[{"article_processing_charge":"No","date_published":"2020-09-25T00:00:00Z","abstract":[{"text":"This chapter presents an overview of the state of the art in attosecond time-resolved spectroscopy. The theoretical foundations of strong-field light–matter interaction and attosecond pulse generation are described. The enabling laser technologies are reviewed from chirped-pulse amplification and carrier-envelope-phase stabilization to the generation and characterization of attosecond pulses. The applications of attosecond pulses and pulse trains in electron- or ion-imaging experiments are presented, followed by attosecond electron spectroscopy in larger molecules. After this, high-harmonic spectroscopy and its applications to probing charge migration on attosecond time scales is reviewed. The rapidly evolving field of molecular photoionization delays is discussed. Finally, the applications of attosecond transient absorption to probing molecular dynamics are presented.","lang":"eng"}],"year":"2020","oa_version":"None","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","publication_status":"published","language":[{"iso":"eng"}],"scopus_import":"1","author":[{"full_name":"Baykusheva, Denitsa Rangelova","first_name":"Denitsa Rangelova","last_name":"Baykusheva","id":"71b4d059-2a03-11ee-914d-dfa3beed6530"},{"first_name":"Hans Jakob","last_name":"Wörner","full_name":"Wörner, Hans Jakob"}],"editor":[{"full_name":"Marquardt, Roberto","first_name":"Roberto","last_name":"Marquardt"},{"full_name":"Quack, Martin","first_name":"Martin","last_name":"Quack"}],"month":"09","citation":{"apa":"Baykusheva, D. R., &#38; Wörner, H. J. (2020). Attosecond Molecular Dynamics and Spectroscopy. In R. Marquardt &#38; M. Quack (Eds.), <i>Molecular Spectroscopy and Quantum Dynamics</i> (1st ed., pp. 113–161). Elsevier. <a href=\"https://doi.org/10.1016/b978-0-12-817234-6.00009-x\">https://doi.org/10.1016/b978-0-12-817234-6.00009-x</a>","ieee":"D. R. Baykusheva and H. J. Wörner, “Attosecond Molecular Dynamics and Spectroscopy,” in <i>Molecular Spectroscopy and Quantum Dynamics</i>, 1st ed., R. Marquardt and M. Quack, Eds. Elsevier, 2020, pp. 113–161.","mla":"Baykusheva, Denitsa Rangelova, and Hans Jakob Wörner. “Attosecond Molecular Dynamics and Spectroscopy.” <i>Molecular Spectroscopy and Quantum Dynamics</i>, edited by Roberto Marquardt and Martin Quack, 1st ed., Elsevier, 2020, pp. 113–61, doi:<a href=\"https://doi.org/10.1016/b978-0-12-817234-6.00009-x\">10.1016/b978-0-12-817234-6.00009-x</a>.","ama":"Baykusheva DR, Wörner HJ. Attosecond Molecular Dynamics and Spectroscopy. In: Marquardt R, Quack M, eds. <i>Molecular Spectroscopy and Quantum Dynamics</i>. 1st ed. Elsevier; 2020:113-161. doi:<a href=\"https://doi.org/10.1016/b978-0-12-817234-6.00009-x\">10.1016/b978-0-12-817234-6.00009-x</a>","short":"D.R. Baykusheva, H.J. Wörner, in:, R. Marquardt, M. Quack (Eds.), Molecular Spectroscopy and Quantum Dynamics, 1st ed., Elsevier, 2020, pp. 113–161.","chicago":"Baykusheva, Denitsa Rangelova, and Hans Jakob Wörner. “Attosecond Molecular Dynamics and Spectroscopy.” In <i>Molecular Spectroscopy and Quantum Dynamics</i>, edited by Roberto Marquardt and Martin Quack, 1st ed., 113–61. Elsevier, 2020. <a href=\"https://doi.org/10.1016/b978-0-12-817234-6.00009-x\">https://doi.org/10.1016/b978-0-12-817234-6.00009-x</a>.","ista":"Baykusheva DR, Wörner HJ. 2020.Attosecond Molecular Dynamics and Spectroscopy. In: Molecular Spectroscopy and Quantum Dynamics. , 113–161."},"edition":"1","doi":"10.1016/b978-0-12-817234-6.00009-x","publisher":"Elsevier","publication":"Molecular Spectroscopy and Quantum Dynamics","extern":"1","page":"113-161","date_created":"2023-08-09T13:10:23Z","status":"public","quality_controlled":"1","title":"Attosecond Molecular Dynamics and Spectroscopy","date_updated":"2024-10-14T12:26:39Z","_id":"14000","publication_identifier":{"eisbn":["0128172355"],"isbn":["9780128172353"]},"type":"book_chapter","day":"25"},{"oa":1,"page":"2002.02111","main_file_link":[{"url":"https://doi.org/10.48550/arXiv.2002.02111","open_access":"1"}],"extern":"1","date_created":"2023-08-10T06:47:45Z","status":"public","type":"preprint","day":"01","date_updated":"2023-08-22T09:17:34Z","arxiv":1,"title":"Attosecond molecular spectroscopy and dynamics","_id":"14028","year":"2020","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa_version":"Preprint","publication_status":"submitted","article_processing_charge":"No","date_published":"2020-02-01T00:00:00Z","abstract":[{"text":"The present review addresses the technical advances and the theoretical developments to realize and rationalize attosecond-science experiments that reveal a new dynamical time scale (10−15-10−18 s), with a particular emphasis on molecular systems and the implications of attosecond processes for chemical dynamics. After a brief outline of the theoretical framework for treating non-perturbative phenomena in Section 2, we introduce the physical mechanisms underlying high-harmonic generation and attosecond technology. The relevant technological developments and experimental schemes are covered in Section 3. Throughout the remainder of the chapter, we report on selected applications in molecular attosecond physics, thereby addressing specific phenomena mediated by purely electronic dynamics: charge localization in molecular hydrogen, charge migration in biorelevant molecules, high-harmonic spectroscopy, and delays in molecular photoionization.","lang":"eng"}],"language":[{"iso":"eng"}],"author":[{"id":"71b4d059-2a03-11ee-914d-dfa3beed6530","first_name":"Denitsa Rangelova","last_name":"Baykusheva","full_name":"Baykusheva, Denitsa Rangelova"},{"full_name":"Wörner, Hans Jakob","first_name":"Hans Jakob","last_name":"Wörner"}],"doi":"10.48550/arXiv.2002.02111","external_id":{"arxiv":["2002.02111"]},"month":"02","citation":{"mla":"Baykusheva, Denitsa Rangelova, and Hans Jakob Wörner. <i>Attosecond Molecular Spectroscopy and Dynamics</i>. doi:<a href=\"https://doi.org/10.48550/arXiv.2002.02111\">10.48550/arXiv.2002.02111</a>.","apa":"Baykusheva, D. R., &#38; Wörner, H. J. (n.d.). Attosecond molecular spectroscopy and dynamics. <a href=\"https://doi.org/10.48550/arXiv.2002.02111\">https://doi.org/10.48550/arXiv.2002.02111</a>","ieee":"D. R. Baykusheva and H. J. Wörner, “Attosecond molecular spectroscopy and dynamics.” .","ama":"Baykusheva DR, Wörner HJ. Attosecond molecular spectroscopy and dynamics. doi:<a href=\"https://doi.org/10.48550/arXiv.2002.02111\">10.48550/arXiv.2002.02111</a>","ista":"Baykusheva DR, Wörner HJ. Attosecond molecular spectroscopy and dynamics. <a href=\"https://doi.org/10.48550/arXiv.2002.02111\">10.48550/arXiv.2002.02111</a>.","chicago":"Baykusheva, Denitsa Rangelova, and Hans Jakob Wörner. “Attosecond Molecular Spectroscopy and Dynamics,” n.d. <a href=\"https://doi.org/10.48550/arXiv.2002.02111\">https://doi.org/10.48550/arXiv.2002.02111</a>.","short":"D.R. Baykusheva, H.J. Wörner, (n.d.)."}},{"extern":"1","main_file_link":[{"url":" https://doi.org/10.48550/arXiv.2001.06683","open_access":"1"}],"oa":1,"publication":"arXiv","day":"18","type":"preprint","_id":"14095","date_updated":"2023-08-22T13:13:18Z","title":"The habitable exoplanet observatory (HabEx) mission concept study final report","arxiv":1,"date_created":"2023-08-21T10:10:21Z","status":"public","article_number":"2001.06683","language":[{"iso":"eng"}],"publication_status":"submitted","oa_version":"Preprint","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","year":"2020","abstract":[{"text":"The Habitable Exoplanet Observatory, or HabEx, has been designed to be the Great Observatory of the 2030s. For the first time in human history, technologies have matured sufficiently to enable an affordable space-based telescope mission capable of discovering and characterizing Earthlike planets orbiting nearby bright sunlike stars in order to search for signs of habitability and biosignatures. Such a mission can also be equipped with instrumentation that will enable broad and exciting general astrophysics and planetary science not possible from current or planned facilities. HabEx is a space telescope with unique imaging and multi-object spectroscopic capabilities at wavelengths ranging from ultraviolet (UV) to near-IR. These capabilities allow for a broad suite of compelling science that cuts across the entire NASA astrophysics portfolio. HabEx has three primary science goals: (1) Seek out nearby worlds and explore their habitability; (2) Map out nearby planetary systems and understand the diversity of the worlds they contain; (3) Enable new explorations of astrophysical systems from our own solar system to external galaxies by extending our reach in the UV through near-IR. This Great Observatory science will be selected through a competed GO program, and will account for about 50% of the HabEx primary mission. The preferred HabEx architecture is a 4m, monolithic, off-axis telescope that is diffraction-limited at 0.4 microns and is in an L2 orbit. HabEx employs two starlight suppression systems: a coronagraph and a starshade, each with their own dedicated instrument.","lang":"eng"}],"date_published":"2020-01-18T00:00:00Z","article_processing_charge":"No","external_id":{"arxiv":["2001.06683"]},"doi":"10.48550/arXiv.2001.06683","citation":{"ista":"Gaudi BS et al. The habitable exoplanet observatory (HabEx) mission concept study final report. arXiv, 2001.06683.","short":"B.S. Gaudi, S. Seager, B. Mennesson, A. Kiessling, K. Warfield, K. Cahoy, J.T. Clarke, S.D.-G. Shawn Domagal-Goldman, L. Feinberg, O. Guyon, J. Kasdin, D. Mawet, P. Plavchan, T. Robinson, L. Rogers, P. Scowen, R. Somerville, K. Stapelfeldt, C. Stark, D. Stern, M. Turnbull, R. Amini, G. Kuan, S. Martin, R. Morgan, D. Redding, H.P. Stahl, R. Webb, O.A.-S. Oscar Alvarez-Salazar, W.L. Arnold, M. Arya, B. Balasubramanian, M. Baysinger, R. Bell, C. Below, J. Benson, L. Blais, J. Booth, R. Bourgeois, C. Bradford, A. Brewer, T. Brooks, E. Cady, M. Caldwell, R. Calvet, S. Carr, D. Chan, V. Cormarkovic, K. Coste, C. Cox, R. Danner, J. Davis, L. Dewell, L. Dorsett, D. Dunn, M. East, M. Effinger, R. Eng, G. Freebury, J. Garcia, J. Gaskin, S. Greene, J. Hennessy, E. Hilgemann, B. Hood, W. Holota, S. Howe, P. Huang, T. Hull, R. Hunt, K. Hurd, S. Johnson, A. Kissil, B. Knight, D. Kolenz, O. Kraus, J. Krist, M. Li, D. Lisman, M. Mandic, J. Mann, L. Marchen, C.M.-R. Colleen Marrese-Reading, J. McCready, J. McGown, J. Missun, A. Miyaguchi, B. Moore, B. Nemati, S. Nikzad, J. Nissen, M. Novicki, T. Perrine, C. Pineda, O. Polanco, D. Putnam, A. Qureshi, M. Richards, A.J.E. Riggs, M. Rodgers, M. Rud, N. Saini, D. Scalisi, D. Scharf, K. Schulz, G. Serabyn, N. Sigrist, G. Sikkia, A. Singleton, S. Shaklan, S. Smith, B. Southerd, M. Stahl, J. Steeves, B. Sturges, C. Sullivan, H. Tang, N. Taras, J. Tesch, M. Therrell, H. Tseng, M. Valente, D.V. Buren, J. Villalvazo, S. Warwick, D. Webb, T. Westerhoff, R. Wofford, G. Wu, J. Woo, M. Wood, J. Ziemer, G. Arney, J. Anderson, J.M.-A. Jesús Maíz-Apellániz, J. Bartlett, R. Belikov, E. Bendek, B. Cenko, E. Douglas, S. Dulz, C. Evans, V. Faramaz, Y.K. Feng, H. Ferguson, K. Follette, S. Ford, M. García, M. Geha, D. Gelino, Y.L.L. Götberg, S. Hildebrandt, R. Hu, K. Jahnke, G. Kennedy, L. Kreidberg, A. Isella, E. Lopez, F. Marchis, L. Macri, M. Marley, W. Matzko, J. Mazoyer, S. McCandliss, T. Meshkat, C. Mordasini, P. Morris, E. Nielsen, P. Newman, E. Petigura, M. Postman, A. Reines, A. Roberge, I. Roederer, G. Ruane, E. Schwieterman, D. Sirbu, C. Spalding, H. Teplitz, J. Tumlinson, N. Turner, J. Werk, A. Wofford, M. Wyatt, A. Young, R. Zellem, ArXiv (n.d.).","chicago":"Gaudi, B. Scott, Sara Seager, Bertrand Mennesson, Alina Kiessling, Keith Warfield, Kerri Cahoy, John T. Clarke, et al. “The Habitable Exoplanet Observatory (HabEx) Mission Concept Study Final Report.” <i>ArXiv</i>, n.d. <a href=\"https://doi.org/10.48550/arXiv.2001.06683\">https://doi.org/10.48550/arXiv.2001.06683</a>.","ama":"Gaudi BS, Seager S, Mennesson B, et al. The habitable exoplanet observatory (HabEx) mission concept study final report. <i>arXiv</i>. doi:<a href=\"https://doi.org/10.48550/arXiv.2001.06683\">10.48550/arXiv.2001.06683</a>","mla":"Gaudi, B. Scott, et al. “The Habitable Exoplanet Observatory (HabEx) Mission Concept Study Final Report.” <i>ArXiv</i>, 2001.06683, doi:<a href=\"https://doi.org/10.48550/arXiv.2001.06683\">10.48550/arXiv.2001.06683</a>.","apa":"Gaudi, B. S., Seager, S., Mennesson, B., Kiessling, A., Warfield, K., Cahoy, K., … Zellem, R. (n.d.). The habitable exoplanet observatory (HabEx) mission concept study final report. <i>arXiv</i>. <a href=\"https://doi.org/10.48550/arXiv.2001.06683\">https://doi.org/10.48550/arXiv.2001.06683</a>","ieee":"B. S. Gaudi <i>et al.</i>, “The habitable exoplanet observatory (HabEx) mission concept study final report,” <i>arXiv</i>. ."},"month":"01","author":[{"full_name":"Gaudi, B. Scott","last_name":"Gaudi","first_name":"B. 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Philip","full_name":"Stahl, H. Philip"},{"last_name":"Webb","first_name":"Ryan","full_name":"Webb, Ryan"},{"first_name":"Oscar Alvarez-Salazar","last_name":"Oscar Alvarez-Salazar","full_name":"Oscar Alvarez-Salazar, Oscar Alvarez-Salazar"},{"full_name":"Arnold, William L.","first_name":"William L.","last_name":"Arnold"},{"full_name":"Arya, Manan","last_name":"Arya","first_name":"Manan"},{"first_name":"Bala","last_name":"Balasubramanian","full_name":"Balasubramanian, Bala"},{"full_name":"Baysinger, Mike","last_name":"Baysinger","first_name":"Mike"},{"first_name":"Ray","last_name":"Bell","full_name":"Bell, Ray"},{"full_name":"Below, Chris","first_name":"Chris","last_name":"Below"},{"last_name":"Benson","first_name":"Jonathan","full_name":"Benson, Jonathan"},{"last_name":"Blais","first_name":"Lindsey","full_name":"Blais, Lindsey"},{"first_name":"Jeff","last_name":"Booth","full_name":"Booth, Jeff"},{"last_name":"Bourgeois","first_name":"Robert","full_name":"Bourgeois, Robert"},{"full_name":"Bradford, 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J. Eldorado","full_name":"Riggs, A. J. 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Binary neutron stars that merge within a Hubble time, as well as many other compact binaries, are expected to form via common envelope evolution. Yet five decades of research on common envelope evolution have not yet resulted in a satisfactory understanding of the multi-spatial multi-timescale evolution for the systems that lead to compact binaries. In this paper, we report on the first successful simulations of common envelope ejection leading to binary neutron star formation in 3D hydrodynamics. We simulate the dynamical inspiral phase of the interaction between a 12M⊙ red supergiant and a 1.4M⊙ neutron star for different initial separations and initial conditions. For all of our simulations, we find complete envelope ejection and final orbital separations of af≈1.3-5.1R⊙ depending on the simulation and criterion, leading to binary neutron stars that can merge within a Hubble time. We find αCE-equivalent efficiencies of ≈0.1-2.7 depending on the simulation and criterion, but this may be specific for these extended progenitors. We fully resolve the core of the star to ≲0.005R⊙ and our 3D hydrodynamics simulations are informed by an adjusted 1D analytic energy formalism and a 2D kinematics study in order to overcome the prohibitive computational cost of simulating these systems. The framework we develop in this paper can be used to simulate a wide variety of interactions between stars, from stellar mergers to common envelope episodes leading to GW sources."}],"date_published":"2020-11-12T00:00:00Z","article_processing_charge":"No","article_number":"2011.06630","language":[{"iso":"eng"}],"author":[{"full_name":"Jamie A. P. Law-Smith, Jamie A. P. Law-Smith","last_name":"Jamie A. P. Law-Smith","first_name":"Jamie A. P. Law-Smith"},{"first_name":"Rosa Wallace","last_name":"Everson","full_name":"Everson, Rosa Wallace"},{"first_name":"Enrico Ramirez-Ruiz","last_name":"Enrico Ramirez-Ruiz","full_name":"Enrico Ramirez-Ruiz, Enrico Ramirez-Ruiz"},{"full_name":"Mink, Selma E. de","first_name":"Selma E. de","last_name":"Mink"},{"full_name":"Son, Lieke A. C. van","first_name":"Lieke A. C. van","last_name":"Son"},{"orcid":"0000-0002-6960-6911","id":"d0648d0c-0f64-11ee-a2e0-dd0faa2e4f7d","last_name":"Götberg","first_name":"Ylva Louise Linsdotter","full_name":"Götberg, Ylva Louise Linsdotter"},{"first_name":"Stefan","last_name":"Zellmann","full_name":"Zellmann, Stefan"},{"last_name":"Alejandro Vigna-Gómez","first_name":"Alejandro Vigna-Gómez","full_name":"Alejandro Vigna-Gómez, Alejandro Vigna-Gómez"},{"first_name":"Mathieu","last_name":"Renzo","full_name":"Renzo, Mathieu"},{"full_name":"Wu, Samantha","last_name":"Wu","first_name":"Samantha"},{"full_name":"Schrøder, Sophie L.","last_name":"Schrøder","first_name":"Sophie L."},{"full_name":"Foley, Ryan J.","last_name":"Foley","first_name":"Ryan J."},{"last_name":"Tenley Hutchinson-Smith","first_name":"Tenley Hutchinson-Smith","full_name":"Tenley Hutchinson-Smith, Tenley Hutchinson-Smith"}],"external_id":{"arxiv":["2011.06630"]},"doi":"10.48550/arXiv.2011.06630","citation":{"ama":"Jamie A. P. Law-Smith JAPL-S, Everson RW, Enrico Ramirez-Ruiz ER-R, et al. Successful common envelope ejection and binary neutron star formation in 3D hydrodynamics. <i>arXiv</i>. doi:<a href=\"https://doi.org/10.48550/arXiv.2011.06630\">10.48550/arXiv.2011.06630</a>","mla":"Jamie A. P. Law-Smith, Jamie A. P. Law-Smith, et al. “Successful Common Envelope Ejection and Binary Neutron Star Formation in 3D Hydrodynamics.” <i>ArXiv</i>, 2011.06630, doi:<a href=\"https://doi.org/10.48550/arXiv.2011.06630\">10.48550/arXiv.2011.06630</a>.","ieee":"J. A. P. L.-S. Jamie A. P. Law-Smith <i>et al.</i>, “Successful common envelope ejection and binary neutron star formation in 3D hydrodynamics,” <i>arXiv</i>. .","apa":"Jamie A. P. Law-Smith, J. A. P. L.-S., Everson, R. W., Enrico Ramirez-Ruiz, E. R.-R., Mink, S. E. de, Son, L. A. C. van, Götberg, Y. L. L., … Tenley Hutchinson-Smith, T. H.-S. (n.d.). Successful common envelope ejection and binary neutron star formation in 3D hydrodynamics. <i>arXiv</i>. <a href=\"https://doi.org/10.48550/arXiv.2011.06630\">https://doi.org/10.48550/arXiv.2011.06630</a>","ista":"Jamie A. P. Law-Smith JAPL-S, Everson RW, Enrico Ramirez-Ruiz ER-R, Mink SE de, Son LAC van, Götberg YLL, Zellmann S, Alejandro Vigna-Gómez AV-G, Renzo M, Wu S, Schrøder SL, Foley RJ, Tenley Hutchinson-Smith TH-S. Successful common envelope ejection and binary neutron star formation in 3D hydrodynamics. arXiv, 2011.06630.","chicago":"Jamie A. P. Law-Smith, Jamie A. P. Law-Smith, Rosa Wallace Everson, Enrico Ramirez-Ruiz Enrico Ramirez-Ruiz, Selma E. de Mink, Lieke A. C. van Son, Ylva Louise Linsdotter Götberg, Stefan Zellmann, et al. “Successful Common Envelope Ejection and Binary Neutron Star Formation in 3D Hydrodynamics.” <i>ArXiv</i>, n.d. <a href=\"https://doi.org/10.48550/arXiv.2011.06630\">https://doi.org/10.48550/arXiv.2011.06630</a>.","short":"J.A.P.L.-S. Jamie A. P. Law-Smith, R.W. Everson, E.R.-R. Enrico Ramirez-Ruiz, S.E. de Mink, L.A.C. van Son, Y.L.L. Götberg, S. Zellmann, A.V.-G. Alejandro Vigna-Gómez, M. Renzo, S. Wu, S.L. Schrøder, R.J. Foley, T.H.-S. Tenley Hutchinson-Smith, ArXiv (n.d.)."},"month":"11","publication":"arXiv","oa":1,"extern":"1","main_file_link":[{"url":"https://doi.org/10.48550/arXiv.2011.06630","open_access":"1"}],"status":"public","date_created":"2023-08-21T10:10:41Z","day":"12","type":"preprint","_id":"14096","arxiv":1,"title":"Successful common envelope ejection and binary neutron star formation in 3D hydrodynamics","date_updated":"2025-01-14T14:22:04Z"},{"author":[{"last_name":"Stark","first_name":"Stefan G","full_name":"Stark, Stefan G"},{"last_name":"Ficek","first_name":"Joanna","full_name":"Ficek, Joanna"},{"first_name":"Francesco","last_name":"Locatello","full_name":"Locatello, Francesco","orcid":"0000-0002-4850-0683","id":"26cfd52f-2483-11ee-8040-88983bcc06d4"},{"full_name":"Bonilla, Ximena","last_name":"Bonilla","first_name":"Ximena"},{"full_name":"Chevrier, Stéphane","first_name":"Stéphane","last_name":"Chevrier"},{"first_name":"Franziska","last_name":"Singer","full_name":"Singer, 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Abdullah","last_name":"Kahraman","first_name":"Abdullah"},{"full_name":"Koelzer, Viktor H","last_name":"Koelzer","first_name":"Viktor H"},{"full_name":"Kuebler, Werner","first_name":"Werner","last_name":"Kuebler"},{"full_name":"Kuipers, Jack","first_name":"Jack","last_name":"Kuipers"},{"last_name":"Kunze","first_name":"Christian P","full_name":"Kunze, Christian P"},{"full_name":"Kurzeder, Christian","first_name":"Christian","last_name":"Kurzeder"},{"full_name":"Lehmann, Kjong-Van","first_name":"Kjong-Van","last_name":"Lehmann"},{"first_name":"Mitchell","last_name":"Levesque","full_name":"Levesque, Mitchell"},{"full_name":"Lugert, Sebastian","last_name":"Lugert","first_name":"Sebastian"},{"last_name":"Maass","first_name":"Gerd","full_name":"Maass, Gerd"},{"full_name":"Manz, Markus","first_name":"Markus","last_name":"Manz"},{"last_name":"Markolin","first_name":"Philipp","full_name":"Markolin, Philipp"},{"first_name":"Julien","last_name":"Mena","full_name":"Mena, 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C","last_name":"Toussaint","first_name":"Nora C"},{"full_name":"Tuncel, Mustafa A","last_name":"Tuncel","first_name":"Mustafa A"},{"full_name":"Tusup, Marina","last_name":"Tusup","first_name":"Marina"},{"last_name":"Drogen","first_name":"Audrey Van","full_name":"Drogen, Audrey Van"},{"full_name":"Vetter, Marcus","first_name":"Marcus","last_name":"Vetter"},{"first_name":"Tatjana","last_name":"Vlajnic","full_name":"Vlajnic, Tatjana"},{"full_name":"Weber, Sandra","first_name":"Sandra","last_name":"Weber"},{"full_name":"Weber, Walter P","first_name":"Walter P","last_name":"Weber"},{"full_name":"Wegmann, Rebekka","first_name":"Rebekka","last_name":"Wegmann"},{"first_name":"Michael","last_name":"Weller","full_name":"Weller, Michael"},{"full_name":"Wendt, Fabian","last_name":"Wendt","first_name":"Fabian"},{"full_name":"Wey, Norbert","first_name":"Norbert","last_name":"Wey"},{"first_name":"Andreas","last_name":"Wicki","full_name":"Wicki, Andreas"},{"full_name":"Wollscheid, Bernd","first_name":"Bernd","last_name":"Wollscheid"},{"last_name":"Yu","first_name":"Shuqing","full_name":"Yu, Shuqing"},{"full_name":"Ziegler, Johanna","last_name":"Ziegler","first_name":"Johanna"},{"full_name":"Zimmermann, Marc","last_name":"Zimmermann","first_name":"Marc"},{"last_name":"Zoche","first_name":"Martin","full_name":"Zoche, Martin"},{"last_name":"Zuend","first_name":"Gregor","full_name":"Zuend, Gregor"},{"first_name":"Gunnar","last_name":"Rätsch","full_name":"Rätsch, Gunnar"},{"last_name":"Lehmann","first_name":"Kjong-Van","full_name":"Lehmann, Kjong-Van"}],"keyword":["Computational Mathematics","Computational Theory and Mathematics","Computer Science Applications","Molecular Biology","Biochemistry","Statistics and Probability"],"month":"12","citation":{"chicago":"Stark, Stefan G, Joanna Ficek, Francesco Locatello, Ximena Bonilla, Stéphane Chevrier, Franziska Singer, Rudolf Aebersold, et al. “SCIM: Universal Single-Cell Matching with Unpaired Feature Sets.” <i>Bioinformatics</i>. Oxford University Press, 2020. <a href=\"https://doi.org/10.1093/bioinformatics/btaa843\">https://doi.org/10.1093/bioinformatics/btaa843</a>.","short":"S.G. Stark, J. Ficek, F. Locatello, X. Bonilla, S. Chevrier, F. Singer, R. Aebersold, F.S. Al-Quaddoomi, J. Albinus, I. Alborelli, S. Andani, P.-O. Attinger, M. Bacac, D. Baumhoer, B. Beck-Schimmer, N. Beerenwinkel, C. Beisel, L. Bernasconi, A. Bertolini, B. Bodenmiller, X. Bonilla, R. Casanova, S. Chevrier, N. Chicherova, M. D’Costa, E. Danenberg, N. Davidson, M.-A.D. gan, R. Dummer, S. Engler, M. Erkens, K. Eschbach, C. Esposito, A. Fedier, P. Ferreira, J. Ficek, A.L. Frei, B. Frey, S. Goetze, L. Grob, G. Gut, D. Günther, M. Haberecker, P. Haeuptle, V. Heinzelmann-Schwarz, S. Herter, R. Holtackers, T. Huesser, A. Irmisch, F. Jacob, A. Jacobs, T.M. Jaeger, K. Jahn, A.R. James, P.M. Jermann, A. Kahles, A. Kahraman, V.H. Koelzer, W. Kuebler, J. Kuipers, C.P. Kunze, C. Kurzeder, K.-V. Lehmann, M. Levesque, S. Lugert, G. Maass, M. Manz, P. Markolin, J. Mena, U. Menzel, J.M. Metzler, N. Miglino, E.S. Milani, H. Moch, S. Muenst, R. Murri, C.K. Ng, S. Nicolet, M. Nowak, P.G. Pedrioli, L. Pelkmans, S. Piscuoglio, M. Prummer, M. Ritter, C. Rommel, M.L. Rosano-González, G. Rätsch, N. Santacroce, J.S. del Castillo, R. Schlenker, P.C. Schwalie, S. Schwan, T. Schär, G. Senti, F. Singer, S. Sivapatham, B. Snijder, B. Sobottka, V.T. Sreedharan, S. Stark, D.J. Stekhoven, A.P. Theocharides, T.M. Thomas, M. Tolnay, V. Tosevski, N.C. Toussaint, M.A. Tuncel, M. Tusup, A.V. Drogen, M. Vetter, T. Vlajnic, S. Weber, W.P. Weber, R. Wegmann, M. Weller, F. Wendt, N. Wey, A. Wicki, B. Wollscheid, S. Yu, J. Ziegler, M. Zimmermann, M. Zoche, G. Zuend, G. Rätsch, K.-V. Lehmann, Bioinformatics 36 (2020) i919–i927.","ista":"Stark SG et al. 2020. SCIM: Universal single-cell matching with unpaired feature sets. Bioinformatics. 36(Supplement_2), i919–i927.","ama":"Stark SG, Ficek J, Locatello F, et al. SCIM: Universal single-cell matching with unpaired feature sets. <i>Bioinformatics</i>. 2020;36(Supplement_2):i919-i927. doi:<a href=\"https://doi.org/10.1093/bioinformatics/btaa843\">10.1093/bioinformatics/btaa843</a>","ieee":"S. G. Stark <i>et al.</i>, “SCIM: Universal single-cell matching with unpaired feature sets,” <i>Bioinformatics</i>, vol. 36, no. Supplement_2. Oxford University Press, pp. i919–i927, 2020.","apa":"Stark, S. G., Ficek, J., Locatello, F., Bonilla, X., Chevrier, S., Singer, F., … Lehmann, K.-V. (2020). SCIM: Universal single-cell matching with unpaired feature sets. <i>Bioinformatics</i>. Oxford University Press. <a href=\"https://doi.org/10.1093/bioinformatics/btaa843\">https://doi.org/10.1093/bioinformatics/btaa843</a>","mla":"Stark, Stefan G., et al. “SCIM: Universal Single-Cell Matching with Unpaired Feature Sets.” <i>Bioinformatics</i>, vol. 36, no. Supplement_2, Oxford University Press, 2020, pp. i919–27, doi:<a href=\"https://doi.org/10.1093/bioinformatics/btaa843\">10.1093/bioinformatics/btaa843</a>."},"issue":"Supplement_2","related_material":{"link":[{"relation":"software","url":"https://github.com/ratschlab/scim"}]},"date_published":"2020-12-01T00:00:00Z","year":"2020","oa_version":"Published Version","publication_status":"published","article_type":"original","intvolume":"        36","quality_controlled":"1","title":"SCIM: Universal single-cell matching with unpaired feature sets","_id":"14125","publication_identifier":{"eissn":["1367-4811"]},"oa":1,"main_file_link":[{"open_access":"1","url":"https://doi.org/10.1093/bioinformatics/btaa843"}],"extern":"1","department":[{"_id":"FrLo"}],"volume":36,"doi":"10.1093/bioinformatics/btaa843","external_id":{"pmid":["33381818"]},"article_processing_charge":"No","abstract":[{"lang":"eng","text":"Motivation: Recent technological advances have led to an increase in the production and availability of single-cell data. The ability to integrate a set of multi-technology measurements would allow the identification of biologically or clinically meaningful observations through the unification of the perspectives afforded by each technology. In most cases, however, profiling technologies consume the used cells and thus pairwise correspondences between datasets are lost. Due to the sheer size single-cell datasets can acquire, scalable algorithms that are able to universally match single-cell measurements carried out in one cell to its corresponding sibling in another technology are needed.\r\nResults: We propose Single-Cell data Integration via Matching (SCIM), a scalable approach to recover such correspondences in two or more technologies. SCIM assumes that cells share a common (low-dimensional) underlying structure and that the underlying cell distribution is approximately constant across technologies. It constructs a technology-invariant latent space using an autoencoder framework with an adversarial objective. Multi-modal datasets are integrated by pairing cells across technologies using a bipartite matching scheme that operates on the low-dimensional latent representations. We evaluate SCIM on a simulated cellular branching process and show that the cell-to-cell matches derived by SCIM reflect the same pseudotime on the simulated dataset. Moreover, we apply our method to two real-world scenarios, a melanoma tumor sample and a human bone marrow sample, where we pair cells from a scRNA dataset to their sibling cells in a CyTOF dataset achieving 90% and 78% cell-matching accuracy for each one of the samples, respectively."}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","language":[{"iso":"eng"}],"scopus_import":"1","date_created":"2023-08-21T12:28:20Z","status":"public","date_updated":"2023-09-11T10:21:00Z","type":"journal_article","day":"01","publisher":"Oxford University Press","publication":"Bioinformatics","pmid":1,"page":"i919-i927"},{"day":"28","type":"conference","date_updated":"2023-09-12T07:44:48Z","arxiv":1,"date_created":"2023-08-22T14:07:26Z","status":"public","page":"13681-13684","publication":"The 34th AAAI Conference on Artificial Intelligence","publisher":"Association for the Advancement of Artificial Intelligence","external_id":{"arxiv":["2007.14184"]},"doi":"10.1609/aaai.v34i09.7120","volume":34,"scopus_import":"1","language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","abstract":[{"lang":"eng","text":"The goal of the unsupervised learning of disentangled representations is to\r\nseparate the independent explanatory factors of variation in the data without\r\naccess to supervision. In this paper, we summarize the results of Locatello et\r\nal., 2019, and focus on their implications for practitioners. We discuss the\r\ntheoretical result showing that the unsupervised learning of disentangled\r\nrepresentations is fundamentally impossible without inductive biases and the\r\npractical challenges it entails. Finally, we comment on our experimental\r\nfindings, highlighting the limitations of state-of-the-art approaches and\r\ndirections for future research."}],"article_processing_charge":"No","publication_identifier":{"isbn":["9781577358350"],"eissn":["2374-3468"]},"_id":"14186","title":"A commentary on the unsupervised learning of disentangled representations","quality_controlled":"1","intvolume":"        34","department":[{"_id":"FrLo"}],"conference":{"name":"AAAI: Conference on Artificial Intelligence","end_date":"2020-02-12","start_date":"2020-02-07","location":"New York, NY, United States"},"extern":"1","main_file_link":[{"url":"https://arxiv.org/abs/2007.14184","open_access":"1"}],"oa":1,"issue":"9","citation":{"ieee":"F. Locatello <i>et al.</i>, “A commentary on the unsupervised learning of disentangled representations,” in <i>The 34th AAAI Conference on Artificial Intelligence</i>, New York, NY, United States, 2020, vol. 34, no. 9, pp. 13681–13684.","apa":"Locatello, F., Bauer, S., Lucic, M., Rätsch, G., Gelly, S., Schölkopf, B., &#38; Bachem, O. (2020). A commentary on the unsupervised learning of disentangled representations. In <i>The 34th AAAI Conference on Artificial Intelligence</i> (Vol. 34, pp. 13681–13684). New York, NY, United States: Association for the Advancement of Artificial Intelligence. <a href=\"https://doi.org/10.1609/aaai.v34i09.7120\">https://doi.org/10.1609/aaai.v34i09.7120</a>","mla":"Locatello, Francesco, et al. “A Commentary on the Unsupervised Learning of Disentangled Representations.” <i>The 34th AAAI Conference on Artificial Intelligence</i>, vol. 34, no. 9, Association for the Advancement of Artificial Intelligence, 2020, pp. 13681–84, doi:<a href=\"https://doi.org/10.1609/aaai.v34i09.7120\">10.1609/aaai.v34i09.7120</a>.","ama":"Locatello F, Bauer S, Lucic M, et al. A commentary on the unsupervised learning of disentangled representations. In: <i>The 34th AAAI Conference on Artificial Intelligence</i>. Vol 34. Association for the Advancement of Artificial Intelligence; 2020:13681-13684. doi:<a href=\"https://doi.org/10.1609/aaai.v34i09.7120\">10.1609/aaai.v34i09.7120</a>","short":"F. Locatello, S. Bauer, M. Lucic, G. Rätsch, S. Gelly, B. Schölkopf, O. Bachem, in:, The 34th AAAI Conference on Artificial Intelligence, Association for the Advancement of Artificial Intelligence, 2020, pp. 13681–13684.","chicago":"Locatello, Francesco, Stefan Bauer, Mario Lucic, Gunnar Rätsch, Sylvain Gelly, Bernhard Schölkopf, and Olivier Bachem. “A Commentary on the Unsupervised Learning of Disentangled Representations.” In <i>The 34th AAAI Conference on Artificial Intelligence</i>, 34:13681–84. Association for the Advancement of Artificial Intelligence, 2020. <a href=\"https://doi.org/10.1609/aaai.v34i09.7120\">https://doi.org/10.1609/aaai.v34i09.7120</a>.","ista":"Locatello F, Bauer S, Lucic M, Rätsch G, Gelly S, Schölkopf B, Bachem O. 2020. A commentary on the unsupervised learning of disentangled representations. The 34th AAAI Conference on Artificial Intelligence. AAAI: Conference on Artificial Intelligence vol. 34, 13681–13684."},"month":"07","author":[{"full_name":"Locatello, Francesco","last_name":"Locatello","first_name":"Francesco","orcid":"0000-0002-4850-0683","id":"26cfd52f-2483-11ee-8040-88983bcc06d4"},{"last_name":"Bauer","first_name":"Stefan","full_name":"Bauer, Stefan"},{"full_name":"Lucic, Mario","first_name":"Mario","last_name":"Lucic"},{"full_name":"Rätsch, Gunnar","first_name":"Gunnar","last_name":"Rätsch"},{"full_name":"Gelly, Sylvain","first_name":"Sylvain","last_name":"Gelly"},{"last_name":"Schölkopf","first_name":"Bernhard","full_name":"Schölkopf, Bernhard"},{"full_name":"Bachem, Olivier","last_name":"Bachem","first_name":"Olivier"}],"oa_version":"Preprint","publication_status":"published","year":"2020","date_published":"2020-07-28T00:00:00Z"},{"_id":"14187","title":"Stochastic Frank-Wolfe for constrained finite-sum minimization","quality_controlled":"1","alternative_title":["PMLR"],"intvolume":"       119","department":[{"_id":"FrLo"}],"conference":{"start_date":"2020-07-13","end_date":"2020-07-18","name":"International Conference on Machine Learning","location":"Virtual"},"extern":"1","main_file_link":[{"url":"https://arxiv.org/abs/2002.11860","open_access":"1"}],"oa":1,"citation":{"apa":"Négiar, G., Dresdner, G., Tsai, A., Ghaoui, L. E., Locatello, F., Freund, R. M., &#38; Pedregosa, F. (2020). Stochastic Frank-Wolfe for constrained finite-sum minimization. In <i>Proceedings of the 37th International Conference on Machine Learning</i> (Vol. 119, pp. 7253–7262). Virtual.","ieee":"G. Négiar <i>et al.</i>, “Stochastic Frank-Wolfe for constrained finite-sum minimization,” in <i>Proceedings of the 37th International Conference on Machine Learning</i>, Virtual, 2020, vol. 119, pp. 7253–7262.","mla":"Négiar, Geoffrey, et al. “Stochastic Frank-Wolfe for Constrained Finite-Sum Minimization.” <i>Proceedings of the 37th International Conference on Machine Learning</i>, vol. 119, 2020, pp. 7253–62.","ama":"Négiar G, Dresdner G, Tsai A, et al. Stochastic Frank-Wolfe for constrained finite-sum minimization. In: <i>Proceedings of the 37th International Conference on Machine Learning</i>. Vol 119. ; 2020:7253-7262.","short":"G. Négiar, G. Dresdner, A. Tsai, L.E. Ghaoui, F. Locatello, R.M. Freund, F. Pedregosa, in:, Proceedings of the 37th International Conference on Machine Learning, 2020, pp. 7253–7262.","chicago":"Négiar, Geoffrey, Gideon Dresdner, Alicia Tsai, Laurent El Ghaoui, Francesco Locatello, Robert M. Freund, and Fabian Pedregosa. “Stochastic Frank-Wolfe for Constrained Finite-Sum Minimization.” In <i>Proceedings of the 37th International Conference on Machine Learning</i>, 119:7253–62, 2020.","ista":"Négiar G, Dresdner G, Tsai A, Ghaoui LE, Locatello F, Freund RM, Pedregosa F. 2020. Stochastic Frank-Wolfe for constrained finite-sum minimization. Proceedings of the 37th International Conference on Machine Learning. International Conference on Machine Learning, PMLR, vol. 119, 7253–7262."},"month":"07","author":[{"full_name":"Négiar, Geoffrey","last_name":"Négiar","first_name":"Geoffrey"},{"full_name":"Dresdner, Gideon","last_name":"Dresdner","first_name":"Gideon"},{"last_name":"Tsai","first_name":"Alicia","full_name":"Tsai, Alicia"},{"full_name":"Ghaoui, Laurent El","first_name":"Laurent El","last_name":"Ghaoui"},{"last_name":"Locatello","first_name":"Francesco","full_name":"Locatello, Francesco","id":"26cfd52f-2483-11ee-8040-88983bcc06d4","orcid":"0000-0002-4850-0683"},{"full_name":"Freund, Robert M.","first_name":"Robert M.","last_name":"Freund"},{"full_name":"Pedregosa, Fabian","last_name":"Pedregosa","first_name":"Fabian"}],"publication_status":"published","oa_version":"Preprint","year":"2020","date_published":"2020-07-27T00:00:00Z","day":"27","type":"conference","arxiv":1,"date_updated":"2023-09-12T08:03:40Z","status":"public","date_created":"2023-08-22T14:07:52Z","page":"7253-7262","publication":"Proceedings of the 37th International Conference on Machine Learning","external_id":{"arxiv":["2002.11860"]},"volume":119,"language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","abstract":[{"text":"We propose a novel Stochastic Frank-Wolfe (a.k.a. conditional gradient)\r\nalgorithm for constrained smooth finite-sum minimization with a generalized\r\nlinear prediction/structure. This class of problems includes empirical risk\r\nminimization with sparse, low-rank, or other structured constraints. The\r\nproposed method is simple to implement, does not require step-size tuning, and\r\nhas a constant per-iteration cost that is independent of the dataset size.\r\nFurthermore, as a byproduct of the method we obtain a stochastic estimator of\r\nthe Frank-Wolfe gap that can be used as a stopping criterion. Depending on the\r\nsetting, the proposed method matches or improves on the best computational\r\nguarantees for Stochastic Frank-Wolfe algorithms. Benchmarks on several\r\ndatasets highlight different regimes in which the proposed method exhibits a\r\nfaster empirical convergence than related methods. Finally, we provide an\r\nimplementation of all considered methods in an open-source package.","lang":"eng"}],"article_processing_charge":"No"},{"citation":{"chicago":"Locatello, Francesco, Ben Poole, Gunnar Rätsch, Bernhard Schölkopf, Olivier Bachem, and Michael Tschannen. “Weakly-Supervised Disentanglement without Compromises.” In <i>Proceedings of the 37th International Conference on Machine Learning</i>, 119:6348–6359, 2020.","short":"F. Locatello, B. Poole, G. Rätsch, B. Schölkopf, O. Bachem, M. Tschannen, in:, Proceedings of the 37th International Conference on Machine Learning, 2020, pp. 6348–6359.","ista":"Locatello F, Poole B, Rätsch G, Schölkopf B, Bachem O, Tschannen M. 2020. Weakly-supervised disentanglement without compromises. Proceedings of the 37th International Conference on Machine Learning. International Conference on Machine Learning, PMLR, vol. 119, 6348–6359.","apa":"Locatello, F., Poole, B., Rätsch, G., Schölkopf, B., Bachem, O., &#38; Tschannen, M. (2020). Weakly-supervised disentanglement without compromises. In <i>Proceedings of the 37th International Conference on Machine Learning</i> (Vol. 119, pp. 6348–6359). Virtual.","ieee":"F. Locatello, B. Poole, G. Rätsch, B. Schölkopf, O. Bachem, and M. Tschannen, “Weakly-supervised disentanglement without compromises,” in <i>Proceedings of the 37th International Conference on Machine Learning</i>, Virtual, 2020, vol. 119, pp. 6348–6359.","mla":"Locatello, Francesco, et al. “Weakly-Supervised Disentanglement without Compromises.” <i>Proceedings of the 37th International Conference on Machine Learning</i>, vol. 119, 2020, pp. 6348–6359.","ama":"Locatello F, Poole B, Rätsch G, Schölkopf B, Bachem O, Tschannen M. Weakly-supervised disentanglement without compromises. In: <i>Proceedings of the 37th International Conference on Machine Learning</i>. Vol 119. ; 2020:6348–6359."},"month":"07","author":[{"orcid":"0000-0002-4850-0683","id":"26cfd52f-2483-11ee-8040-88983bcc06d4","last_name":"Locatello","first_name":"Francesco","full_name":"Locatello, Francesco"},{"first_name":"Ben","last_name":"Poole","full_name":"Poole, Ben"},{"full_name":"Rätsch, Gunnar","first_name":"Gunnar","last_name":"Rätsch"},{"first_name":"Bernhard","last_name":"Schölkopf","full_name":"Schölkopf, Bernhard"},{"full_name":"Bachem, Olivier","first_name":"Olivier","last_name":"Bachem"},{"full_name":"Tschannen, Michael","first_name":"Michael","last_name":"Tschannen"}],"oa_version":"Preprint","publication_status":"published","year":"2020","date_published":"2020-07-07T00:00:00Z","_id":"14188","title":"Weakly-supervised disentanglement without compromises","quality_controlled":"1","alternative_title":["PMLR"],"intvolume":"       119","department":[{"_id":"FrLo"}],"conference":{"location":"Virtual","name":"International Conference on Machine Learning","start_date":"2020-07-13","end_date":"2020-07-18"},"extern":"1","main_file_link":[{"url":"https://arxiv.org/abs/2002.02886","open_access":"1"}],"oa":1,"external_id":{"arxiv":["2002.02886"]},"volume":119,"scopus_import":"1","language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","abstract":[{"lang":"eng","text":"Intelligent agents should be able to learn useful representations by\r\nobserving changes in their environment. We model such observations as pairs of\r\nnon-i.i.d. images sharing at least one of the underlying factors of variation.\r\nFirst, we theoretically show that only knowing how many factors have changed,\r\nbut not which ones, is sufficient to learn disentangled representations.\r\nSecond, we provide practical algorithms that learn disentangled representations\r\nfrom pairs of images without requiring annotation of groups, individual\r\nfactors, or the number of factors that have changed. Third, we perform a\r\nlarge-scale empirical study and show that such pairs of observations are\r\nsufficient to reliably learn disentangled representations on several benchmark\r\ndata sets. Finally, we evaluate our learned representations and find that they\r\nare simultaneously useful on a diverse suite of tasks, including generalization\r\nunder covariate shifts, fairness, and abstract reasoning. Overall, our results\r\ndemonstrate that weak supervision enables learning of useful disentangled\r\nrepresentations in realistic scenarios."}],"article_processing_charge":"No","day":"07","type":"conference","date_updated":"2024-10-14T12:28:02Z","arxiv":1,"date_created":"2023-08-22T14:08:14Z","status":"public","page":"6348–6359","publication":"Proceedings of the 37th International Conference on Machine Learning"},{"quality_controlled":"1","intvolume":"        21","_id":"14195","title":"A sober look at the unsupervised learning of disentangled representations and their evaluation","ddc":["000"],"has_accepted_license":"1","oa":1,"department":[{"_id":"FrLo"}],"main_file_link":[{"open_access":"1","url":"https://jmlr.csail.mit.edu/papers/v21/19-976.html"}],"extern":"1","author":[{"full_name":"Locatello, Francesco","first_name":"Francesco","last_name":"Locatello","id":"26cfd52f-2483-11ee-8040-88983bcc06d4","orcid":"0000-0002-4850-0683"},{"full_name":"Bauer, Stefan","first_name":"Stefan","last_name":"Bauer"},{"full_name":"Lucic, Mario","first_name":"Mario","last_name":"Lucic"},{"first_name":"Gunnar","last_name":"Rätsch","full_name":"Rätsch, Gunnar"},{"first_name":"Sylvain","last_name":"Gelly","full_name":"Gelly, Sylvain"},{"full_name":"Schölkopf, Bernhard","first_name":"Bernhard","last_name":"Schölkopf"},{"full_name":"Bachem, Olivier","first_name":"Olivier","last_name":"Bachem"}],"citation":{"chicago":"Locatello, Francesco, Stefan Bauer, Mario Lucic, Gunnar Rätsch, Sylvain Gelly, Bernhard Schölkopf, and Olivier Bachem. “A Sober Look at the Unsupervised Learning of Disentangled Representations and Their Evaluation.” <i>Journal of Machine Learning Research</i>. MIT Press, 2020.","short":"F. Locatello, S. Bauer, M. Lucic, G. Rätsch, S. Gelly, B. Schölkopf, O. Bachem, Journal of Machine Learning Research 21 (2020).","ista":"Locatello F, Bauer S, Lucic M, Rätsch G, Gelly S, Schölkopf B, Bachem O. 2020. A sober look at the unsupervised learning of disentangled representations and their evaluation. Journal of Machine Learning Research. 21, 209.","ieee":"F. Locatello <i>et al.</i>, “A sober look at the unsupervised learning of disentangled representations and their evaluation,” <i>Journal of Machine Learning Research</i>, vol. 21. MIT Press, 2020.","apa":"Locatello, F., Bauer, S., Lucic, M., Rätsch, G., Gelly, S., Schölkopf, B., &#38; Bachem, O. (2020). A sober look at the unsupervised learning of disentangled representations and their evaluation. <i>Journal of Machine Learning Research</i>. MIT Press.","mla":"Locatello, Francesco, et al. “A Sober Look at the Unsupervised Learning of Disentangled Representations and Their Evaluation.” <i>Journal of Machine Learning Research</i>, vol. 21, 209, MIT Press, 2020.","ama":"Locatello F, Bauer S, Lucic M, et al. A sober look at the unsupervised learning of disentangled representations and their evaluation. <i>Journal of Machine Learning Research</i>. 2020;21."},"month":"09","publication_status":"published","oa_version":"Published Version","year":"2020","date_published":"2020-09-01T00:00:00Z","article_type":"original","date_created":"2023-08-22T14:10:34Z","status":"public","day":"01","type":"journal_article","arxiv":1,"date_updated":"2024-10-14T12:28:26Z","publication":"Journal of Machine Learning Research","publisher":"MIT Press","tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"volume":21,"external_id":{"arxiv":["2010.14766"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","abstract":[{"text":"The idea behind the unsupervised learning of disentangled representations is that real-world data is generated by a few explanatory factors of variation which can be recovered by unsupervised learning algorithms. In this paper, we provide a sober look at recent progress in the field and challenge some common assumptions. We first theoretically show that the unsupervised learning of disentangled representations is fundamentally impossible without inductive biases on both the models and the data. Then, we train over 14000\r\n models covering most prominent methods and evaluation metrics in a reproducible large-scale experimental study on eight data sets. We observe that while the different methods successfully enforce properties “encouraged” by the corresponding losses, well-disentangled models seemingly cannot be identified without supervision. Furthermore, different evaluation metrics do not always agree on what should be considered “disentangled” and exhibit systematic differences in the estimation. Finally, increased disentanglement does not seem to necessarily lead to a decreased sample complexity of learning for downstream tasks. Our results suggest that future work on disentanglement learning should be explicit about the role of inductive biases and (implicit) supervision, investigate concrete benefits of enforcing disentanglement of the learned representations, and consider a reproducible experimental setup covering several data sets.","lang":"eng"}],"article_processing_charge":"No","scopus_import":"1","article_number":"209","language":[{"iso":"eng"}]},{"day":"20","type":"conference","date_updated":"2025-07-10T11:50:47Z","arxiv":1,"date_created":"2023-09-13T12:03:46Z","status":"public","page":"11525-11538","publication":"34th International Conference on Neural Information Processing Systems","publisher":"Neural Information Processing Systems Foundation","external_id":{"arxiv":["2006.15055"]},"volume":33,"language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","abstract":[{"lang":"eng","text":"Learning object-centric representations of complex scenes is a promising step towards enabling efficient abstract reasoning from low-level perceptual features. Yet, most deep learning approaches learn distributed representations that do not capture the compositional properties of natural scenes. In this paper, we present the Slot Attention module, an architectural component that interfaces with perceptual representations such as the output of a convolutional neural network and produces a set of task-dependent abstract representations which we call slots. These slots are exchangeable and can bind to any object in the input by specializing through a competitive procedure over multiple rounds of attention. We empirically demonstrate that Slot Attention can extract object-centric representations that enable generalization to unseen compositions when trained on unsupervised object discovery and supervised property prediction tasks.\r\n\r\n"}],"article_processing_charge":"No","publication_identifier":{"isbn":["9781713829546"],"eissn":["1049-5258"]},"_id":"14326","title":"Object-centric learning with slot attention","quality_controlled":"1","alternative_title":["Advances in Neural Information Processing Systems"],"intvolume":"        33","department":[{"_id":"FrLo"}],"conference":{"location":"Virtual","name":"NeurIPS: Neural Information Processing Systems","end_date":"2020-12-12","start_date":"2020-12-06"},"main_file_link":[{"url":"https://doi.org/10.48550/arXiv.2006.15055","open_access":"1"}],"extern":"1","oa":1,"citation":{"ista":"Locatello F, Weissenborn D, Unterthiner T, Mahendran A, Heigold G, Uszkoreit J, Dosovitskiy A, Kipf T. 2020. Object-centric learning with slot attention. 34th International Conference on Neural Information Processing Systems. NeurIPS: Neural Information Processing Systems, Advances in Neural Information Processing Systems, vol. 33, 11525–11538.","short":"F. Locatello, D. Weissenborn, T. Unterthiner, A. Mahendran, G. Heigold, J. Uszkoreit, A. Dosovitskiy, T. Kipf, in:, 34th International Conference on Neural Information Processing Systems, Neural Information Processing Systems Foundation, 2020, pp. 11525–11538.","chicago":"Locatello, Francesco, Dirk Weissenborn, Thomas Unterthiner, Aravindh Mahendran, Georg Heigold, Jakob Uszkoreit, Alexey Dosovitskiy, and Thomas Kipf. “Object-Centric Learning with Slot Attention.” In <i>34th International Conference on Neural Information Processing Systems</i>, 33:11525–38. Neural Information Processing Systems Foundation, 2020.","ama":"Locatello F, Weissenborn D, Unterthiner T, et al. Object-centric learning with slot attention. In: <i>34th International Conference on Neural Information Processing Systems</i>. Vol 33. Neural Information Processing Systems Foundation; 2020:11525-11538.","mla":"Locatello, Francesco, et al. “Object-Centric Learning with Slot Attention.” <i>34th International Conference on Neural Information Processing Systems</i>, vol. 33, Neural Information Processing Systems Foundation, 2020, pp. 11525–38.","ieee":"F. Locatello <i>et al.</i>, “Object-centric learning with slot attention,” in <i>34th International Conference on Neural Information Processing Systems</i>, Virtual, 2020, vol. 33, pp. 11525–11538.","apa":"Locatello, F., Weissenborn, D., Unterthiner, T., Mahendran, A., Heigold, G., Uszkoreit, J., … Kipf, T. (2020). Object-centric learning with slot attention. In <i>34th International Conference on Neural Information Processing Systems</i> (Vol. 33, pp. 11525–11538). Virtual: Neural Information Processing Systems Foundation."},"month":"12","author":[{"full_name":"Locatello, Francesco","last_name":"Locatello","first_name":"Francesco","id":"26cfd52f-2483-11ee-8040-88983bcc06d4","orcid":"0000-0002-4850-0683"},{"full_name":"Weissenborn, Dirk","first_name":"Dirk","last_name":"Weissenborn"},{"last_name":"Unterthiner","first_name":"Thomas","full_name":"Unterthiner, Thomas"},{"first_name":"Aravindh","last_name":"Mahendran","full_name":"Mahendran, Aravindh"},{"last_name":"Heigold","first_name":"Georg","full_name":"Heigold, Georg"},{"full_name":"Uszkoreit, Jakob","last_name":"Uszkoreit","first_name":"Jakob"},{"first_name":"Alexey","last_name":"Dosovitskiy","full_name":"Dosovitskiy, Alexey"},{"first_name":"Thomas","last_name":"Kipf","full_name":"Kipf, Thomas"}],"publication_status":"published","oa_version":"Preprint","year":"2020","date_published":"2020-12-20T00:00:00Z"},{"author":[{"id":"48AD8942-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0003-4790-8078","full_name":"Schur, Florian KM","first_name":"Florian KM","last_name":"Schur"}],"doi":"10.15479/AT:ISTA:14592","related_material":{"record":[{"status":"public","relation":"research_data","id":"8586"}]},"month":"12","project":[{"_id":"9B954C5C-BA93-11EA-9121-9846C619BF3A","grant_number":"P33367","name":"Structure and isoform diversity of the Arp2/3 complex"}],"citation":{"chicago":"Schur, Florian KM. “STL-Files for 3D-Printed Grid Holders Described in  Fäßler F, Zens B, et Al.; 3D Printed Cell Culture Grid Holders for Improved Cellular Specimen Preparation in Cryo-Electron Microscopy.” Institute of Science and Technology Austria, 2020. <a href=\"https://doi.org/10.15479/AT:ISTA:14592\">https://doi.org/10.15479/AT:ISTA:14592</a>.","short":"F.K. Schur, (2020).","ista":"Schur FK. 2020. STL-files for 3D-printed grid holders described in  Fäßler F, Zens B, et al.; 3D printed cell culture grid holders for improved cellular specimen preparation in cryo-electron microscopy, Institute of Science and Technology Austria, <a href=\"https://doi.org/10.15479/AT:ISTA:14592\">10.15479/AT:ISTA:14592</a>.","apa":"Schur, F. K. (2020). STL-files for 3D-printed grid holders described in  Fäßler F, Zens B, et al.; 3D printed cell culture grid holders for improved cellular specimen preparation in cryo-electron microscopy. Institute of Science and Technology Austria. <a href=\"https://doi.org/10.15479/AT:ISTA:14592\">https://doi.org/10.15479/AT:ISTA:14592</a>","ieee":"F. K. Schur, “STL-files for 3D-printed grid holders described in  Fäßler F, Zens B, et al.; 3D printed cell culture grid holders for improved cellular specimen preparation in cryo-electron microscopy.” Institute of Science and Technology Austria, 2020.","mla":"Schur, Florian KM. <i>STL-Files for 3D-Printed Grid Holders Described in  Fäßler F, Zens B, et Al.; 3D Printed Cell Culture Grid Holders for Improved Cellular Specimen Preparation in Cryo-Electron Microscopy</i>. Institute of Science and Technology Austria, 2020, doi:<a href=\"https://doi.org/10.15479/AT:ISTA:14592\">10.15479/AT:ISTA:14592</a>.","ama":"Schur FK. STL-files for 3D-printed grid holders described in  Fäßler F, Zens B, et al.; 3D printed cell culture grid holders for improved cellular specimen preparation in cryo-electron microscopy. 2020. doi:<a href=\"https://doi.org/10.15479/AT:ISTA:14592\">10.15479/AT:ISTA:14592</a>"},"year":"2020","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa_version":"Published Version","article_processing_charge":"No","abstract":[{"text":"Cryo-electron microscopy (cryo-EM) of cellular specimens provides insights into biological processes and structures within a native context. However, a major challenge still lies in the efficient and reproducible preparation of adherent cells for subsequent cryo-EM analysis. This is due to the sensitivity of many cellular specimens to the varying seeding and culturing conditions required for EM experiments, the often limited amount of cellular material and also the fragility of EM grids and their substrate. Here, we present low-cost and reusable 3D printed grid holders, designed to improve specimen preparation when culturing challenging cellular samples directly on grids. The described grid holders increase cell culture reproducibility and throughput, and reduce the resources required for cell culturing. We show that grid holders can be integrated into various cryo-EM workflows, including micro-patterning approaches to control cell seeding on grids, and for generating samples for cryo-focused ion beam milling and cryo-electron tomography experiments. Their adaptable design allows for the generation of specialized grid holders customized to a large variety of applications.","lang":"eng"}],"date_published":"2020-12-01T00:00:00Z","corr_author":"1","date_created":"2023-11-22T15:00:57Z","status":"public","type":"research_data","day":"01","file":[{"creator":"fschur","file_id":"14593","success":1,"date_created":"2023-11-22T14:58:44Z","file_size":49297,"access_level":"open_access","date_updated":"2023-11-22T14:58:44Z","content_type":"application/zip","relation":"main_file","file_name":"3Dprint-files_download_v2.zip","checksum":"0108616e2a59e51879ea51299a29b091"},{"content_type":"text/plain","relation":"main_file","file_name":"readme.txt","checksum":"4c66ddedee4d01c1c4a7978208350cfc","creator":"cchlebak","file_id":"14637","success":1,"date_created":"2023-12-01T10:39:59Z","file_size":641,"access_level":"open_access","date_updated":"2023-12-01T10:39:59Z"}],"date_updated":"2025-06-12T07:35:28Z","title":"STL-files for 3D-printed grid holders described in  Fäßler F, Zens B, et al.; 3D printed cell culture grid holders for improved cellular specimen preparation in cryo-electron microscopy","_id":"14592","has_accepted_license":"1","file_date_updated":"2023-12-01T10:39:59Z","ddc":["570"],"publisher":"Institute of Science and Technology Austria","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode","name":"Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)","short":"CC BY-NC-SA (4.0)","image":"/images/cc_by_nc_sa.png"},"oa":1,"department":[{"_id":"FlSc"}],"contributor":[{"id":"404F5528-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0001-7149-769X","last_name":"Fäßler","first_name":"Florian","contributor_type":"researcher"},{"id":"45FD126C-F248-11E8-B48F-1D18A9856A87","first_name":"Bettina","contributor_type":"researcher","last_name":"Zens"},{"id":"4E01D6B4-F248-11E8-B48F-1D18A9856A87","last_name":"Hauschild","contributor_type":"researcher","first_name":"Robert"},{"last_name":"Schur","first_name":"Florian KM","contributor_type":"researcher","id":"48AD8942-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0003-4790-8078"}]},{"related_material":{"record":[{"id":"6183","relation":"earlier_version","status":"public"}]},"citation":{"apa":"Alt, J., Erdös, L., &#38; Krüger, T. H. (2020). The Dyson equation with linear self-energy: Spectral bands, edges and cusps. <i>Documenta Mathematica</i>. EMS Press. <a href=\"https://doi.org/10.4171/dm/780\">https://doi.org/10.4171/dm/780</a>","ieee":"J. Alt, L. Erdös, and T. H. Krüger, “The Dyson equation with linear self-energy: Spectral bands, edges and cusps,” <i>Documenta Mathematica</i>, vol. 25. EMS Press, pp. 1421–1539, 2020.","mla":"Alt, Johannes, et al. “The Dyson Equation with Linear Self-Energy: Spectral Bands, Edges and Cusps.” <i>Documenta Mathematica</i>, vol. 25, EMS Press, 2020, pp. 1421–539, doi:<a href=\"https://doi.org/10.4171/dm/780\">10.4171/dm/780</a>.","ama":"Alt J, Erdös L, Krüger TH. The Dyson equation with linear self-energy: Spectral bands, edges and cusps. <i>Documenta Mathematica</i>. 2020;25:1421-1539. doi:<a href=\"https://doi.org/10.4171/dm/780\">10.4171/dm/780</a>","short":"J. Alt, L. Erdös, T.H. Krüger, Documenta Mathematica 25 (2020) 1421–1539.","chicago":"Alt, Johannes, László Erdös, and Torben H Krüger. “The Dyson Equation with Linear Self-Energy: Spectral Bands, Edges and Cusps.” <i>Documenta Mathematica</i>. EMS Press, 2020. <a href=\"https://doi.org/10.4171/dm/780\">https://doi.org/10.4171/dm/780</a>.","ista":"Alt J, Erdös L, Krüger TH. 2020. The Dyson equation with linear self-energy: Spectral bands, edges and cusps. Documenta Mathematica. 25, 1421–1539."},"month":"09","keyword":["General Mathematics"],"author":[{"id":"36D3D8B6-F248-11E8-B48F-1D18A9856A87","full_name":"Alt, Johannes","last_name":"Alt","first_name":"Johannes"},{"id":"4DBD5372-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0001-5366-9603","first_name":"László","last_name":"Erdös","full_name":"Erdös, László"},{"id":"3020C786-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0002-4821-3297","first_name":"Torben H","last_name":"Krüger","full_name":"Krüger, Torben H"}],"article_type":"original","corr_author":"1","oa_version":"Published Version","publication_status":"published","year":"2020","date_published":"2020-09-01T00:00:00Z","file":[{"date_updated":"2023-12-18T10:42:32Z","access_level":"open_access","file_size":1374708,"date_created":"2023-12-18T10:42:32Z","success":1,"file_id":"14695","creator":"dernst","checksum":"12aacc1d63b852ff9a51c1f6b218d4a6","file_name":"2020_DocumentaMathematica_Alt.pdf","relation":"main_file","content_type":"application/pdf"}],"publication_identifier":{"issn":["1431-0635"],"eissn":["1431-0643"]},"_id":"14694","title":"The Dyson equation with linear self-energy: Spectral bands, edges and cusps","quality_controlled":"1","intvolume":"        25","department":[{"_id":"LaEr"}],"ddc":["510"],"has_accepted_license":"1","oa":1,"external_id":{"arxiv":["1804.07752"]},"doi":"10.4171/dm/780","volume":25,"language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","abstract":[{"lang":"eng","text":"We study the unique solution m of the Dyson equation \\( -m(z)^{-1} = z\\1 - a + S[m(z)] \\) on a von Neumann algebra A with the constraint Imm≥0. Here, z lies in the complex upper half-plane, a is a self-adjoint element of A and S is a positivity-preserving linear operator on A. We show that m is the Stieltjes transform of a compactly supported A-valued measure on R. Under suitable assumptions, we establish that this measure has a uniformly 1/3-Hölder continuous density with respect to the Lebesgue measure, which is supported on finitely many intervals, called bands. In fact, the density is analytic inside the bands with a square-root growth at the edges and internal cubic root cusps whenever the gap between two bands vanishes. The shape of these singularities is universal and no other singularity may occur. We give a precise asymptotic description of m near the singular points. These asymptotics generalize the analysis at the regular edges given in the companion paper on the Tracy-Widom universality for the edge eigenvalue statistics for correlated random matrices [the first author et al., Ann. Probab. 48, No. 2, 963--1001 (2020; Zbl 1434.60017)] and they play a key role in the proof of the Pearcey universality at the cusp for Wigner-type matrices [G. Cipolloni et al., Pure Appl. Anal. 1, No. 4, 615--707 (2019; Zbl 07142203); the second author et al., Commun. Math. Phys. 378, No. 2, 1203--1278 (2020; Zbl 07236118)]. We also extend the finite dimensional band mass formula from [the first author et al., loc. cit.] to the von Neumann algebra setting by showing that the spectral mass of the bands is topologically rigid under deformations and we conclude that these masses are quantized in some important cases."}],"article_processing_charge":"Yes","day":"01","type":"journal_article","date_updated":"2025-04-15T08:05:00Z","arxiv":1,"status":"public","date_created":"2023-12-18T10:37:43Z","page":"1421-1539","file_date_updated":"2023-12-18T10:42:32Z","publication":"Documenta Mathematica","tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publisher":"EMS Press"},{"author":[{"id":"35827D50-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0002-8314-0177","full_name":"Browning, Timothy D","first_name":"Timothy D","last_name":"Browning"},{"first_name":"Roger","last_name":"Heath Brown","full_name":"Heath Brown, Roger"}],"month":"09","issue":"16","citation":{"mla":"Browning, Timothy D., and Roger Heath Brown. “Density of Rational Points on a Quadric Bundle in ℙ3×ℙ3.” <i>Duke Mathematical Journal</i>, vol. 169, no. 16, Duke University Press, 2020, pp. 3099–165, doi:<a href=\"https://doi.org/10.1215/00127094-2020-0031\">10.1215/00127094-2020-0031</a>.","ieee":"T. D. Browning and R. Heath Brown, “Density of rational points on a quadric bundle in ℙ3×ℙ3,” <i>Duke Mathematical Journal</i>, vol. 169, no. 16. Duke University Press, pp. 3099–3165, 2020.","apa":"Browning, T. D., &#38; Heath Brown, R. (2020). Density of rational points on a quadric bundle in ℙ3×ℙ3. <i>Duke Mathematical Journal</i>. Duke University Press. <a href=\"https://doi.org/10.1215/00127094-2020-0031\">https://doi.org/10.1215/00127094-2020-0031</a>","ama":"Browning TD, Heath Brown R. Density of rational points on a quadric bundle in ℙ3×ℙ3. <i>Duke Mathematical Journal</i>. 2020;169(16):3099-3165. doi:<a href=\"https://doi.org/10.1215/00127094-2020-0031\">10.1215/00127094-2020-0031</a>","ista":"Browning TD, Heath Brown R. 2020. Density of rational points on a quadric bundle in ℙ3×ℙ3. Duke Mathematical Journal. 169(16), 3099–3165.","short":"T.D. Browning, R. Heath Brown, Duke Mathematical Journal 169 (2020) 3099–3165.","chicago":"Browning, Timothy D, and Roger Heath Brown. “Density of Rational Points on a Quadric Bundle in ℙ3×ℙ3.” <i>Duke Mathematical Journal</i>. Duke University Press, 2020. <a href=\"https://doi.org/10.1215/00127094-2020-0031\">https://doi.org/10.1215/00127094-2020-0031</a>."},"date_published":"2020-09-10T00:00:00Z","year":"2020","publication_status":"published","oa_version":"Preprint","article_type":"original","intvolume":"       169","quality_controlled":"1","title":"Density of rational points on a quadric bundle in ℙ3×ℙ3","_id":"179","publication_identifier":{"issn":["0012-7094"]},"oa":1,"main_file_link":[{"open_access":"1","url":"https://arxiv.org/abs/1805.10715"}],"department":[{"_id":"TiBr"}],"volume":169,"doi":"10.1215/00127094-2020-0031","external_id":{"isi":["000582676300002"],"arxiv":["1805.10715"]},"article_processing_charge":"No","abstract":[{"lang":"eng","text":"An asymptotic formula is established for the number of rational points of bounded anticanonical height which lie on a certain Zariski dense subset of the biprojective hypersurface x1y21+⋯+x4y24=0 in ℙ3×ℙ3. This confirms the modified Manin conjecture for this variety, in which the removal of a thin set of rational points is allowed."}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","language":[{"iso":"eng"}],"scopus_import":"1","status":"public","date_created":"2018-12-11T11:45:02Z","arxiv":1,"date_updated":"2024-10-21T06:02:33Z","type":"journal_article","day":"10","publisher":"Duke University Press","publication":"Duke Mathematical Journal","isi":1,"page":"3099-3165"},{"date_updated":"2024-12-10T10:26:22Z","day":"18","type":"journal_article","date_created":"2024-09-09T06:48:30Z","status":"public","pmid":1,"page":"673-679","publication":"Nano Letters","publisher":"American Chemical Society","external_id":{"pmid":["33337876"]},"doi":"10.1021/acs.nanolett.0c04260","volume":21,"language":[{"iso":"eng"}],"OA_type":"closed access","scopus_import":"1","abstract":[{"lang":"eng","text":"Probing structural changes of a molecule induced by charge transfer is important for understanding the physicochemical properties of molecules and developing new electronic devices. Here, we interrogate the structural changes of a single diketopyrrolopyrrole (DPP) molecule induced by charge transport at a high bias using scanning tunneling microscope break junction (STM-BJ) techniques. Specifically, we demonstrate that application of a high bias increases the average nonresonant conductance of single Au–DPP–Au junctions. We infer from the increased conductance that resonant charge transport induces planarization of the molecular backbone. We further show that this conformational planarization is assisted by thermally activated junction reorganization. The planarization only occurs under specific electronic conditions, which we rationalize by ab initio calculations. These results emphasize the need for a comprehensive view of single-molecule junctions which includes both the electronic properties and structure of the molecules and the electrodes when designing electrically driven single-molecule motors."}],"article_processing_charge":"No","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","_id":"17902","title":"Voltage-induced single-molecule junction planarization","publication_identifier":{"issn":["1530-6984"],"eissn":["1530-6992"]},"intvolume":"        21","quality_controlled":"1","extern":"1","citation":{"mla":"Zang, Yaping, et al. “Voltage-Induced Single-Molecule Junction Planarization.” <i>Nano Letters</i>, vol. 21, no. 1, American Chemical Society, 2020, pp. 673–79, doi:<a href=\"https://doi.org/10.1021/acs.nanolett.0c04260\">10.1021/acs.nanolett.0c04260</a>.","ieee":"Y. Zang <i>et al.</i>, “Voltage-induced single-molecule junction planarization,” <i>Nano Letters</i>, vol. 21, no. 1. American Chemical Society, pp. 673–679, 2020.","apa":"Zang, Y., Fung, E.-D., Fu, T., Ray, S., Garner, M. H., Borges, A., … Venkataraman, L. (2020). Voltage-induced single-molecule junction planarization. <i>Nano Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.nanolett.0c04260\">https://doi.org/10.1021/acs.nanolett.0c04260</a>","ama":"Zang Y, Fung E-D, Fu T, et al. Voltage-induced single-molecule junction planarization. <i>Nano Letters</i>. 2020;21(1):673-679. doi:<a href=\"https://doi.org/10.1021/acs.nanolett.0c04260\">10.1021/acs.nanolett.0c04260</a>","ista":"Zang Y, Fung E-D, Fu T, Ray S, Garner MH, Borges A, Steigerwald ML, Patil S, Solomon G, Venkataraman L. 2020. Voltage-induced single-molecule junction planarization. Nano Letters. 21(1), 673–679.","chicago":"Zang, Yaping, E-Dean Fung, Tianren Fu, Suman Ray, Marc H. Garner, Anders Borges, Michael L. Steigerwald, Satish Patil, Gemma Solomon, and Latha Venkataraman. “Voltage-Induced Single-Molecule Junction Planarization.” <i>Nano Letters</i>. American Chemical Society, 2020. <a href=\"https://doi.org/10.1021/acs.nanolett.0c04260\">https://doi.org/10.1021/acs.nanolett.0c04260</a>.","short":"Y. Zang, E.-D. Fung, T. Fu, S. Ray, M.H. Garner, A. Borges, M.L. Steigerwald, S. Patil, G. Solomon, L. Venkataraman, Nano Letters 21 (2020) 673–679."},"issue":"1","month":"12","author":[{"first_name":"Yaping","last_name":"Zang","full_name":"Zang, Yaping"},{"full_name":"Fung, E-Dean","first_name":"E-Dean","last_name":"Fung"},{"last_name":"Fu","first_name":"Tianren","full_name":"Fu, Tianren"},{"full_name":"Ray, Suman","first_name":"Suman","last_name":"Ray"},{"last_name":"Garner","first_name":"Marc H.","full_name":"Garner, Marc H."},{"last_name":"Borges","first_name":"Anders","full_name":"Borges, Anders"},{"full_name":"Steigerwald, Michael L.","first_name":"Michael L.","last_name":"Steigerwald"},{"first_name":"Satish","last_name":"Patil","full_name":"Patil, Satish"},{"last_name":"Solomon","first_name":"Gemma","full_name":"Solomon, Gemma"},{"full_name":"Venkataraman, Latha","first_name":"Latha","last_name":"Venkataraman","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","orcid":"0000-0002-6957-6089"}],"article_type":"letter_note","date_published":"2020-12-18T00:00:00Z","publication_status":"published","oa_version":"None","year":"2020"},{"publication":"Nano Letters","publisher":"American Chemical Society","pmid":1,"page":"8912-8918","date_created":"2024-09-09T07:12:19Z","status":"public","date_updated":"2024-12-10T10:28:52Z","day":"18","type":"journal_article","abstract":[{"text":"Light emission from tunnel junctions are a potential photon source for nanophotonic applications. Surprisingly, the photons emitted can have energies exceeding the energy supplied to the electrons by the bias. Three mechanisms for generating these so-called overbias photons have been proposed, but the relationship between these mechanisms has not been clarified. In this work, we argue that multielectron processes provide the best framework for understanding overbias light emission in tunnel junctions. Experimentally, we demonstrate for the first time that the superlinear dependence of emission on conductance predicted by this theory is robust to the temperature of the tunnel junction, indicating that tunnel junctions are a promising candidate for electrically driven broadband photon sources.","lang":"eng"}],"article_processing_charge":"No","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","language":[{"iso":"eng"}],"OA_type":"closed access","scopus_import":"1","volume":20,"external_id":{"pmid":["33206534"]},"doi":"10.1021/acs.nanolett.0c03994","extern":"1","intvolume":"        20","quality_controlled":"1","_id":"17903","title":"Too cool for blackbody radiation: Overbias photon emission in ambient STM due to multielectron processes","publication_identifier":{"issn":["1530-6984"],"eissn":["1530-6992"]},"date_published":"2020-11-18T00:00:00Z","oa_version":"None","publication_status":"published","year":"2020","article_type":"letter_note","author":[{"last_name":"Fung","first_name":"E-Dean","full_name":"Fung, E-Dean"},{"id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","orcid":"0000-0002-6957-6089","last_name":"Venkataraman","first_name":"Latha","full_name":"Venkataraman, Latha"}],"issue":"12","citation":{"short":"E.-D. Fung, L. Venkataraman, Nano Letters 20 (2020) 8912–8918.","chicago":"Fung, E-Dean, and Latha Venkataraman. “Too Cool for Blackbody Radiation: Overbias Photon Emission in Ambient STM Due to Multielectron Processes.” <i>Nano Letters</i>. American Chemical Society, 2020. <a href=\"https://doi.org/10.1021/acs.nanolett.0c03994\">https://doi.org/10.1021/acs.nanolett.0c03994</a>.","ista":"Fung E-D, Venkataraman L. 2020. Too cool for blackbody radiation: Overbias photon emission in ambient STM due to multielectron processes. Nano Letters. 20(12), 8912–8918.","ieee":"E.-D. Fung and L. Venkataraman, “Too cool for blackbody radiation: Overbias photon emission in ambient STM due to multielectron processes,” <i>Nano Letters</i>, vol. 20, no. 12. American Chemical Society, pp. 8912–8918, 2020.","apa":"Fung, E.-D., &#38; Venkataraman, L. (2020). Too cool for blackbody radiation: Overbias photon emission in ambient STM due to multielectron processes. <i>Nano Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.nanolett.0c03994\">https://doi.org/10.1021/acs.nanolett.0c03994</a>","mla":"Fung, E. Dean, and Latha Venkataraman. “Too Cool for Blackbody Radiation: Overbias Photon Emission in Ambient STM Due to Multielectron Processes.” <i>Nano Letters</i>, vol. 20, no. 12, American Chemical Society, 2020, pp. 8912–18, doi:<a href=\"https://doi.org/10.1021/acs.nanolett.0c03994\">10.1021/acs.nanolett.0c03994</a>.","ama":"Fung E-D, Venkataraman L. Too cool for blackbody radiation: Overbias photon emission in ambient STM due to multielectron processes. <i>Nano Letters</i>. 2020;20(12):8912-8918. doi:<a href=\"https://doi.org/10.1021/acs.nanolett.0c03994\">10.1021/acs.nanolett.0c03994</a>"},"month":"11"},{"publisher":"American Chemical Society","publication":"Journal of the American Chemical Society","pmid":1,"page":"19902-19906","status":"public","date_created":"2024-09-09T07:13:45Z","date_updated":"2024-12-10T10:34:58Z","type":"journal_article","day":"11","article_processing_charge":"No","abstract":[{"lang":"eng","text":"The creation of stable molecular monolayers on metallic surfaces is a fundamental challenge of surface chemistry. N-Heterocyclic carbenes (NHCs) were recently shown to form self-assembled monolayers that are significantly more stable than the traditional thiols on Au system. Here we theoretically and experimentally demonstrate that the smallest cyclic carbene, cyclopropenylidene, binds even more strongly than NHCs to Au surfaces without altering the surface structure. We deposit bis(diisopropylamino)cyclopropenylidene (BAC) on Au(111) using the molecular adduct BAC–CO2 as a precursor and determine the structure, geometry, and behavior of the surface-bound molecules through high-resolution X-ray photoelectron spectroscopy, atomic force microscopy, and scanning tunneling microscopy. Our experiments are supported by density functional theory calculations of the molecular binding energy of BAC on Au(111) and its electronic structure. Our work is the first demonstration of surface modification with a stable carbene other than NHC; more broadly, it drives further exploration of various carbenes on metal surfaces."}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","OA_type":"closed access","language":[{"iso":"eng"}],"scopus_import":"1","volume":142,"doi":"10.1021/jacs.0c10743","external_id":{"pmid":["33175526"]},"extern":"1","intvolume":"       142","quality_controlled":"1","title":"Cyclopropenylidenes as strong carbene anchoring groups on Au surfaces","_id":"17904","publication_identifier":{"issn":["0002-7863"],"eissn":["1520-5126"]},"date_published":"2020-11-11T00:00:00Z","year":"2020","publication_status":"published","oa_version":"None","article_type":"letter_note","author":[{"full_name":"Doud, Evan A.","last_name":"Doud","first_name":"Evan A."},{"first_name":"Rachel L.","last_name":"Starr","full_name":"Starr, Rachel L."},{"last_name":"Kladnik","first_name":"Gregor","full_name":"Kladnik, Gregor"},{"first_name":"Anastasia","last_name":"Voevodin","full_name":"Voevodin, Anastasia"},{"last_name":"Montes","first_name":"Enrique","full_name":"Montes, Enrique"},{"first_name":"Narendra P.","last_name":"Arasu","full_name":"Arasu, Narendra P."},{"full_name":"Zang, Yaping","first_name":"Yaping","last_name":"Zang"},{"first_name":"Percy","last_name":"Zahl","full_name":"Zahl, Percy"},{"full_name":"Morgante, Alberto","last_name":"Morgante","first_name":"Alberto"},{"orcid":"0000-0002-6957-6089","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","full_name":"Venkataraman, Latha","last_name":"Venkataraman","first_name":"Latha"},{"last_name":"Vázquez","first_name":"Héctor","full_name":"Vázquez, Héctor"},{"first_name":"Dean","last_name":"Cvetko","full_name":"Cvetko, Dean"},{"first_name":"Xavier","last_name":"Roy","full_name":"Roy, Xavier"}],"month":"11","citation":{"ista":"Doud EA, Starr RL, Kladnik G, Voevodin A, Montes E, Arasu NP, Zang Y, Zahl P, Morgante A, Venkataraman L, Vázquez H, Cvetko D, Roy X. 2020. Cyclopropenylidenes as strong carbene anchoring groups on Au surfaces. Journal of the American Chemical Society. 142(47), 19902–19906.","short":"E.A. Doud, R.L. Starr, G. Kladnik, A. Voevodin, E. Montes, N.P. Arasu, Y. Zang, P. Zahl, A. Morgante, L. Venkataraman, H. Vázquez, D. Cvetko, X. Roy, Journal of the American Chemical Society 142 (2020) 19902–19906.","chicago":"Doud, Evan A., Rachel L. Starr, Gregor Kladnik, Anastasia Voevodin, Enrique Montes, Narendra P. Arasu, Yaping Zang, et al. “Cyclopropenylidenes as Strong Carbene Anchoring Groups on Au Surfaces.” <i>Journal of the American Chemical Society</i>. American Chemical Society, 2020. <a href=\"https://doi.org/10.1021/jacs.0c10743\">https://doi.org/10.1021/jacs.0c10743</a>.","mla":"Doud, Evan A., et al. “Cyclopropenylidenes as Strong Carbene Anchoring Groups on Au Surfaces.” <i>Journal of the American Chemical Society</i>, vol. 142, no. 47, American Chemical Society, 2020, pp. 19902–06, doi:<a href=\"https://doi.org/10.1021/jacs.0c10743\">10.1021/jacs.0c10743</a>.","apa":"Doud, E. A., Starr, R. L., Kladnik, G., Voevodin, A., Montes, E., Arasu, N. P., … Roy, X. (2020). Cyclopropenylidenes as strong carbene anchoring groups on Au surfaces. <i>Journal of the American Chemical Society</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/jacs.0c10743\">https://doi.org/10.1021/jacs.0c10743</a>","ieee":"E. A. Doud <i>et al.</i>, “Cyclopropenylidenes as strong carbene anchoring groups on Au surfaces,” <i>Journal of the American Chemical Society</i>, vol. 142, no. 47. American Chemical Society, pp. 19902–19906, 2020.","ama":"Doud EA, Starr RL, Kladnik G, et al. Cyclopropenylidenes as strong carbene anchoring groups on Au surfaces. <i>Journal of the American Chemical Society</i>. 2020;142(47):19902-19906. doi:<a href=\"https://doi.org/10.1021/jacs.0c10743\">10.1021/jacs.0c10743</a>"},"issue":"47"},{"quality_controlled":"1","intvolume":"        10","publication_identifier":{"issn":["2046-2069"]},"title":"Synthesis and electronic properties of pyridine end-capped cyclopentadithiophene-vinylene oligomers","_id":"17905","extern":"1","author":[{"full_name":"Guijarro, Fernando G.","last_name":"Guijarro","first_name":"Fernando G."},{"full_name":"Medina Rivero, Samara","last_name":"Medina Rivero","first_name":"Samara"},{"last_name":"Gunasekaran","first_name":"Suman","full_name":"Gunasekaran, Suman"},{"last_name":"Arretxea","first_name":"Iratxe","full_name":"Arretxea, Iratxe"},{"first_name":"Rocío","last_name":"Ponce Ortiz","full_name":"Ponce Ortiz, Rocío"},{"full_name":"Caballero, Rubén","first_name":"Rubén","last_name":"Caballero"},{"first_name":"Pilar de la","last_name":"Cruz","full_name":"Cruz, Pilar de la"},{"first_name":"Fernando","last_name":"Langa","full_name":"Langa, Fernando"},{"orcid":"0000-0002-6957-6089","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","first_name":"Latha","last_name":"Venkataraman","full_name":"Venkataraman, Latha"},{"full_name":"Casado, Juan","first_name":"Juan","last_name":"Casado"}],"month":"11","issue":"68","citation":{"ista":"Guijarro FG, Medina Rivero S, Gunasekaran S, Arretxea I, Ponce Ortiz R, Caballero R, Cruz P de la, Langa F, Venkataraman L, Casado J. 2020. Synthesis and electronic properties of pyridine end-capped cyclopentadithiophene-vinylene oligomers. RSC Advances. 10(68), 41264–41271.","chicago":"Guijarro, Fernando G., Samara Medina Rivero, Suman Gunasekaran, Iratxe Arretxea, Rocío Ponce Ortiz, Rubén Caballero, Pilar de la Cruz, Fernando Langa, Latha Venkataraman, and Juan Casado. “Synthesis and Electronic Properties of Pyridine End-Capped Cyclopentadithiophene-Vinylene Oligomers.” <i>RSC Advances</i>. Royal Society of Chemistry, 2020. <a href=\"https://doi.org/10.1039/d0ra08220a\">https://doi.org/10.1039/d0ra08220a</a>.","short":"F.G. Guijarro, S. Medina Rivero, S. Gunasekaran, I. Arretxea, R. Ponce Ortiz, R. Caballero, P. de la Cruz, F. Langa, L. Venkataraman, J. Casado, RSC Advances 10 (2020) 41264–41271.","mla":"Guijarro, Fernando G., et al. “Synthesis and Electronic Properties of Pyridine End-Capped Cyclopentadithiophene-Vinylene Oligomers.” <i>RSC Advances</i>, vol. 10, no. 68, Royal Society of Chemistry, 2020, pp. 41264–71, doi:<a href=\"https://doi.org/10.1039/d0ra08220a\">10.1039/d0ra08220a</a>.","apa":"Guijarro, F. G., Medina Rivero, S., Gunasekaran, S., Arretxea, I., Ponce Ortiz, R., Caballero, R., … Casado, J. (2020). Synthesis and electronic properties of pyridine end-capped cyclopentadithiophene-vinylene oligomers. <i>RSC Advances</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/d0ra08220a\">https://doi.org/10.1039/d0ra08220a</a>","ieee":"F. G. Guijarro <i>et al.</i>, “Synthesis and electronic properties of pyridine end-capped cyclopentadithiophene-vinylene oligomers,” <i>RSC Advances</i>, vol. 10, no. 68. Royal Society of Chemistry, pp. 41264–41271, 2020.","ama":"Guijarro FG, Medina Rivero S, Gunasekaran S, et al. Synthesis and electronic properties of pyridine end-capped cyclopentadithiophene-vinylene oligomers. <i>RSC Advances</i>. 2020;10(68):41264-41271. doi:<a href=\"https://doi.org/10.1039/d0ra08220a\">10.1039/d0ra08220a</a>"},"year":"2020","license":"https://creativecommons.org/licenses/by-nc/3.0/","publication_status":"published","DOAJ_listed":"1","oa_version":"Published Version","date_published":"2020-11-11T00:00:00Z","OA_place":"publisher","article_type":"original","status":"public","date_created":"2024-09-09T07:14:34Z","type":"journal_article","day":"11","date_updated":"2024-12-10T10:38:07Z","tmp":{"name":"Creative Commons Attribution-NonCommercial 3.0 Unported (CC BY-NC 3.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc/3.0/legalcode","image":"/images/cc_by_nc.png","short":"CC BY-NC (3.0)"},"publisher":"Royal Society of Chemistry","publication":"RSC Advances","page":"41264-41271","pmid":1,"volume":10,"doi":"10.1039/d0ra08220a","external_id":{"pmid":["35516533"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_processing_charge":"Yes","abstract":[{"lang":"eng","text":"A series of four oligomers of cyclopentadithiophene-vinylenes end capped with pyridine groups was prepared and their optical and electronic properties studied. Treatment with trifluoroacetic acid (TFA) leads to the bisprotonation of the nitrogens of the pyridine, which has an important impact on the optical properties. Excess treatment with TFA provokes the oxidation of the conjugated core, generating radical cations and dications. The ease of the TFA treatment in solution was extended to protonation in the solid-state where further characterization of the neutral and TFA-treated samples was carried out in electrically active substrates in organic field-effect transistors. Finally, the new molecules were found to be excellent conductors in single-molecule junctions thanks to strong electron delocalization and resonance orbital mediated transport. These studies show the opening of a spectrum of possibilities by suitable terminal substitution of π-cores."}],"scopus_import":"1","OA_type":"gold","language":[{"iso":"eng"}]},{"scopus_import":"1","OA_type":"closed access","language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","abstract":[{"lang":"eng","text":"One-dimensional sp-hybridized carbon wires, including cumulenes and polyynes, can be regarded as finite versions of carbynes. They are likely to be good candidates for molecular-scale conducting wires as they are predicted to have a high-conductance. In this study, we first characterize the single-molecule conductance of a series of cumulenes and polyynes with a backbone ranging in length from 4 to 8 carbon atoms, including [7]cumulene, the longest cumulenic carbon wire studied to date for molecular electronics. We observe different length dependence of conductance when comparing these two forms of carbon wires. Polyynes exhibit conductance decays with increasing molecular length, while cumulenes show a conductance increase with increasing molecular length. Their distinct conducting behaviors are attributed to their different bond length alternation, which is supported by theoretical calculations. This study confirms the long-standing theoretical predictions on sp-hybridized carbon wires and demonstrates that cumulenes can form highly conducting molecular wires."}],"article_processing_charge":"No","external_id":{"pmid":["33095021"]},"doi":"10.1021/acs.nanolett.0c03794","volume":20,"page":"8415-8419","pmid":1,"publication":"Nano Letters","publisher":"American Chemical Society","day":"23","type":"journal_article","date_updated":"2024-12-10T10:41:40Z","date_created":"2024-09-09T07:16:20Z","status":"public","article_type":"letter_note","publication_status":"published","oa_version":"None","year":"2020","date_published":"2020-10-23T00:00:00Z","issue":"11","citation":{"short":"Y. Zang, T. Fu, Q. Zou, F. Ng, H. Li, M.L. Steigerwald, C. Nuckolls, L. Venkataraman, Nano Letters 20 (2020) 8415–8419.","chicago":"Zang, Yaping, Tianren Fu, Qi Zou, Fay Ng, Hexing Li, Michael L. Steigerwald, Colin Nuckolls, and Latha Venkataraman. “Cumulene Wires Display Increasing Conductance with Increasing Length.” <i>Nano Letters</i>. American Chemical Society, 2020. <a href=\"https://doi.org/10.1021/acs.nanolett.0c03794\">https://doi.org/10.1021/acs.nanolett.0c03794</a>.","ista":"Zang Y, Fu T, Zou Q, Ng F, Li H, Steigerwald ML, Nuckolls C, Venkataraman L. 2020. Cumulene wires display increasing conductance with increasing length. Nano Letters. 20(11), 8415–8419.","ieee":"Y. Zang <i>et al.</i>, “Cumulene wires display increasing conductance with increasing length,” <i>Nano Letters</i>, vol. 20, no. 11. American Chemical Society, pp. 8415–8419, 2020.","apa":"Zang, Y., Fu, T., Zou, Q., Ng, F., Li, H., Steigerwald, M. L., … Venkataraman, L. (2020). Cumulene wires display increasing conductance with increasing length. <i>Nano Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.nanolett.0c03794\">https://doi.org/10.1021/acs.nanolett.0c03794</a>","mla":"Zang, Yaping, et al. “Cumulene Wires Display Increasing Conductance with Increasing Length.” <i>Nano Letters</i>, vol. 20, no. 11, American Chemical Society, 2020, pp. 8415–19, doi:<a href=\"https://doi.org/10.1021/acs.nanolett.0c03794\">10.1021/acs.nanolett.0c03794</a>.","ama":"Zang Y, Fu T, Zou Q, et al. Cumulene wires display increasing conductance with increasing length. <i>Nano Letters</i>. 2020;20(11):8415-8419. doi:<a href=\"https://doi.org/10.1021/acs.nanolett.0c03794\">10.1021/acs.nanolett.0c03794</a>"},"month":"10","author":[{"full_name":"Zang, Yaping","last_name":"Zang","first_name":"Yaping"},{"last_name":"Fu","first_name":"Tianren","full_name":"Fu, Tianren"},{"last_name":"Zou","first_name":"Qi","full_name":"Zou, Qi"},{"full_name":"Ng, Fay","first_name":"Fay","last_name":"Ng"},{"first_name":"Hexing","last_name":"Li","full_name":"Li, Hexing"},{"first_name":"Michael L.","last_name":"Steigerwald","full_name":"Steigerwald, Michael L."},{"full_name":"Nuckolls, Colin","first_name":"Colin","last_name":"Nuckolls"},{"last_name":"Venkataraman","first_name":"Latha","full_name":"Venkataraman, Latha","orcid":"0000-0002-6957-6089","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf"}],"extern":"1","publication_identifier":{"eissn":["1530-6992"],"issn":["1530-6984"]},"_id":"17906","title":"Cumulene wires display increasing conductance with increasing length","quality_controlled":"1","intvolume":"        20"},{"abstract":[{"text":"Carbyne is a linear allotrope of carbon that is composed of a chain of sp-hybridized carbon atoms. Through appropriate engineering of the chain termination, carbyne can harbor helical states where the π-electron delocalization twists along the axis of the chain. Herein, we present a comprehensive analysis of these helical states at the tight-binding level. We demonstrate that, in general, the molecular orbital coefficients of the helical states trace out an ellipse, in analogy to elliptically polarized light. Helical states can be realized in a model, inspired by the structure of cumulene, which considers a chain terminated by sp2-hybridized atoms oriented at a nontrivial dihedral angle. We provide a complete analytic solution for this model. Additionally, we present a variation of the model that yields perfect helical states that trace out a circle as opposed to an ellipse. Our results provide a deeper understanding of helical states and lay a foundation for more advanced levels of theory.","lang":"eng"}],"article_processing_charge":"No","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_number":"124304 ","OA_type":"closed access","language":[{"iso":"eng"}],"scopus_import":"1","volume":153,"external_id":{"pmid":["33003709"]},"doi":"10.1063/5.0021146","publication":"The Journal of Chemical Physics","publisher":"AIP Publishing","pmid":1,"date_created":"2024-09-09T07:17:20Z","status":"public","date_updated":"2024-12-10T10:46:25Z","day":"28","type":"journal_article","date_published":"2020-09-28T00:00:00Z","oa_version":"None","publication_status":"published","year":"2020","article_type":"original","author":[{"full_name":"Gunasekaran, Suman","first_name":"Suman","last_name":"Gunasekaran"},{"id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","orcid":"0000-0002-6957-6089","full_name":"Venkataraman, Latha","last_name":"Venkataraman","first_name":"Latha"}],"citation":{"ama":"Gunasekaran S, Venkataraman L. Tight-binding analysis of helical states in carbyne. <i>The Journal of Chemical Physics</i>. 2020;153(12). doi:<a href=\"https://doi.org/10.1063/5.0021146\">10.1063/5.0021146</a>","mla":"Gunasekaran, Suman, and Latha Venkataraman. “Tight-Binding Analysis of Helical States in Carbyne.” <i>The Journal of Chemical Physics</i>, vol. 153, no. 12, 124304, AIP Publishing, 2020, doi:<a href=\"https://doi.org/10.1063/5.0021146\">10.1063/5.0021146</a>.","apa":"Gunasekaran, S., &#38; Venkataraman, L. (2020). Tight-binding analysis of helical states in carbyne. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0021146\">https://doi.org/10.1063/5.0021146</a>","ieee":"S. Gunasekaran and L. Venkataraman, “Tight-binding analysis of helical states in carbyne,” <i>The Journal of Chemical Physics</i>, vol. 153, no. 12. AIP Publishing, 2020.","ista":"Gunasekaran S, Venkataraman L. 2020. Tight-binding analysis of helical states in carbyne. The Journal of Chemical Physics. 153(12), 124304.","short":"S. Gunasekaran, L. Venkataraman, The Journal of Chemical Physics 153 (2020).","chicago":"Gunasekaran, Suman, and Latha Venkataraman. “Tight-Binding Analysis of Helical States in Carbyne.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2020. <a href=\"https://doi.org/10.1063/5.0021146\">https://doi.org/10.1063/5.0021146</a>."},"issue":"12","month":"09","extern":"1","intvolume":"       153","quality_controlled":"1","_id":"17907","title":"Tight-binding analysis of helical states in carbyne","publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]}},{"oa":1,"main_file_link":[{"open_access":"1","url":"https://doi.org/10.26434/chemrxiv.12252059.v1"}],"extern":"1","intvolume":"        20","quality_controlled":"1","title":"Mechanically tunable quantum interference in ferrocene-based single-molecule junctions","_id":"17908","publication_identifier":{"eissn":["1530-6992"],"issn":["1530-6984"]},"OA_place":"repository","date_published":"2020-08-03T00:00:00Z","year":"2020","oa_version":"Preprint","publication_status":"published","article_type":"letter_note","author":[{"last_name":"Camarasa-Gómez","first_name":"María","full_name":"Camarasa-Gómez, María"},{"full_name":"Hernangómez-Pérez, Daniel","first_name":"Daniel","last_name":"Hernangómez-Pérez"},{"last_name":"Inkpen","first_name":"Michael S.","full_name":"Inkpen, Michael S."},{"last_name":"Lovat","first_name":"Giacomo","full_name":"Lovat, Giacomo"},{"last_name":"Fung","first_name":"E-Dean","full_name":"Fung, E-Dean"},{"first_name":"Xavier","last_name":"Roy","full_name":"Roy, Xavier"},{"id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","orcid":"0000-0002-6957-6089","full_name":"Venkataraman, Latha","last_name":"Venkataraman","first_name":"Latha"},{"last_name":"Evers","first_name":"Ferdinand","full_name":"Evers, Ferdinand"}],"month":"08","issue":"9","citation":{"short":"M. Camarasa-Gómez, D. Hernangómez-Pérez, M.S. Inkpen, G. Lovat, E.-D. Fung, X. Roy, L. Venkataraman, F. Evers, Nano Letters 20 (2020) 6381–6386.","chicago":"Camarasa-Gómez, María, Daniel Hernangómez-Pérez, Michael S. Inkpen, Giacomo Lovat, E-Dean Fung, Xavier Roy, Latha Venkataraman, and Ferdinand Evers. “Mechanically Tunable Quantum Interference in Ferrocene-Based Single-Molecule Junctions.” <i>Nano Letters</i>. American Chemical Society, 2020. <a href=\"https://doi.org/10.1021/acs.nanolett.0c01956\">https://doi.org/10.1021/acs.nanolett.0c01956</a>.","ista":"Camarasa-Gómez M, Hernangómez-Pérez D, Inkpen MS, Lovat G, Fung E-D, Roy X, Venkataraman L, Evers F. 2020. Mechanically tunable quantum interference in ferrocene-based single-molecule junctions. Nano Letters. 20(9), 6381–6386.","ama":"Camarasa-Gómez M, Hernangómez-Pérez D, Inkpen MS, et al. Mechanically tunable quantum interference in ferrocene-based single-molecule junctions. <i>Nano Letters</i>. 2020;20(9):6381-6386. doi:<a href=\"https://doi.org/10.1021/acs.nanolett.0c01956\">10.1021/acs.nanolett.0c01956</a>","ieee":"M. Camarasa-Gómez <i>et al.</i>, “Mechanically tunable quantum interference in ferrocene-based single-molecule junctions,” <i>Nano Letters</i>, vol. 20, no. 9. American Chemical Society, pp. 6381–6386, 2020.","apa":"Camarasa-Gómez, M., Hernangómez-Pérez, D., Inkpen, M. S., Lovat, G., Fung, E.-D., Roy, X., … Evers, F. (2020). Mechanically tunable quantum interference in ferrocene-based single-molecule junctions. <i>Nano Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.nanolett.0c01956\">https://doi.org/10.1021/acs.nanolett.0c01956</a>","mla":"Camarasa-Gómez, María, et al. “Mechanically Tunable Quantum Interference in Ferrocene-Based Single-Molecule Junctions.” <i>Nano Letters</i>, vol. 20, no. 9, American Chemical Society, 2020, pp. 6381–86, doi:<a href=\"https://doi.org/10.1021/acs.nanolett.0c01956\">10.1021/acs.nanolett.0c01956</a>."},"publisher":"American Chemical Society","publication":"Nano Letters","pmid":1,"page":"6381-6386","status":"public","date_created":"2024-09-09T07:18:19Z","date_updated":"2024-12-10T10:49:18Z","type":"journal_article","day":"03","article_processing_charge":"No","abstract":[{"text":"Ferrocenes are ubiquitous organometallic building blocks that comprise a Fe atom sandwiched between two cyclopentadienyl (Cp) rings that rotate freely at room temperature. Of widespread interest in fundamental studies and real-world applications, they have also attracted some interest as functional elements of molecular-scale devices. Here we investigate the impact of the configurational degrees of freedom of a ferrocene derivative on its single-molecule junction conductance. Measurements indicate that the conductance of the ferrocene derivative, which is suppressed by 2 orders of magnitude as compared to a fully conjugated analogue, can be modulated by altering the junction configuration. Ab initio transport calculations show that the low conductance is a consequence of destructive quantum interference effects of the Fano type that arise from the hybridization of localized metal-based d-orbitals and the delocalized ligand-based π-system. By rotation of the Cp rings, the hybridization, and thus the quantum interference, can be mechanically controlled, resulting in a conductance modulation that is seen experimentally.","lang":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","language":[{"iso":"eng"}],"OA_type":"green","scopus_import":"1","volume":20,"doi":"10.1021/acs.nanolett.0c01956","external_id":{"pmid":["32787164"]}}]