabelli
- first_name: Nicholas
full_name: Kotov, Nicholas
last_name: Kotov
- first_name: Moritz
full_name: Tebbe, Moritz
last_name: Tebbe
- first_name: Xiao-Min
full_name: Lin, Xiao-Min
last_name: Lin
- first_name: Ward
full_name: Brullot, Ward
last_name: Brullot
- first_name: Lucio
full_name: Isa, Lucio
last_name: Isa
- first_name: Peter
full_name: Schurtenberger, Peter
last_name: Schurtenberger
- first_name: Helmuth
full_name: Moehwald, Helmuth
last_name: Moehwald
- first_name: Igor
full_name: Fedin, Igor
last_name: Fedin
- first_name: Orlin
full_name: Velev, Orlin
last_name: Velev
- first_name: Damien
full_name: Faivre, Damien
last_name: Faivre
- first_name: Christopher
full_name: Sorensen, Christopher
last_name: Sorensen
- first_name: Régine
full_name: Perzynski, Régine
last_name: Perzynski
- first_name: Munish
full_name: Chanana, Munish
last_name: Chanana
- first_name: Zhihai
full_name: Li, Zhihai
last_name: Li
- first_name: Fernando
full_name: Bresme, Fernando
last_name: Bresme
- first_name: Petr
full_name: Král, Petr
last_name: Král
- first_name: Emre
full_name: Firlar, Emre
last_name: Firlar
- first_name: David
full_name: Schiffrin, David
last_name: Schiffrin
- first_name: Joao Batista
full_name: Souza Junior, Joao Batista
last_name: Souza Junior
- first_name: Andreas
full_name: Fery, Andreas
last_name: Fery
- first_name: Elena
full_name: Shevchenko, Elena
last_name: Shevchenko
- first_name: Ozgur
full_name: Tarhan, Ozgur
last_name: Tarhan
- first_name: Armand Paul
full_name: Alivisatos, Armand Paul
last_name: Alivisatos
- first_name: Sabrina
full_name: Disch, Sabrina
last_name: Disch
- first_name: Rafal
full_name: Klajn, Rafal
id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b
last_name: Klajn
- first_name: Suvojit
full_name: Ghosh, Suvojit
last_name: Ghosh
citation:
ama: 'Sun Y, Scarabelli L, Kotov N, et al. Field-assisted self-assembly process:
General discussion. Faraday Discussions. 2015;181:463-479. doi:10.1039/c5fd90041g'
apa: 'Sun, Y., Scarabelli, L., Kotov, N., Tebbe, M., Lin, X.-M., Brullot, W., …
Ghosh, S. (2015). Field-assisted self-assembly process: General discussion. Faraday
Discussions. Royal Society of Chemistry. https://doi.org/10.1039/c5fd90041g'
chicago: 'Sun, Yugang, Leonardo Scarabelli, Nicholas Kotov, Moritz Tebbe, Xiao-Min
Lin, Ward Brullot, Lucio Isa, et al. “Field-Assisted Self-Assembly Process: General
Discussion.” Faraday Discussions. Royal Society of Chemistry, 2015. https://doi.org/10.1039/c5fd90041g.'
ieee: 'Y. Sun et al., “Field-assisted self-assembly process: General discussion,”
Faraday Discussions, vol. 181. Royal Society of Chemistry, pp. 463–479,
2015.'
ista: 'Sun Y, Scarabelli L, Kotov N, Tebbe M, Lin X-M, Brullot W, Isa L, Schurtenberger
P, Moehwald H, Fedin I, Velev O, Faivre D, Sorensen C, Perzynski R, Chanana M,
Li Z, Bresme F, Král P, Firlar E, Schiffrin D, Souza Junior JB, Fery A, Shevchenko
E, Tarhan O, Alivisatos AP, Disch S, Klajn R, Ghosh S. 2015. Field-assisted self-assembly
process: General discussion. Faraday Discussions. 181, 463–479.'
mla: 'Sun, Yugang, et al. “Field-Assisted Self-Assembly Process: General Discussion.”
Faraday Discussions, vol. 181, Royal Society of Chemistry, 2015, pp. 463–79,
doi:10.1039/c5fd90041g.'
short: Y. Sun, L. Scarabelli, N. Kotov, M. Tebbe, X.-M. Lin, W. Brullot, L. Isa,
P. Schurtenberger, H. Moehwald, I. Fedin, O. Velev, D. Faivre, C. Sorensen, R.
Perzynski, M. Chanana, Z. Li, F. Bresme, P. Král, E. Firlar, D. Schiffrin, J.B.
Souza Junior, A. Fery, E. Shevchenko, O. Tarhan, A.P. Alivisatos, S. Disch, R.
Klajn, S. Ghosh, Faraday Discussions 181 (2015) 463–479.
date_created: 2023-08-01T09:45:29Z
date_published: 2015-07-07T00:00:00Z
date_updated: 2023-08-08T07:16:20Z
day: '07'
doi: 10.1039/c5fd90041g
extern: '1'
external_id:
pmid:
- '26149295'
intvolume: ' 181'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
month: '07'
oa_version: None
page: 463-479
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: 'Field-assisted self-assembly process: General discussion'
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 181
year: '2015'
...
---
_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: '8470'
abstract:
- lang: eng
text: 'Adding a new dimension: 4D or 3D proton‐detected spectra of perdeuterated
protein samples with 1H labelled amides and methyl groups permit collecting unambiguous
distance restraints with high sensitivity and determining protein structure by
solid‐state NMR (see picture).'
article_processing_charge: No
article_type: original
author:
- first_name: Matthias
full_name: Huber, Matthias
last_name: Huber
- first_name: Sebastian
full_name: Hiller, Sebastian
last_name: Hiller
- first_name: Paul
full_name: Schanda, Paul
id: 7B541462-FAF6-11E9-A490-E8DFE5697425
last_name: Schanda
orcid: 0000-0002-9350-7606
- first_name: Matthias
full_name: Ernst, Matthias
last_name: Ernst
- first_name: Anja
full_name: Böckmann, Anja
last_name: Böckmann
- first_name: René
full_name: Verel, René
last_name: Verel
- first_name: Beat H.
full_name: Meier, Beat H.
last_name: Meier
citation:
ama: Huber M, Hiller S, Schanda P, et al. A proton-detected 4D solid-state NMR experiment
for protein structure determination. ChemPhysChem. 2011;12(5):915-918.
doi:10.1002/cphc.201100062
apa: Huber, M., Hiller, S., Schanda, P., Ernst, M., Böckmann, A., Verel, R., &
Meier, B. H. (2011). A proton-detected 4D solid-state NMR experiment for protein
structure determination. ChemPhysChem. Wiley. https://doi.org/10.1002/cphc.201100062
chicago: Huber, Matthias, Sebastian Hiller, Paul Schanda, Matthias Ernst, Anja Böckmann,
René Verel, and Beat H. Meier. “A Proton-Detected 4D Solid-State NMR Experiment
for Protein Structure Determination.” ChemPhysChem. Wiley, 2011. https://doi.org/10.1002/cphc.201100062.
ieee: M. Huber et al., “A proton-detected 4D solid-state NMR experiment for
protein structure determination,” ChemPhysChem, vol. 12, no. 5. Wiley,
pp. 915–918, 2011.
ista: Huber M, Hiller S, Schanda P, Ernst M, Böckmann A, Verel R, Meier BH. 2011.
A proton-detected 4D solid-state NMR experiment for protein structure determination.
ChemPhysChem. 12(5), 915–918.
mla: Huber, Matthias, et al. “A Proton-Detected 4D Solid-State NMR Experiment for
Protein Structure Determination.” ChemPhysChem, vol. 12, no. 5, Wiley,
2011, pp. 915–18, doi:10.1002/cphc.201100062.
short: M. Huber, S. Hiller, P. Schanda, M. Ernst, A. Böckmann, R. Verel, B.H. Meier,
ChemPhysChem 12 (2011) 915–918.
date_created: 2020-09-18T10:10:56Z
date_published: 2011-02-15T00:00:00Z
date_updated: 2021-01-12T08:19:30Z
day: '15'
doi: 10.1002/cphc.201100062
extern: '1'
intvolume: ' 12'
issue: '5'
keyword:
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
month: '02'
oa_version: None
page: 915-918
publication: ChemPhysChem
publication_identifier:
issn:
- 1439-4235
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: A proton-detected 4D solid-state NMR experiment for protein structure determination
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 12
year: '2011'
...
---
_id: '10128'
abstract:
- lang: eng
text: 'An extensive computational study of the conformational preferences of three
capped dipeptides: Ac-Xxx-Phe-NH2, Xxx = Gly, Ala, Val is reported. On the basis
of local second-order Møller–Plesset perturbation theory (LMP2) and DFT computations
we were able to identify the experimentally observed conformers as γL–γL(g−) and
β-turn I(g+) in Ac-Gly-Phe-NH2, and Ac-Ala-Phe-NH2, and as the closely related
γL(g+)–γL(g−) and β-turn I(a,g+) in Ac-Val-Phe-NH2. In contrast to the experimental
observation that peptides with bulky side chain have a propensity for β-turns,
we show that in Ac-Val-Phe-NH2 the minimum energy structure corresponds to the
experimentally non detected β-strand.'
acknowledgement: This work has been supported by the MZOŠ projects 098-0352851-2921
and 119-1191342-2959.
article_processing_charge: No
article_type: original
author:
- first_name: Anđela
full_name: Šarić, Anđela
id: bf63d406-f056-11eb-b41d-f263a6566d8b
last_name: Šarić
orcid: 0000-0002-7854-2139
- first_name: T.
full_name: Hrenar, T.
last_name: Hrenar
- first_name: M.
full_name: Mališ, M.
last_name: Mališ
- first_name: N.
full_name: Došlić, N.
last_name: Došlić
citation:
ama: Šarić A, Hrenar T, Mališ M, Došlić N. Quantum mechanical study of secondary
structure formation in protected dipeptides. Physical Chemistry Chemical Physics.
2010;12(18):4678-4685. doi:10.1039/b923041f
apa: Šarić, A., Hrenar, T., Mališ, M., & Došlić, N. (2010). Quantum mechanical
study of secondary structure formation in protected dipeptides. Physical Chemistry
Chemical Physics. Royal Society of Chemistry . https://doi.org/10.1039/b923041f
chicago: Šarić, Anđela, T. Hrenar, M. Mališ, and N. Došlić. “Quantum Mechanical
Study of Secondary Structure Formation in Protected Dipeptides.” Physical Chemistry
Chemical Physics. Royal Society of Chemistry , 2010. https://doi.org/10.1039/b923041f.
ieee: A. Šarić, T. Hrenar, M. Mališ, and N. Došlić, “Quantum mechanical study of
secondary structure formation in protected dipeptides,” Physical Chemistry
Chemical Physics, vol. 12, no. 18. Royal Society of Chemistry , pp. 4678–4685,
2010.
ista: Šarić A, Hrenar T, Mališ M, Došlić N. 2010. Quantum mechanical study of secondary
structure formation in protected dipeptides. Physical Chemistry Chemical Physics.
12(18), 4678–4685.
mla: Šarić, Anđela, et al. “Quantum Mechanical Study of Secondary Structure Formation
in Protected Dipeptides.” Physical Chemistry Chemical Physics, vol. 12,
no. 18, Royal Society of Chemistry , 2010, pp. 4678–85, doi:10.1039/b923041f.
short: A. Šarić, T. Hrenar, M. Mališ, N. Došlić, Physical Chemistry Chemical Physics
12 (2010) 4678–4685.
date_created: 2021-10-12T08:44:34Z
date_published: 2010-03-16T00:00:00Z
date_updated: 2021-10-12T09:49:22Z
day: '16'
doi: 10.1039/b923041f
extern: '1'
external_id:
pmid:
- '20428547'
intvolume: ' 12'
issue: '18'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
main_file_link:
- url: https://europepmc.org/article/med/20428547
month: '03'
oa_version: None
page: 4678-4685
pmid: 1
publication: Physical Chemistry Chemical Physics
publication_identifier:
issn:
- 1463-9076
- 1463-9084
publication_status: published
publisher: 'Royal Society of Chemistry '
quality_controlled: '1'
status: public
title: Quantum mechanical study of secondary structure formation in protected dipeptides
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 12
year: '2010'
...
---
_id: '10392'
abstract:
- lang: eng
text: Protonated formylmetallocenes [M(C5H5)(C5H4-CHOH)]+ (M = Fe, Ru) and their
isomers have been studied at the BP86 and B3LYP levels of density functional theory.
Oxygen-protonated isomers are the most stable forms in each case, with a plethora
of ring- or metal-protonated species at least ca. 14 and 10 kcal/mol higher in
energy for M = Fe and Ru, respectively. The computed rotational barriers around
the C−C bond connecting the cyclopentadienyl and protonated formyl moieties, ca.
18 kcal/mol, are indicative of substantial conjugation between these moieties.
Some of the ring- and iron-protonated species are models for possible intermediates
in Friedel–Crafts acylation of ferrocene, and the computations provide further
evidence that exo attack is clearly favored over endo attack of the electrophile
in this reaction. The structures of the most stable mono- and diprotonated formylferrocenes
are corroborated by the good agreement between GIAO-B3LYP-computed and experimental
NMR chemical shifts.
acknowledgement: M.B. wishes to thank Prof. W. Thiel and the Max-Planck-Institut für
Kohlenforschung for continuing support. A Humboldt fellowship for V.V. is gratefully
acknowledged. Computations were performed on Compaq XP1000 and ES40 workstations
as well as on an Intel Xeon PC cluster at the MPI Mülheim. A.S. thanks the Computing
Center of the University of Zagreb SRCE for allocating computer time on the Isabella
cluster.
article_processing_charge: No
article_type: original
author:
- first_name: Anđela
full_name: Šarić, Anđela
id: bf63d406-f056-11eb-b41d-f263a6566d8b
last_name: Šarić
orcid: 0000-0002-7854-2139
- first_name: Valerije
full_name: Vrček, Valerije
last_name: Vrček
- first_name: Michael
full_name: Bühl, Michael
last_name: Bühl
citation:
ama: Šarić A, Vrček V, Bühl M. Density functional study of protonated formylmetallocenes.
Organometallics. 2008;27(3):394-401. doi:10.1021/om700916f
apa: Šarić, A., Vrček, V., & Bühl, M. (2008). Density functional study of protonated
formylmetallocenes. Organometallics. American Chemical Society. https://doi.org/10.1021/om700916f
chicago: Šarić, Anđela, Valerije Vrček, and Michael Bühl. “Density Functional Study
of Protonated Formylmetallocenes.” Organometallics. American Chemical Society,
2008. https://doi.org/10.1021/om700916f.
ieee: A. Šarić, V. Vrček, and M. Bühl, “Density functional study of protonated formylmetallocenes,”
Organometallics, vol. 27, no. 3. American Chemical Society, pp. 394–401,
2008.
ista: Šarić A, Vrček V, Bühl M. 2008. Density functional study of protonated formylmetallocenes.
Organometallics. 27(3), 394–401.
mla: Šarić, Anđela, et al. “Density Functional Study of Protonated Formylmetallocenes.”
Organometallics, vol. 27, no. 3, American Chemical Society, 2008, pp. 394–401,
doi:10.1021/om700916f.
short: A. Šarić, V. Vrček, M. Bühl, Organometallics 27 (2008) 394–401.
date_created: 2021-11-29T15:31:06Z
date_published: 2008-01-15T00:00:00Z
date_updated: 2021-11-30T08:04:44Z
day: '15'
doi: 10.1021/om700916f
extern: '1'
intvolume: ' 27'
issue: '3'
keyword:
- Inorganic Chemistry
- Organic Chemistry
- Physical and Theoretical Chemistry
language:
- iso: eng
main_file_link:
- url: https://pubs.acs.org/doi/10.1021/om700916f
month: '01'
oa_version: None
page: 394-401
publication: Organometallics
publication_identifier:
eissn:
- 1520-6041
issn:
- 0276-7333
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Density functional study of protonated formylmetallocenes
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 27
year: '2008'
...
---
_id: '13430'
abstract:
- lang: eng
text: Dynamic self-assembly (DySA) processes occurring outside of thermodynamic
equilibrium underlie many forms of adaptive and intellligent behaviors in natural
systems. Relatively little, however, is known about the principles that govern
DySA and the ways in which it can be extended to artificial ensembles. This article
discusses recent advances in both the theory and the practice of nonequilibrium
self-assembly. It is argued that a union of ideas from thermodynamics and dynamic
systems' theory can provide a general description of DySA. In parallel, heuristic
design rules can be used to construct DySA systems of increasing complexities
based on a variety of suitable interactions/potentials on length scales from nanoscopic
to macroscopic. Applications of these rules to magnetohydrodynamic DySA are also
discussed.
article_processing_charge: No
article_type: original
author:
- first_name: Marcin
full_name: Fialkowski, Marcin
last_name: Fialkowski
- first_name: Kyle J. M.
full_name: Bishop, Kyle J. M.
last_name: Bishop
- first_name: Rafal
full_name: Klajn, Rafal
id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b
last_name: Klajn
- first_name: Stoyan K.
full_name: Smoukov, Stoyan K.
last_name: Smoukov
- first_name: Christopher J.
full_name: Campbell, Christopher J.
last_name: Campbell
- first_name: Bartosz A.
full_name: Grzybowski, Bartosz A.
last_name: Grzybowski
citation:
ama: Fialkowski M, Bishop KJM, Klajn R, Smoukov SK, Campbell CJ, Grzybowski BA.
Principles and implementations of dissipative (dynamic) self-assembly. The
Journal of Physical Chemistry B. 2006;110(6):2482-2496. doi:10.1021/jp054153q
apa: Fialkowski, M., Bishop, K. J. M., Klajn, R., Smoukov, S. K., Campbell, C. J.,
& Grzybowski, B. A. (2006). Principles and implementations of dissipative
(dynamic) self-assembly. The Journal of Physical Chemistry B. American
Chemical Society. https://doi.org/10.1021/jp054153q
chicago: Fialkowski, Marcin, Kyle J. M. Bishop, Rafal Klajn, Stoyan K. Smoukov,
Christopher J. Campbell, and Bartosz A. Grzybowski. “Principles and Implementations
of Dissipative (Dynamic) Self-Assembly.” The Journal of Physical Chemistry
B. American Chemical Society, 2006. https://doi.org/10.1021/jp054153q.
ieee: M. Fialkowski, K. J. M. Bishop, R. Klajn, S. K. Smoukov, C. J. Campbell, and
B. A. Grzybowski, “Principles and implementations of dissipative (dynamic) self-assembly,”
The Journal of Physical Chemistry B, vol. 110, no. 6. American Chemical
Society, pp. 2482–2496, 2006.
ista: Fialkowski M, Bishop KJM, Klajn R, Smoukov SK, Campbell CJ, Grzybowski BA.
2006. Principles and implementations of dissipative (dynamic) self-assembly. The
Journal of Physical Chemistry B. 110(6), 2482–2496.
mla: Fialkowski, Marcin, et al. “Principles and Implementations of Dissipative (Dynamic)
Self-Assembly.” The Journal of Physical Chemistry B, vol. 110, no. 6, American
Chemical Society, 2006, pp. 2482–96, doi:10.1021/jp054153q.
short: M. Fialkowski, K.J.M. Bishop, R. Klajn, S.K. Smoukov, C.J. Campbell, B.A.
Grzybowski, The Journal of Physical Chemistry B 110 (2006) 2482–2496.
date_created: 2023-08-01T10:37:35Z
date_published: 2006-01-25T00:00:00Z
date_updated: 2023-08-08T11:33:08Z
day: '25'
doi: 10.1021/jp054153q
extern: '1'
external_id:
pmid:
- '16471845'
intvolume: ' 110'
issue: '6'
keyword:
- Materials Chemistry
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
language:
- iso: eng
month: '01'
oa_version: None
page: 2482-2496
pmid: 1
publication: The Journal of Physical Chemistry B
publication_identifier:
issn:
- 1520-6106
- 1520-5207
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Principles and implementations of dissipative (dynamic) self-assembly
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 110
year: '2006'
...