--- _id: '14012' abstract: - lang: eng text: Monochromatization of high-harmonic sources has opened fascinating perspectives regarding time-resolved photoemission from all phases of matter. Such studies have invariably involved the use of spectral filters or spectrally dispersive optical components that are inherently lossy and technically complex. Here we present a new technique for the spectral selection of near-threshold harmonics and their spatial separation from the driving beams without any optical elements. We discover the existence of a narrow phase-matching gate resulting from the combination of the non-collinear generation geometry in an extended medium, atomic resonances and absorption. Our technique offers a filter contrast of up to 104 for the selected harmonics against the adjacent ones and offers multiple temporally synchronized beamlets in a single unified scheme. We demonstrate the selective generation of 133, 80 or 56 nm femtosecond pulses from a 400-nm driver, which is specific to the target gas. These results open new pathways towards phase-sensitive multi-pulse spectroscopy in the vacuum- and extreme-ultraviolet, and frequency-selective output coupling from enhancement cavities. article_processing_charge: No article_type: original author: - first_name: Rajendran full_name: Rajeev, Rajendran last_name: Rajeev - first_name: Johannes full_name: Hellwagner, Johannes last_name: Hellwagner - first_name: Anne full_name: Schumacher, Anne last_name: Schumacher - first_name: Inga full_name: Jordan, Inga last_name: Jordan - first_name: Martin full_name: Huppert, Martin last_name: Huppert - first_name: Andres full_name: Tehlar, Andres last_name: Tehlar - first_name: Bhargava Ram full_name: Niraghatam, Bhargava Ram last_name: Niraghatam - first_name: Denitsa Rangelova full_name: Baykusheva, Denitsa Rangelova id: 71b4d059-2a03-11ee-914d-dfa3beed6530 last_name: Baykusheva - first_name: 'Nan' full_name: Lin, Nan last_name: Lin - first_name: Aaron full_name: von Conta, Aaron last_name: von Conta - first_name: Hans Jakob full_name: Wörner, Hans Jakob last_name: Wörner citation: ama: 'Rajeev R, Hellwagner J, Schumacher A, et al. In situ frequency gating and beam splitting of vacuum- and extreme-ultraviolet pulses. Light: Science & Applications. 2016;5(11):e16170-e16170. doi:10.1038/lsa.2016.170' apa: 'Rajeev, R., Hellwagner, J., Schumacher, A., Jordan, I., Huppert, M., Tehlar, A., … Wörner, H. J. (2016). In situ frequency gating and beam splitting of vacuum- and extreme-ultraviolet pulses. Light: Science & Applications. Springer Nature. https://doi.org/10.1038/lsa.2016.170' chicago: 'Rajeev, Rajendran, Johannes Hellwagner, Anne Schumacher, Inga Jordan, Martin Huppert, Andres Tehlar, Bhargava Ram Niraghatam, et al. “In Situ Frequency Gating and Beam Splitting of Vacuum- and Extreme-Ultraviolet Pulses.” Light: Science & Applications. Springer Nature, 2016. https://doi.org/10.1038/lsa.2016.170.' ieee: 'R. Rajeev et al., “In situ frequency gating and beam splitting of vacuum- and extreme-ultraviolet pulses,” Light: Science & Applications, vol. 5, no. 11. Springer Nature, pp. e16170–e16170, 2016.' ista: 'Rajeev R, Hellwagner J, Schumacher A, Jordan I, Huppert M, Tehlar A, Niraghatam BR, Baykusheva DR, Lin N, von Conta A, Wörner HJ. 2016. In situ frequency gating and beam splitting of vacuum- and extreme-ultraviolet pulses. Light: Science & Applications. 5(11), e16170–e16170.' mla: 'Rajeev, Rajendran, et al. “In Situ Frequency Gating and Beam Splitting of Vacuum- and Extreme-Ultraviolet Pulses.” Light: Science & Applications, vol. 5, no. 11, Springer Nature, 2016, pp. e16170–e16170, doi:10.1038/lsa.2016.170.' short: 'R. Rajeev, J. Hellwagner, A. Schumacher, I. Jordan, M. Huppert, A. Tehlar, B.R. Niraghatam, D.R. Baykusheva, N. Lin, A. von Conta, H.J. Wörner, Light: Science & Applications 5 (2016) e16170–e16170.' date_created: 2023-08-10T06:37:25Z date_published: 2016-11-01T00:00:00Z date_updated: 2023-08-22T08:46:05Z day: '01' doi: 10.1038/lsa.2016.170 extern: '1' external_id: pmid: - '30167130' intvolume: ' 5' issue: '11' keyword: - Atomic and Molecular Physics - and Optics - Electronic - Optical and Magnetic Materials language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.1038/lsa.2016.170 month: '11' oa: 1 oa_version: Published Version page: e16170-e16170 pmid: 1 publication: 'Light: Science & Applications' publication_identifier: eissn: - 2047-7538 publication_status: published publisher: Springer Nature quality_controlled: '1' scopus_import: '1' status: public title: In situ frequency gating and beam splitting of vacuum- and extreme-ultraviolet pulses type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 5 year: '2016' ... --- _id: '9052' abstract: - lang: eng text: We describe colloidal Janus particles with metallic and dielectric faces that swim vigorously when illuminated by defocused optical tweezers without consuming any chemical fuel. Rather than wandering randomly, these optically-activated colloidal swimmers circulate back and forth through the beam of light, tracing out sinuous rosette patterns. We propose a model for this mode of light-activated transport that accounts for the observed behavior through a combination of self-thermophoresis and optically-induced torque. In the deterministic limit, this model yields trajectories that resemble rosette curves known as hypotrochoids. article_processing_charge: No article_type: original arxiv: 1 author: - first_name: Henrique full_name: Moyses, Henrique last_name: Moyses - first_name: Jérémie A full_name: Palacci, Jérémie A id: 8fb92548-2b22-11eb-b7c1-a3f0d08d7c7d last_name: Palacci orcid: 0000-0002-7253-9465 - first_name: Stefano full_name: Sacanna, Stefano last_name: Sacanna - first_name: David G. full_name: Grier, David G. last_name: Grier citation: ama: Moyses H, Palacci JA, Sacanna S, Grier DG. Trochoidal trajectories of self-propelled Janus particles in a diverging laser beam. Soft Matter. 2016;12(30):6357-6364. doi:10.1039/c6sm01163b apa: Moyses, H., Palacci, J. A., Sacanna, S., & Grier, D. G. (2016). Trochoidal trajectories of self-propelled Janus particles in a diverging laser beam. Soft Matter. Royal Society of Chemistry . https://doi.org/10.1039/c6sm01163b chicago: Moyses, Henrique, Jérémie A Palacci, Stefano Sacanna, and David G. Grier. “Trochoidal Trajectories of Self-Propelled Janus Particles in a Diverging Laser Beam.” Soft Matter. Royal Society of Chemistry , 2016. https://doi.org/10.1039/c6sm01163b. ieee: H. Moyses, J. A. Palacci, S. Sacanna, and D. G. Grier, “Trochoidal trajectories of self-propelled Janus particles in a diverging laser beam,” Soft Matter, vol. 12, no. 30. Royal Society of Chemistry , pp. 6357–6364, 2016. ista: Moyses H, Palacci JA, Sacanna S, Grier DG. 2016. Trochoidal trajectories of self-propelled Janus particles in a diverging laser beam. Soft Matter. 12(30), 6357–6364. mla: Moyses, Henrique, et al. “Trochoidal Trajectories of Self-Propelled Janus Particles in a Diverging Laser Beam.” Soft Matter, vol. 12, no. 30, Royal Society of Chemistry , 2016, pp. 6357–64, doi:10.1039/c6sm01163b. short: H. Moyses, J.A. Palacci, S. Sacanna, D.G. Grier, Soft Matter 12 (2016) 6357–6364. date_created: 2021-02-01T13:44:15Z date_published: 2016-08-14T00:00:00Z date_updated: 2023-02-23T13:47:40Z day: '14' doi: 10.1039/c6sm01163b extern: '1' external_id: arxiv: - '1609.01497' pmid: - '27338294' intvolume: ' 12' issue: '30' keyword: - General Chemistry - Condensed Matter Physics language: - iso: eng main_file_link: - open_access: '1' url: https://arxiv.org/abs/1609.01497 month: '08' oa: 1 oa_version: Preprint page: 6357-6364 pmid: 1 publication: Soft Matter publication_identifier: eissn: - 1744-6848 issn: - 1744-683X publication_status: published publisher: 'Royal Society of Chemistry ' quality_controlled: '1' scopus_import: '1' status: public title: Trochoidal trajectories of self-propelled Janus particles in a diverging laser beam type: journal_article user_id: D865714E-FA4E-11E9-B85B-F5C5E5697425 volume: 12 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: '10378' abstract: - lang: eng text: The ability of biological molecules to replicate themselves is the foundation of life, requiring a complex cellular machinery. However, a range of aberrant processes involve the self-replication of pathological protein structures without any additional assistance. One example is the autocatalytic generation of pathological protein aggregates, including amyloid fibrils, involved in neurodegenerative disorders. Here, we use computer simulations to identify the necessary requirements for the self-replication of fibrillar assemblies of proteins. We establish that a key physical determinant for this process is the affinity of proteins for the surfaces of fibrils. We find that self-replication can take place only in a very narrow regime of inter-protein interactions, implying a high level of sensitivity to system parameters and experimental conditions. We then compare our theoretical predictions with kinetic and biosensor measurements of fibrils formed from the Aβ peptide associated with Alzheimer’s disease. Our results show a quantitative connection between the kinetics of self-replication and the surface coverage of fibrils by monomeric proteins. These findings reveal the fundamental physical requirements for the formation of supra-molecular structures able to replicate themselves, and shed light on mechanisms in play in the proliferation of protein aggregates in nature. acknowledgement: We acknowledge support from the Human Frontier Science Program and Emmanuel College (A.Š.), the Leverhulme Trust and Magdalene College (A.K.B.), St John’s College (T.C.T.M.), the Biotechnology and Biological Sciences Research Council (T.P.J.K. and C.M.D.), the Frances and Augustus Newman Foundation (T.P.J.K.), the European Research Council (T.P.J.K., T.C.T.M., S.L. and D.F.), and the Engineering and Physical Sciences Research Council (D.F.). 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: Alexander K. full_name: Buell, Alexander K. last_name: Buell - first_name: Georg full_name: Meisl, Georg last_name: Meisl - first_name: Thomas C. T. full_name: Michaels, Thomas C. T. last_name: Michaels - first_name: Christopher M. full_name: Dobson, Christopher M. last_name: Dobson - first_name: Sara full_name: Linse, Sara last_name: Linse - 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, Buell AK, Meisl G, et al. Physical determinants of the self-replication of protein fibrils. Nature Physics. 2016;12(9):874-880. doi:10.1038/nphys3828 apa: Šarić, A., Buell, A. K., Meisl, G., Michaels, T. C. T., Dobson, C. M., Linse, S., … Frenkel, D. (2016). Physical determinants of the self-replication of protein fibrils. Nature Physics. Springer Nature. https://doi.org/10.1038/nphys3828 chicago: Šarić, Anđela, Alexander K. Buell, Georg Meisl, Thomas C. T. Michaels, Christopher M. Dobson, Sara Linse, Tuomas P. J. Knowles, and Daan Frenkel. “Physical Determinants of the Self-Replication of Protein Fibrils.” Nature Physics. Springer Nature, 2016. https://doi.org/10.1038/nphys3828. ieee: A. Šarić et al., “Physical determinants of the self-replication of protein fibrils,” Nature Physics, vol. 12, no. 9. Springer Nature, pp. 874–880, 2016. ista: Šarić A, Buell AK, Meisl G, Michaels TCT, Dobson CM, Linse S, Knowles TPJ, Frenkel D. 2016. Physical determinants of the self-replication of protein fibrils. Nature Physics. 12(9), 874–880. mla: Šarić, Anđela, et al. “Physical Determinants of the Self-Replication of Protein Fibrils.” Nature Physics, vol. 12, no. 9, Springer Nature, 2016, pp. 874–80, doi:10.1038/nphys3828. short: A. Šarić, A.K. Buell, G. Meisl, T.C.T. Michaels, C.M. Dobson, S. Linse, T.P.J. Knowles, D. Frenkel, Nature Physics 12 (2016) 874–880. date_created: 2021-11-29T10:36:11Z date_published: 2016-07-18T00:00:00Z date_updated: 2021-11-29T11:07:25Z day: '18' doi: 10.1038/nphys3828 extern: '1' external_id: pmid: - '31031819' intvolume: ' 12' issue: '9' keyword: - general physics and astronomy language: - iso: eng main_file_link: - open_access: '1' url: https://discovery.ucl.ac.uk/id/eprint/1517406/ month: '07' oa: 1 oa_version: Preprint page: 874-880 pmid: 1 publication: Nature Physics publication_identifier: eissn: - 1745-2481 issn: - 1745-2473 publication_status: published publisher: Springer Nature quality_controlled: '1' scopus_import: '1' status: public title: Physical determinants of the self-replication of protein fibrils type: journal_article user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9 volume: 12 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: '10381' abstract: - lang: eng text: We study phase behaviour of lipid-bilayer vesicles functionalised by ligand–receptor complexes made of synthetic DNA by introducing a modelling framework and a dedicated experimental platform. In particular, we perform Monte Carlo simulations that combine a coarse grained description of the lipid bilayer with state of art analytical models for multivalent ligand–receptor interactions. Using density of state calculations, we derive the partition function in pairs of vesicles and compute the number of ligand–receptor bonds as a function of temperature. Numerical results are compared to microscopy and fluorimetry experiments on large unilamellar vesicles decorated by DNA linkers carrying complementary overhangs. We find that vesicle aggregation is suppressed when the total number of linkers falls below a threshold value. Within the model proposed here, this is due to the higher configurational costs required to form inter-vesicle bridges as compared to intra-vesicle loops, which are in turn related to membrane deformability. Our findings and our numerical/experimental methodologies are applicable to the rational design of liposomes used as functional materials and drug delivery applications, as well as to study inter-membrane interactions in living systems, such as cell adhesion. article_processing_charge: No article_type: original arxiv: 1 author: - first_name: Stephan Jan full_name: Bachmann, Stephan Jan last_name: Bachmann - first_name: Jurij full_name: Kotar, Jurij last_name: Kotar - first_name: Lucia full_name: Parolini, Lucia last_name: Parolini - first_name: Anđela full_name: Šarić, Anđela id: bf63d406-f056-11eb-b41d-f263a6566d8b last_name: Šarić orcid: 0000-0002-7854-2139 - first_name: Pietro full_name: Cicuta, Pietro last_name: Cicuta - first_name: Lorenzo full_name: Di Michele, Lorenzo last_name: Di Michele - first_name: Bortolo Matteo full_name: Mognetti, Bortolo Matteo last_name: Mognetti citation: ama: Bachmann SJ, Kotar J, Parolini L, et al. Melting transition in lipid vesicles functionalised by mobile DNA linkers. Soft Matter. 2016;12(37):7804-7817. doi:10.1039/c6sm01515h apa: Bachmann, S. J., Kotar, J., Parolini, L., Šarić, A., Cicuta, P., Di Michele, L., & Mognetti, B. M. (2016). Melting transition in lipid vesicles functionalised by mobile DNA linkers. Soft Matter. Royal Society of Chemistry. https://doi.org/10.1039/c6sm01515h chicago: Bachmann, Stephan Jan, Jurij Kotar, Lucia Parolini, Anđela Šarić, Pietro Cicuta, Lorenzo Di Michele, and Bortolo Matteo Mognetti. “Melting Transition in Lipid Vesicles Functionalised by Mobile DNA Linkers.” Soft Matter. Royal Society of Chemistry, 2016. https://doi.org/10.1039/c6sm01515h. ieee: S. J. Bachmann et al., “Melting transition in lipid vesicles functionalised by mobile DNA linkers,” Soft Matter, vol. 12, no. 37. Royal Society of Chemistry, pp. 7804–7817, 2016. ista: Bachmann SJ, Kotar J, Parolini L, Šarić A, Cicuta P, Di Michele L, Mognetti BM. 2016. Melting transition in lipid vesicles functionalised by mobile DNA linkers. Soft Matter. 12(37), 7804–7817. mla: Bachmann, Stephan Jan, et al. “Melting Transition in Lipid Vesicles Functionalised by Mobile DNA Linkers.” Soft Matter, vol. 12, no. 37, Royal Society of Chemistry, 2016, pp. 7804–17, doi:10.1039/c6sm01515h. short: S.J. Bachmann, J. Kotar, L. Parolini, A. Šarić, P. Cicuta, L. Di Michele, B.M. Mognetti, Soft Matter 12 (2016) 7804–7817. date_created: 2021-11-29T11:09:55Z date_published: 2016-08-19T00:00:00Z date_updated: 2021-11-29T13:09:00Z day: '19' doi: 10.1039/c6sm01515h extern: '1' external_id: arxiv: - '1608.05788' pmid: - '27722701' intvolume: ' 12' issue: '37' keyword: - condensed matter physics - general chemistry language: - iso: eng main_file_link: - open_access: '1' url: https://arxiv.org/abs/1608.05788 month: '08' oa: 1 oa_version: Preprint page: 7804-7817 pmid: 1 publication: Soft Matter publication_identifier: eissn: - 1744-6848 issn: - 1744-683X publication_status: published publisher: Royal Society of Chemistry quality_controlled: '1' scopus_import: '1' status: public title: Melting transition in lipid vesicles functionalised by mobile DNA linkers type: journal_article user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9 volume: 12 year: '2016' ... --- _id: '11579' abstract: - lang: eng text: CR7 is the brightest z = 6.6 Ly α emitter (LAE) known to date, and spectroscopic follow-up by Sobral et al. suggests that CR7 might host Population (Pop) III stars. We examine this interpretation using cosmological hydrodynamical simulations. Several simulated galaxies show the same ‘Pop III wave’ pattern observed in CR7. However, to reproduce the extreme CR7 Ly α/He II1640 line luminosities (⁠Lα/HeII⁠) a top-heavy initial mass function and a massive ( ≳ 107 M⊙) Pop III burst with age ≲ 2 Myr are required. Assuming that the observed properties of Ly α and He II emission are typical for Pop III, we predict that in the COSMOS/UDS/SA22 fields, 14 out of the 30 LAEs at z = 6.6 with Lα > 1043.3 erg s−1 should also host Pop III stars producing an observable LHeII≳1042.7ergs−1⁠. As an alternate explanation, we explore the possibility that CR7 is instead powered by accretion on to a direct collapse black hole. Our model predicts Lα, LHeII⁠, and X-ray luminosities that are in agreement with the observations. In any case, the observed properties of CR7 indicate that this galaxy is most likely powered by sources formed from pristine gas. We propose that further X-ray observations can distinguish between the two above scenarios. acknowledgement: SS acknowledges support from the Netherlands Organization for Scientific research (NWO), VENI grant 639.041.233. RS acknowledges support from the European Research Council under the European Union (FP/2007-2013)/ERC grant agreement no. 306476. DS acknowledges (i) financial support from the NWO through a Veni fellowship and (ii) funding from FCT through a FCT Investigator Starting Grant and Start-up Grant (IF/01154/2012/CP0189/CT0010) and from FCT grant PEstOE/FIS/UI2751/2014. article_processing_charge: No article_type: original arxiv: 1 author: - first_name: A. full_name: Pallottini, A. last_name: Pallottini - first_name: A. full_name: Ferrara, A. last_name: Ferrara - first_name: F. full_name: Pacucci, F. last_name: Pacucci - first_name: S. full_name: Gallerani, S. last_name: Gallerani - first_name: S. full_name: Salvadori, S. last_name: Salvadori - first_name: R. full_name: Schneider, R. last_name: Schneider - first_name: D. full_name: Schaerer, D. last_name: Schaerer - first_name: D. full_name: Sobral, D. last_name: Sobral - first_name: Jorryt J full_name: Matthee, Jorryt J id: 7439a258-f3c0-11ec-9501-9df22fe06720 last_name: Matthee orcid: 0000-0003-2871-127X citation: ama: 'Pallottini A, Ferrara A, Pacucci F, et al. The brightest Lyα emitter: Pop III or black hole? Monthly Notices of the Royal Astronomical Society. 2015;453(3):2465-2470. doi:10.1093/mnras/stv1795' apa: 'Pallottini, A., Ferrara, A., Pacucci, F., Gallerani, S., Salvadori, S., Schneider, R., … Matthee, J. J. (2015). The brightest Lyα emitter: Pop III or black hole? Monthly Notices of the Royal Astronomical Society. Oxford University Press. https://doi.org/10.1093/mnras/stv1795' chicago: 'Pallottini, A., A. Ferrara, F. Pacucci, S. Gallerani, S. Salvadori, R. Schneider, D. Schaerer, D. Sobral, and Jorryt J Matthee. “The Brightest Lyα Emitter: Pop III or Black Hole?” Monthly Notices of the Royal Astronomical Society. Oxford University Press, 2015. https://doi.org/10.1093/mnras/stv1795.' ieee: 'A. Pallottini et al., “The brightest Lyα emitter: Pop III or black hole?,” Monthly Notices of the Royal Astronomical Society, vol. 453, no. 3. Oxford University Press, pp. 2465–2470, 2015.' ista: 'Pallottini A, Ferrara A, Pacucci F, Gallerani S, Salvadori S, Schneider R, Schaerer D, Sobral D, Matthee JJ. 2015. The brightest Lyα emitter: Pop III or black hole? Monthly Notices of the Royal Astronomical Society. 453(3), 2465–2470.' mla: 'Pallottini, A., et al. “The Brightest Lyα Emitter: Pop III or Black Hole?” Monthly Notices of the Royal Astronomical Society, vol. 453, no. 3, Oxford University Press, 2015, pp. 2465–70, doi:10.1093/mnras/stv1795.' short: A. Pallottini, A. Ferrara, F. Pacucci, S. Gallerani, S. Salvadori, R. Schneider, D. Schaerer, D. Sobral, J.J. Matthee, Monthly Notices of the Royal Astronomical Society 453 (2015) 2465–2470. date_created: 2022-07-14T08:58:36Z date_published: 2015-11-01T00:00:00Z date_updated: 2022-08-19T08:19:23Z day: '01' doi: 10.1093/mnras/stv1795 extern: '1' external_id: arxiv: - '1506.07173' intvolume: ' 453' issue: '3' keyword: - Space and Planetary Science - Astronomy and Astrophysics - black hole physics - 'stars: Population III' - 'galaxies: high-redshift' language: - iso: eng main_file_link: - open_access: '1' url: https://arxiv.org/abs/1506.07173 month: '11' oa: 1 oa_version: Preprint page: 2465-2470 publication: Monthly Notices of the Royal Astronomical Society publication_identifier: eissn: - 1365-2966 issn: - 0035-8711 publication_status: published publisher: Oxford University Press quality_controlled: '1' scopus_import: '1' status: public title: 'The brightest Lyα emitter: Pop III or black hole?' type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 453 year: '2015' ... --- _id: '8456' abstract: - lang: eng text: The large majority of three-dimensional structures of biological macromolecules have been determined by X-ray diffraction of crystalline samples. High-resolution structure determination crucially depends on the homogeneity of the protein crystal. Overall ‘rocking’ motion of molecules in the crystal is expected to influence diffraction quality, and such motion may therefore affect the process of solving crystal structures. Yet, so far overall molecular motion has not directly been observed in protein crystals, and the timescale of such dynamics remains unclear. Here we use solid-state NMR, X-ray diffraction methods and μs-long molecular dynamics simulations to directly characterize the rigid-body motion of a protein in different crystal forms. For ubiquitin crystals investigated in this study we determine the range of possible correlation times of rocking motion, 0.1–100 μs. The amplitude of rocking varies from one crystal form to another and is correlated with the resolution obtainable in X-ray diffraction experiments. article_number: '8361' article_processing_charge: No article_type: original author: - first_name: Peixiang full_name: Ma, Peixiang last_name: Ma - first_name: Yi full_name: Xue, Yi last_name: Xue - first_name: Nicolas full_name: Coquelle, Nicolas last_name: Coquelle - first_name: Jens D. full_name: Haller, Jens D. last_name: Haller - first_name: Tairan full_name: Yuwen, Tairan last_name: Yuwen - first_name: Isabel full_name: Ayala, Isabel last_name: Ayala - first_name: Oleg full_name: Mikhailovskii, Oleg last_name: Mikhailovskii - first_name: Dieter full_name: Willbold, Dieter last_name: Willbold - first_name: Jacques-Philippe full_name: Colletier, Jacques-Philippe last_name: Colletier - first_name: Nikolai R. full_name: Skrynnikov, Nikolai R. last_name: Skrynnikov - first_name: Paul full_name: Schanda, Paul id: 7B541462-FAF6-11E9-A490-E8DFE5697425 last_name: Schanda orcid: 0000-0002-9350-7606 citation: ama: Ma P, Xue Y, Coquelle N, et al. Observing the overall rocking motion of a protein in a crystal. Nature Communications. 2015;6. doi:10.1038/ncomms9361 apa: Ma, P., Xue, Y., Coquelle, N., Haller, J. D., Yuwen, T., Ayala, I., … Schanda, P. (2015). Observing the overall rocking motion of a protein in a crystal. Nature Communications. Springer Nature. https://doi.org/10.1038/ncomms9361 chicago: Ma, Peixiang, Yi Xue, Nicolas Coquelle, Jens D. Haller, Tairan Yuwen, Isabel Ayala, Oleg Mikhailovskii, et al. “Observing the Overall Rocking Motion of a Protein in a Crystal.” Nature Communications. Springer Nature, 2015. https://doi.org/10.1038/ncomms9361. ieee: P. Ma et al., “Observing the overall rocking motion of a protein in a crystal,” Nature Communications, vol. 6. Springer Nature, 2015. ista: Ma P, Xue Y, Coquelle N, Haller JD, Yuwen T, Ayala I, Mikhailovskii O, Willbold D, Colletier J-P, Skrynnikov NR, Schanda P. 2015. Observing the overall rocking motion of a protein in a crystal. Nature Communications. 6, 8361. mla: Ma, Peixiang, et al. “Observing the Overall Rocking Motion of a Protein in a Crystal.” Nature Communications, vol. 6, 8361, Springer Nature, 2015, doi:10.1038/ncomms9361. short: P. Ma, Y. Xue, N. Coquelle, J.D. Haller, T. Yuwen, I. Ayala, O. Mikhailovskii, D. Willbold, J.-P. Colletier, N.R. Skrynnikov, P. Schanda, Nature Communications 6 (2015). date_created: 2020-09-18T10:07:36Z date_published: 2015-10-05T00:00:00Z date_updated: 2021-01-12T08:19:24Z day: '05' doi: 10.1038/ncomms9361 extern: '1' intvolume: ' 6' keyword: - General Biochemistry - Genetics and Molecular Biology - General Physics and Astronomy - General Chemistry language: - iso: eng month: '10' oa_version: Published Version publication: Nature Communications publication_identifier: issn: - 2041-1723 publication_status: published publisher: Springer Nature quality_controlled: '1' status: public title: Observing the overall rocking motion of a protein in a crystal type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 6 year: '2015' ... --- _id: '8498' abstract: - lang: eng text: "In the present note we announce a proof of a strong form of Arnold diffusion for smooth convex Hamiltonian systems. Let ${\\mathbb T}^2$ be a 2-dimensional torus and B2 be the unit ball around the origin in ${\\mathbb R}^2$ . Fix ρ > 0. Our main result says that for a 'generic' time-periodic perturbation of an integrable system of two degrees of freedom $H_0(p)+\\varepsilon H_1(\\theta,p,t),\\quad \\ \\theta\\in {\\mathbb T}^2,\\ p\\in B^2,\\ t\\in {\\mathbb T}={\\mathbb R}/{\\mathbb Z}$ , with a strictly convex H0, there exists a ρ-dense orbit (θε, pε, t)(t) in ${\\mathbb T}^2 \\times B^2 \\times {\\mathbb T}$ , namely, a ρ-neighborhood of the orbit contains ${\\mathbb T}^2 \\times B^2 \\times {\\mathbb T}$ .\r\n\r\nOur proof is a combination of geometric and variational methods. The fundamental elements of the construction are the usage of crumpled normally hyperbolic invariant cylinders from [9], flower and simple normally hyperbolic invariant manifolds from [36] as well as their kissing property at a strong double resonance. This allows us to build a 'connected' net of three-dimensional normally hyperbolic invariant manifolds. To construct diffusing orbits along this net we employ a version of the Mather variational method [41] equipped with weak KAM theory [28], proposed by Bernard in [7]." article_processing_charge: No article_type: original author: - first_name: Vadim full_name: Kaloshin, Vadim id: FE553552-CDE8-11E9-B324-C0EBE5697425 last_name: Kaloshin orcid: 0000-0002-6051-2628 - first_name: K full_name: Zhang, K last_name: Zhang citation: ama: Kaloshin V, Zhang K. Arnold diffusion for smooth convex systems of two and a half degrees of freedom. Nonlinearity. 2015;28(8):2699-2720. doi:10.1088/0951-7715/28/8/2699 apa: Kaloshin, V., & Zhang, K. (2015). Arnold diffusion for smooth convex systems of two and a half degrees of freedom. Nonlinearity. IOP Publishing. https://doi.org/10.1088/0951-7715/28/8/2699 chicago: Kaloshin, Vadim, and K Zhang. “Arnold Diffusion for Smooth Convex Systems of Two and a Half Degrees of Freedom.” Nonlinearity. IOP Publishing, 2015. https://doi.org/10.1088/0951-7715/28/8/2699. ieee: V. Kaloshin and K. Zhang, “Arnold diffusion for smooth convex systems of two and a half degrees of freedom,” Nonlinearity, vol. 28, no. 8. IOP Publishing, pp. 2699–2720, 2015. ista: Kaloshin V, Zhang K. 2015. Arnold diffusion for smooth convex systems of two and a half degrees of freedom. Nonlinearity. 28(8), 2699–2720. mla: Kaloshin, Vadim, and K. Zhang. “Arnold Diffusion for Smooth Convex Systems of Two and a Half Degrees of Freedom.” Nonlinearity, vol. 28, no. 8, IOP Publishing, 2015, pp. 2699–720, doi:10.1088/0951-7715/28/8/2699. short: V. Kaloshin, K. Zhang, Nonlinearity 28 (2015) 2699–2720. date_created: 2020-09-18T10:46:43Z date_published: 2015-06-30T00:00:00Z date_updated: 2021-01-12T08:19:41Z day: '30' doi: 10.1088/0951-7715/28/8/2699 extern: '1' intvolume: ' 28' issue: '8' keyword: - Mathematical Physics - General Physics and Astronomy - Applied Mathematics - Statistical and Nonlinear Physics language: - iso: eng month: '06' oa_version: None page: 2699-2720 publication: Nonlinearity publication_identifier: issn: - 0951-7715 - 1361-6544 publication_status: published publisher: IOP Publishing quality_controlled: '1' status: public title: Arnold diffusion for smooth convex systems of two and a half degrees of freedom type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 28 year: '2015' ... --- _id: '13392' abstract: - lang: eng text: The chemical behaviour of molecules can be significantly modified by confinement to volumes comparable to the dimensions of the molecules. Although such confined spaces can be found in various nanostructured materials, such as zeolites, nanoporous organic frameworks and colloidal nanocrystal assemblies, the slow diffusion of molecules in and out of these materials has greatly hampered studying the effect of confinement on their physicochemical properties. Here, we show that this diffusion limitation can be overcome by reversibly creating and destroying confined environments by means of ultraviolet and visible light irradiation. We use colloidal nanocrystals functionalized with light-responsive ligands that readily self-assemble and trap various molecules from the surrounding bulk solution. Once trapped, these molecules can undergo chemical reactions with increased rates and with stereoselectivities significantly different from those in bulk solution. Illumination with visible light disassembles these nanoflasks, releasing the product in solution and thereby establishes a catalytic cycle. These dynamic nanoflasks can be useful for studying chemical reactivities in confined environments and for synthesizing molecules that are otherwise hard to achieve in bulk solution. article_processing_charge: No article_type: original author: - first_name: Hui full_name: Zhao, Hui last_name: Zhao - first_name: Soumyo full_name: Sen, Soumyo last_name: Sen - first_name: T. full_name: Udayabhaskararao, T. last_name: Udayabhaskararao - first_name: Michał full_name: Sawczyk, Michał last_name: Sawczyk - first_name: Kristina full_name: Kučanda, Kristina last_name: Kučanda - first_name: Debasish full_name: Manna, Debasish last_name: Manna - first_name: Pintu K. full_name: Kundu, Pintu K. last_name: Kundu - first_name: Ji-Woong full_name: Lee, Ji-Woong last_name: Lee - 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: Zhao H, Sen S, Udayabhaskararao T, et al. Reversible trapping and reaction acceleration within dynamically self-assembling nanoflasks. Nature Nanotechnology. 2015;11:82-88. doi:10.1038/nnano.2015.256 apa: Zhao, H., Sen, S., Udayabhaskararao, T., Sawczyk, M., Kučanda, K., Manna, D., … Klajn, R. (2015). Reversible trapping and reaction acceleration within dynamically self-assembling nanoflasks. Nature Nanotechnology. Springer Nature. https://doi.org/10.1038/nnano.2015.256 chicago: Zhao, Hui, Soumyo Sen, T. Udayabhaskararao, Michał Sawczyk, Kristina Kučanda, Debasish Manna, Pintu K. Kundu, Ji-Woong Lee, Petr Král, and Rafal Klajn. “Reversible Trapping and Reaction Acceleration within Dynamically Self-Assembling Nanoflasks.” Nature Nanotechnology. Springer Nature, 2015. https://doi.org/10.1038/nnano.2015.256. ieee: H. Zhao et al., “Reversible trapping and reaction acceleration within dynamically self-assembling nanoflasks,” Nature Nanotechnology, vol. 11. Springer Nature, pp. 82–88, 2015. ista: Zhao H, Sen S, Udayabhaskararao T, Sawczyk M, Kučanda K, Manna D, Kundu PK, Lee J-W, Král P, Klajn R. 2015. Reversible trapping and reaction acceleration within dynamically self-assembling nanoflasks. Nature Nanotechnology. 11, 82–88. mla: Zhao, Hui, et al. “Reversible Trapping and Reaction Acceleration within Dynamically Self-Assembling Nanoflasks.” Nature Nanotechnology, vol. 11, Springer Nature, 2015, pp. 82–88, doi:10.1038/nnano.2015.256. short: H. Zhao, S. Sen, T. Udayabhaskararao, M. Sawczyk, K. Kučanda, D. Manna, P.K. Kundu, J.-W. Lee, P. Král, R. Klajn, Nature Nanotechnology 11 (2015) 82–88. date_created: 2023-08-01T09:44:04Z date_published: 2015-11-23T00:00:00Z date_updated: 2023-08-07T12:55:46Z day: '23' doi: 10.1038/nnano.2015.256 extern: '1' external_id: pmid: - '26595335' intvolume: ' 11' keyword: - Electrical and Electronic Engineering - Condensed Matter Physics - General Materials Science - Biomedical Engineering - Atomic and Molecular Physics - and Optics - Bioengineering language: - iso: eng month: '11' oa_version: None page: 82-88 pmid: 1 publication: Nature Nanotechnology publication_identifier: eissn: - 1748-3395 issn: - 1748-3387 publication_status: published publisher: Springer Nature quality_controlled: '1' scopus_import: '1' status: public title: Reversible trapping and reaction acceleration within dynamically self-assembling nanoflasks type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 11 year: '2015' ... --- _id: '13396' abstract: - lang: eng text: 'Photoswitching in densely packed azobenzene self-assembled monolayers (SAMs) is strongly affected by steric constraints and excitonic coupling between neighboring chromophores. Therefore, control of the chromophore density is essential for enhancing and manipulating the photoisomerization yield. We systematically compare two methods to achieve this goal: First, we assemble monocomponent azobenzene–alkanethiolate SAMs on gold nanoparticles of varying size. Second, we form mixed SAMs of azobenzene–alkanethiolates and “dummy” alkanethiolates on planar substrates. Both methods lead to a gradual decrease of the chromophore density and enable efficient photoswitching with low-power light sources. X-ray spectroscopy reveals that coadsorption from solution yields mixtures with tunable composition. The orientation of the chromophores with respect to the surface normal changes from a tilted to an upright position with increasing azobenzene density. For both systems, optical spectroscopy reveals a pronounced excitonic shift that increases with the chromophore density. In spite of exciting the optical transition of the monomer, the main spectral change in mixed SAMs occurs in the excitonic band. In addition, the photoisomerization yield decreases only slightly by increasing the azobenzene–alkanethiolate density, and we observed photoswitching even with minor dilutions. Unlike in solution, azobenzene in the planar SAM can be switched back almost completely by optical excitation from the cis to the original trans state within a short time scale. These observations indicate cooperativity in the photoswitching process of mixed SAMs.' article_processing_charge: No article_type: original author: - first_name: Thomas full_name: Moldt, Thomas last_name: Moldt - first_name: Daniel full_name: Brete, Daniel last_name: Brete - first_name: Daniel full_name: Przyrembel, Daniel last_name: Przyrembel - first_name: Sanjib full_name: Das, Sanjib last_name: Das - first_name: Joel R. full_name: Goldman, Joel R. last_name: Goldman - first_name: Pintu K. full_name: Kundu, Pintu K. last_name: Kundu - first_name: Cornelius full_name: Gahl, Cornelius last_name: Gahl - first_name: Rafal full_name: Klajn, Rafal id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b last_name: Klajn - first_name: Martin full_name: Weinelt, Martin last_name: Weinelt citation: ama: Moldt T, Brete D, Przyrembel D, et al. Tailoring the properties of surface-immobilized azobenzenes by monolayer dilution and surface curvature. Langmuir. 2015;31(3):1048-1057. doi:10.1021/la504291n apa: Moldt, T., Brete, D., Przyrembel, D., Das, S., Goldman, J. R., Kundu, P. K., … Weinelt, M. (2015). Tailoring the properties of surface-immobilized azobenzenes by monolayer dilution and surface curvature. Langmuir. American Chemical Society. https://doi.org/10.1021/la504291n chicago: Moldt, Thomas, Daniel Brete, Daniel Przyrembel, Sanjib Das, Joel R. Goldman, Pintu K. Kundu, Cornelius Gahl, Rafal Klajn, and Martin Weinelt. “Tailoring the Properties of Surface-Immobilized Azobenzenes by Monolayer Dilution and Surface Curvature.” Langmuir. American Chemical Society, 2015. https://doi.org/10.1021/la504291n. ieee: T. Moldt et al., “Tailoring the properties of surface-immobilized azobenzenes by monolayer dilution and surface curvature,” Langmuir, vol. 31, no. 3. American Chemical Society, pp. 1048–1057, 2015. ista: Moldt T, Brete D, Przyrembel D, Das S, Goldman JR, Kundu PK, Gahl C, Klajn R, Weinelt M. 2015. Tailoring the properties of surface-immobilized azobenzenes by monolayer dilution and surface curvature. Langmuir. 31(3), 1048–1057. mla: Moldt, Thomas, et al. “Tailoring the Properties of Surface-Immobilized Azobenzenes by Monolayer Dilution and Surface Curvature.” Langmuir, vol. 31, no. 3, American Chemical Society, 2015, pp. 1048–57, doi:10.1021/la504291n. short: T. Moldt, D. Brete, D. Przyrembel, S. Das, J.R. Goldman, P.K. Kundu, C. Gahl, R. Klajn, M. Weinelt, Langmuir 31 (2015) 1048–1057. date_created: 2023-08-01T09:45:02Z date_published: 2015-01-27T00:00:00Z date_updated: 2023-08-07T13:05:04Z day: '27' doi: 10.1021/la504291n extern: '1' external_id: pmid: - '25544061' intvolume: ' 31' issue: '3' keyword: - Electrochemistry - Spectroscopy - Surfaces and Interfaces - Condensed Matter Physics - General Materials Science language: - iso: eng month: '01' oa_version: None page: 1048-1057 pmid: 1 publication: Langmuir publication_identifier: eissn: - 1520-5827 issn: - 0743-7463 publication_status: published publisher: American Chemical Society quality_controlled: '1' scopus_import: '1' status: public title: Tailoring the properties of surface-immobilized azobenzenes by monolayer dilution and surface curvature type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 31 year: '2015' ... --- _id: '14014' abstract: - lang: eng text: We have studied a coupled electronic-nuclear wave packet in nitric oxide using time-resolved strong-field photoelectron holography and rescattering. We show that the electronic dynamics mainly appears in the holographic structures whereas nuclear motion strongly modulates the angular distribution of the rescattered photoelectrons. article_number: '112135' article_processing_charge: No article_type: original author: - first_name: Samuel G full_name: Walt, Samuel G last_name: Walt - first_name: N Bhargava full_name: Ram, N Bhargava last_name: Ram - first_name: Aaron full_name: von Conta, Aaron last_name: von Conta - first_name: Denitsa Rangelova full_name: Baykusheva, Denitsa Rangelova id: 71b4d059-2a03-11ee-914d-dfa3beed6530 last_name: Baykusheva - first_name: Marcos full_name: Atala, Marcos last_name: Atala - first_name: Hans Jakob full_name: Wörner, Hans Jakob last_name: Wörner citation: ama: 'Walt SG, Ram NB, von Conta A, Baykusheva DR, Atala M, Wörner HJ. Resolving the dynamics of valence-shell electrons and nuclei through laser-induced diffraction and holography. Journal of Physics: Conference Series. 2015;635(11). doi:10.1088/1742-6596/635/11/112135' apa: 'Walt, S. G., Ram, N. B., von Conta, A., Baykusheva, D. R., Atala, M., & Wörner, H. J. (2015). Resolving the dynamics of valence-shell electrons and nuclei through laser-induced diffraction and holography. Journal of Physics: Conference Series. IOP Publishing. https://doi.org/10.1088/1742-6596/635/11/112135' chicago: 'Walt, Samuel G, N Bhargava Ram, Aaron von Conta, Denitsa Rangelova Baykusheva, Marcos Atala, and Hans Jakob Wörner. “Resolving the Dynamics of Valence-Shell Electrons and Nuclei through Laser-Induced Diffraction and Holography.” Journal of Physics: Conference Series. IOP Publishing, 2015. https://doi.org/10.1088/1742-6596/635/11/112135.' ieee: 'S. G. Walt, N. B. Ram, A. von Conta, D. R. Baykusheva, M. Atala, and H. J. Wörner, “Resolving the dynamics of valence-shell electrons and nuclei through laser-induced diffraction and holography,” Journal of Physics: Conference Series, vol. 635, no. 11. IOP Publishing, 2015.' ista: 'Walt SG, Ram NB, von Conta A, Baykusheva DR, Atala M, Wörner HJ. 2015. Resolving the dynamics of valence-shell electrons and nuclei through laser-induced diffraction and holography. Journal of Physics: Conference Series. 635(11), 112135.' mla: 'Walt, Samuel G., et al. “Resolving the Dynamics of Valence-Shell Electrons and Nuclei through Laser-Induced Diffraction and Holography.” Journal of Physics: Conference Series, vol. 635, no. 11, 112135, IOP Publishing, 2015, doi:10.1088/1742-6596/635/11/112135.' short: 'S.G. Walt, N.B. Ram, A. von Conta, D.R. Baykusheva, M. Atala, H.J. Wörner, Journal of Physics: Conference Series 635 (2015).' date_created: 2023-08-10T06:37:44Z date_published: 2015-11-01T00:00:00Z date_updated: 2023-08-22T08:51:33Z day: '01' doi: 10.1088/1742-6596/635/11/112135 extern: '1' intvolume: ' 635' issue: '11' keyword: - General Physics and Astronomy language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.1088/1742-6596/635/11/112135 month: '11' oa: 1 oa_version: Published Version publication: 'Journal of Physics: Conference Series' publication_identifier: eissn: - 1742-6596 issn: - 1742-6588 publication_status: published publisher: IOP Publishing quality_controlled: '1' scopus_import: '1' status: public title: Resolving the dynamics of valence-shell electrons and nuclei through laser-induced diffraction and holography type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 635 year: '2015' ... --- _id: '14015' abstract: - lang: eng text: We advance high-harmonic spectroscopy to resolve molecular charge migration in time and space and simultaneously demonstrate extensive control over the process. A multidimensional approach enables us to reconstruct both quantum amplitudes and phases with a resolution of better than 100 attoseconds and to separately reconstruct field-free and laser- driven charge migration. Our techniques make charge migration in molecules measurable on the attosecond time scale and open new avenues for laser control of electronic primary processes. article_number: '112136' article_processing_charge: No article_type: original author: - first_name: P M full_name: Kraus, P M last_name: Kraus - first_name: B full_name: Mignolet, B last_name: Mignolet - first_name: Denitsa Rangelova full_name: Baykusheva, Denitsa Rangelova id: 71b4d059-2a03-11ee-914d-dfa3beed6530 last_name: Baykusheva - first_name: A full_name: Rupenyan, A last_name: Rupenyan - first_name: L full_name: Horný, L last_name: Horný - first_name: E F full_name: Penka, E F last_name: Penka - first_name: O I full_name: Tolstikhin, O I last_name: Tolstikhin - first_name: J full_name: Schneider, J last_name: Schneider - first_name: F full_name: Jensen, F last_name: Jensen - first_name: L B full_name: Madsen, L B last_name: Madsen - first_name: A D full_name: Bandrauk, A D last_name: Bandrauk - first_name: F full_name: Remacle, F last_name: Remacle - first_name: H J full_name: Wörner, H J last_name: Wörner citation: ama: 'Kraus PM, Mignolet B, Baykusheva DR, et al. Attosecond charge migration and its laser control. Journal of Physics: Conference Series. 2015;635(11). doi:10.1088/1742-6596/635/11/112136' apa: 'Kraus, P. M., Mignolet, B., Baykusheva, D. R., Rupenyan, A., Horný, L., Penka, E. F., … Wörner, H. J. (2015). Attosecond charge migration and its laser control. Journal of Physics: Conference Series. IOP Publishing. https://doi.org/10.1088/1742-6596/635/11/112136' chicago: 'Kraus, P M, B Mignolet, Denitsa Rangelova Baykusheva, A Rupenyan, L Horný, E F Penka, O I Tolstikhin, et al. “Attosecond Charge Migration and Its Laser Control.” Journal of Physics: Conference Series. IOP Publishing, 2015. https://doi.org/10.1088/1742-6596/635/11/112136.' ieee: 'P. M. Kraus et al., “Attosecond charge migration and its laser control,” Journal of Physics: Conference Series, vol. 635, no. 11. IOP Publishing, 2015.' ista: 'Kraus PM, Mignolet B, Baykusheva DR, Rupenyan A, Horný L, Penka EF, Tolstikhin OI, Schneider J, Jensen F, Madsen LB, Bandrauk AD, Remacle F, Wörner HJ. 2015. Attosecond charge migration and its laser control. Journal of Physics: Conference Series. 635(11), 112136.' mla: 'Kraus, P. M., et al. “Attosecond Charge Migration and Its Laser Control.” Journal of Physics: Conference Series, vol. 635, no. 11, 112136, IOP Publishing, 2015, doi:10.1088/1742-6596/635/11/112136.' short: 'P.M. Kraus, B. Mignolet, D.R. Baykusheva, A. Rupenyan, L. Horný, E.F. Penka, O.I. Tolstikhin, J. Schneider, F. Jensen, L.B. Madsen, A.D. Bandrauk, F. Remacle, H.J. Wörner, Journal of Physics: Conference Series 635 (2015).' date_created: 2023-08-10T06:37:53Z date_published: 2015-07-01T00:00:00Z date_updated: 2023-08-22T08:49:14Z day: '01' doi: 10.1088/1742-6596/635/11/112136 extern: '1' intvolume: ' 635' issue: '11' keyword: - General Physics and Astronomy language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.1088/1742-6596/635/11/112136 month: '07' oa: 1 oa_version: Published Version publication: 'Journal of Physics: Conference Series' publication_identifier: eissn: - 1742-6596 issn: - 1742-6588 publication_status: published publisher: IOP Publishing quality_controlled: '1' scopus_import: '1' status: public title: Attosecond charge migration and its laser control type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 635 year: '2015' ... --- _id: '14016' abstract: - lang: eng text: All attosecond time-resolved measurements have so far relied on the use of intense near-infrared laser pulses. In particular, attosecond streaking, laser-induced electron diffraction and high-harmonic generation all make use of non-perturbative light–matter interactions. Remarkably, the effect of the strong laser field on the studied sample has often been neglected in previous studies. Here we use high-harmonic spectroscopy to measure laser-induced modifications of the electronic structure of molecules. We study high-harmonic spectra of spatially oriented CH3F and CH3Br as generic examples of polar polyatomic molecules. We accurately measure intensity ratios of even and odd-harmonic orders, and of the emission from aligned and unaligned molecules. We show that these robust observables reveal a substantial modification of the molecular electronic structure by the external laser field. Our insights offer new challenges and opportunities for a range of emerging strong-field attosecond spectroscopies. article_number: '7039' article_processing_charge: No article_type: original author: - first_name: P. M. full_name: Kraus, P. M. last_name: Kraus - first_name: O. I. full_name: Tolstikhin, O. I. last_name: Tolstikhin - first_name: Denitsa Rangelova full_name: Baykusheva, Denitsa Rangelova id: 71b4d059-2a03-11ee-914d-dfa3beed6530 last_name: Baykusheva - first_name: A. full_name: Rupenyan, A. last_name: Rupenyan - first_name: J. full_name: Schneider, J. last_name: Schneider - first_name: C. Z. full_name: Bisgaard, C. Z. last_name: Bisgaard - first_name: T. full_name: Morishita, T. last_name: Morishita - first_name: F. full_name: Jensen, F. last_name: Jensen - first_name: L. B. full_name: Madsen, L. B. last_name: Madsen - first_name: H. J. full_name: Wörner, H. J. last_name: Wörner citation: ama: Kraus PM, Tolstikhin OI, Baykusheva DR, et al. Observation of laser-induced electronic structure in oriented polyatomic molecules. Nature Communications. 2015;6. doi:10.1038/ncomms8039 apa: Kraus, P. M., Tolstikhin, O. I., Baykusheva, D. R., Rupenyan, A., Schneider, J., Bisgaard, C. Z., … Wörner, H. J. (2015). Observation of laser-induced electronic structure in oriented polyatomic molecules. Nature Communications. Springer Nature. https://doi.org/10.1038/ncomms8039 chicago: Kraus, P. M., O. I. Tolstikhin, Denitsa Rangelova Baykusheva, A. Rupenyan, J. Schneider, C. Z. Bisgaard, T. Morishita, F. Jensen, L. B. Madsen, and H. J. Wörner. “Observation of Laser-Induced Electronic Structure in Oriented Polyatomic Molecules.” Nature Communications. Springer Nature, 2015. https://doi.org/10.1038/ncomms8039. ieee: P. M. Kraus et al., “Observation of laser-induced electronic structure in oriented polyatomic molecules,” Nature Communications, vol. 6. Springer Nature, 2015. ista: Kraus PM, Tolstikhin OI, Baykusheva DR, Rupenyan A, Schneider J, Bisgaard CZ, Morishita T, Jensen F, Madsen LB, Wörner HJ. 2015. Observation of laser-induced electronic structure in oriented polyatomic molecules. Nature Communications. 6, 7039. mla: Kraus, P. M., et al. “Observation of Laser-Induced Electronic Structure in Oriented Polyatomic Molecules.” Nature Communications, vol. 6, 7039, Springer Nature, 2015, doi:10.1038/ncomms8039. short: P.M. Kraus, O.I. Tolstikhin, D.R. Baykusheva, A. Rupenyan, J. Schneider, C.Z. Bisgaard, T. Morishita, F. Jensen, L.B. Madsen, H.J. Wörner, Nature Communications 6 (2015). date_created: 2023-08-10T06:38:01Z date_published: 2015-05-05T00:00:00Z date_updated: 2023-08-22T08:52:56Z day: '05' doi: 10.1038/ncomms8039 extern: '1' external_id: pmid: - '25940229' intvolume: ' 6' keyword: - General Physics and Astronomy - General Biochemistry - Genetics and Molecular Biology - General Chemistry - Multidisciplinary language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.1038/ncomms8039 month: '05' oa: 1 oa_version: Published Version pmid: 1 publication: Nature Communications publication_identifier: eissn: - 2041-1723 publication_status: published publisher: Springer Nature quality_controlled: '1' scopus_import: '1' status: public title: Observation of laser-induced electronic structure in oriented polyatomic molecules type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 6 year: '2015' ... --- _id: '14017' abstract: - lang: eng text: The detection of electron motion and electronic wave-packet dynamics is one of the core goals of attosecond science. Recently, choosing the nitric oxide molecule as an example, we have introduced and demonstrated an experimental approach to measure coupled valence electronic and rotational wave packets using high-order-harmonic-generation (HHG) spectroscopy [Kraus et al., Phys. Rev. Lett. 111, 243005 (2013)]. A short outline of the theory to describe the combination of the pump and HHG probe process was published together with an extensive discussion of experimental results [Baykusheva et al., Faraday Discuss. 171, 113 (2014)]. The comparison of theory and experiment showed good agreement on a quantitative level. Here, we present the theory in detail, which is based on a generalized density-matrix approach that describes the pump process and the subsequent probing of the wave packets by a semiclassical quantitative rescattering approach. An in-depth analysis of the different Raman scattering contributions to the creation of the coupled rotational and electronic spin-orbit wave packets is made. We present results for parallel and perpendicular linear polarizations of the pump and probe laser pulses. Furthermore, an analysis of the combined rotational-electronic density matrix in terms of irreducible components is presented that facilitates interpretation of the results. article_number: '023421' article_processing_charge: No article_type: original arxiv: 1 author: - first_name: Song Bin full_name: Zhang, Song Bin last_name: Zhang - 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: Hans Jakob full_name: Wörner, Hans Jakob last_name: Wörner - first_name: Nina full_name: Rohringer, Nina last_name: Rohringer citation: ama: Zhang SB, Baykusheva DR, Kraus PM, Wörner HJ, Rohringer N. Theoretical study of molecular electronic and rotational coherences by high-order-harmonic generation. Physical Review A. 2015;91(2). doi:10.1103/physreva.91.023421 apa: Zhang, S. B., Baykusheva, D. R., Kraus, P. M., Wörner, H. J., & Rohringer, N. (2015). Theoretical study of molecular electronic and rotational coherences by high-order-harmonic generation. Physical Review A. American Physical Society. https://doi.org/10.1103/physreva.91.023421 chicago: Zhang, Song Bin, Denitsa Rangelova Baykusheva, Peter M. Kraus, Hans Jakob Wörner, and Nina Rohringer. “Theoretical Study of Molecular Electronic and Rotational Coherences by High-Order-Harmonic Generation.” Physical Review A. American Physical Society, 2015. https://doi.org/10.1103/physreva.91.023421. ieee: S. B. Zhang, D. R. Baykusheva, P. M. Kraus, H. J. Wörner, and N. Rohringer, “Theoretical study of molecular electronic and rotational coherences by high-order-harmonic generation,” Physical Review A, vol. 91, no. 2. American Physical Society, 2015. ista: Zhang SB, Baykusheva DR, Kraus PM, Wörner HJ, Rohringer N. 2015. Theoretical study of molecular electronic and rotational coherences by high-order-harmonic generation. Physical Review A. 91(2), 023421. mla: Zhang, Song Bin, et al. “Theoretical Study of Molecular Electronic and Rotational Coherences by High-Order-Harmonic Generation.” Physical Review A, vol. 91, no. 2, 023421, American Physical Society, 2015, doi:10.1103/physreva.91.023421. short: S.B. Zhang, D.R. Baykusheva, P.M. Kraus, H.J. Wörner, N. Rohringer, Physical Review A 91 (2015). date_created: 2023-08-10T06:38:10Z date_published: 2015-02-19T00:00:00Z date_updated: 2023-08-22T08:56:34Z day: '19' doi: 10.1103/physreva.91.023421 extern: '1' external_id: arxiv: - '1504.03933' intvolume: ' 91' issue: '2' keyword: - Atomic and Molecular Physics - and Optics language: - iso: eng main_file_link: - open_access: '1' url: https://arxiv.org/abs/1504.03933 month: '02' oa: 1 oa_version: Preprint publication: Physical Review A publication_identifier: eissn: - 1094-1622 issn: - 1050-2947 publication_status: published publisher: American Physical Society quality_controlled: '1' scopus_import: '1' status: public title: Theoretical study of molecular electronic and rotational coherences by high-order-harmonic generation type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 91 year: '2015' ... --- _id: '13399' abstract: - lang: eng text: Nature has long inspired scientists with its seemingly unlimited ability to harness solar energy and to utilize it to drive various physiological processes. With the help of man-made molecular photoswitches, we now have the potential to outperform natural systems in many ways, with the ultimate goal of fabricating multifunctional materials that operate at different light wavelengths. An important challenge in developing light-controlled artificial molecular machines lies in attaining a detailed understanding of the photoisomerization-coupled conformational changes that occur in macromolecules and molecular assemblies. In this issue of ACS Nano, Bléger, Rabe, and co-workers use force microscopy to provide interesting insights into the behavior of individual photoresponsive molecules and to identify contraction, extension, and crawling events accompanying light-induced isomerization. article_processing_charge: No article_type: original author: - first_name: Pintu K. full_name: Kundu, Pintu K. last_name: Kundu - first_name: Rafal full_name: Klajn, Rafal id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b last_name: Klajn citation: ama: Kundu PK, Klajn R. Watching single molecules move in response to light. ACS Nano. 2014;8(12):11913-11916. doi:10.1021/nn506656r apa: Kundu, P. K., & Klajn, R. (2014). Watching single molecules move in response to light. ACS Nano. American Chemical Society. https://doi.org/10.1021/nn506656r chicago: Kundu, Pintu K., and Rafal Klajn. “Watching Single Molecules Move in Response to Light.” ACS Nano. American Chemical Society, 2014. https://doi.org/10.1021/nn506656r. ieee: P. K. Kundu and R. Klajn, “Watching single molecules move in response to light,” ACS Nano, vol. 8, no. 12. American Chemical Society, pp. 11913–11916, 2014. ista: Kundu PK, Klajn R. 2014. Watching single molecules move in response to light. ACS Nano. 8(12), 11913–11916. mla: Kundu, Pintu K., and Rafal Klajn. “Watching Single Molecules Move in Response to Light.” ACS Nano, vol. 8, no. 12, American Chemical Society, 2014, pp. 11913–16, doi:10.1021/nn506656r. short: P.K. Kundu, R. Klajn, ACS Nano 8 (2014) 11913–11916. date_created: 2023-08-01T09:45:42Z date_published: 2014-12-23T00:00:00Z date_updated: 2023-08-08T07:18:58Z day: '23' doi: 10.1021/nn506656r extern: '1' external_id: pmid: - '25474733' intvolume: ' 8' issue: '12' keyword: - General Physics and Astronomy - General Engineering - General Materials Science language: - iso: eng month: '12' oa_version: None page: 11913-11916 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: Watching single molecules move in response to light type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 8 year: '2014' ... --- _id: '13402' abstract: - lang: eng text: Nanoporous frameworks are polymeric materials built from rigid molecules, which give rise to their nanoporous structures with applications in gas sorption and storage, catalysis and others. Conceptually new applications could emerge, should these beneficial properties be manipulated by external stimuli in a reversible manner. One approach to render nanoporous frameworks responsive to external signals would be to immobilize molecular switches within their nanopores. Although the majority of molecular switches require conformational freedom to isomerize, and switching in the solid state is prohibited, the nanopores may provide enough room for the switches to efficiently isomerize. Here we describe two families of nanoporous materials incorporating the spiropyran molecular switch. These materials exhibit a variety of interesting properties, including reversible photochromism and acidochromism under solvent-free conditions, light-controlled capture and release of metal ions, as well reversible chromism induced by solvation/desolvation. article_number: '3588' article_processing_charge: No article_type: original author: - first_name: Pintu K. full_name: Kundu, Pintu K. last_name: Kundu - first_name: Gregory L. full_name: Olsen, Gregory L. last_name: Olsen - first_name: Vladimir full_name: Kiss, Vladimir last_name: Kiss - first_name: Rafal full_name: Klajn, Rafal id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b last_name: Klajn citation: ama: Kundu PK, Olsen GL, Kiss V, Klajn R. Nanoporous frameworks exhibiting multiple stimuli responsiveness. Nature Communications. 2014;5. doi:10.1038/ncomms4588 apa: Kundu, P. K., Olsen, G. L., Kiss, V., & Klajn, R. (2014). Nanoporous frameworks exhibiting multiple stimuli responsiveness. Nature Communications. Springer Nature. https://doi.org/10.1038/ncomms4588 chicago: Kundu, Pintu K., Gregory L. Olsen, Vladimir Kiss, and Rafal Klajn. “Nanoporous Frameworks Exhibiting Multiple Stimuli Responsiveness.” Nature Communications. Springer Nature, 2014. https://doi.org/10.1038/ncomms4588. ieee: P. K. Kundu, G. L. Olsen, V. Kiss, and R. Klajn, “Nanoporous frameworks exhibiting multiple stimuli responsiveness,” Nature Communications, vol. 5. Springer Nature, 2014. ista: Kundu PK, Olsen GL, Kiss V, Klajn R. 2014. Nanoporous frameworks exhibiting multiple stimuli responsiveness. Nature Communications. 5, 3588. mla: Kundu, Pintu K., et al. “Nanoporous Frameworks Exhibiting Multiple Stimuli Responsiveness.” Nature Communications, vol. 5, 3588, Springer Nature, 2014, doi:10.1038/ncomms4588. short: P.K. Kundu, G.L. Olsen, V. Kiss, R. Klajn, Nature Communications 5 (2014). date_created: 2023-08-01T09:46:27Z date_published: 2014-04-07T00:00:00Z date_updated: 2023-08-08T07:28:10Z day: '07' doi: 10.1038/ncomms4588 extern: '1' external_id: pmid: - '24709950' intvolume: ' 5' keyword: - General Physics and Astronomy - General Biochemistry - Genetics and Molecular Biology - General Chemistry - Multidisciplinary language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.1038/ncomms4588 month: '04' oa: 1 oa_version: Published Version pmid: 1 publication: Nature Communications publication_identifier: eissn: - 2041-1723 publication_status: published publisher: Springer Nature quality_controlled: '1' scopus_import: '1' status: public title: Nanoporous frameworks exhibiting multiple stimuli responsiveness type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 5 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' ...