[{"language":[{"iso":"eng"}],"article_processing_charge":"No","article_type":"original","status":"public","ec_funded":1,"date_published":"2014-08-28T00:00:00Z","month":"08","scopus_import":"1","title":"Approximating the minimum cycle mean","intvolume":"       547","year":"2014","_id":"1375","date_updated":"2025-09-29T13:17:21Z","project":[{"name":"Modern Graph Algorithmic Techniques in Formal Verification","grant_number":"P 23499-N23","_id":"2584A770-B435-11E9-9278-68D0E5697425","call_identifier":"FWF"},{"_id":"25863FF4-B435-11E9-9278-68D0E5697425","call_identifier":"FWF","grant_number":"S11407","name":"Game Theory"},{"_id":"2581B60A-B435-11E9-9278-68D0E5697425","call_identifier":"FP7","name":"Quantitative Graph Games: Theory and Applications","grant_number":"279307"},{"_id":"2587B514-B435-11E9-9278-68D0E5697425","name":"Microsoft Research Faculty Fellowship"}],"date_created":"2018-12-11T11:51:40Z","author":[{"orcid":"0000-0002-4561-241X","full_name":"Chatterjee, Krishnendu","first_name":"Krishnendu","last_name":"Chatterjee","id":"2E5DCA20-F248-11E8-B48F-1D18A9856A87"},{"id":"540c9bbd-f2de-11ec-812d-d04a5be85630","first_name":"Monika H","last_name":"Henzinger","orcid":"0000-0002-5008-6530","full_name":"Henzinger, Monika H"},{"full_name":"Krinninger, Sebastian","last_name":"Krinninger","first_name":"Sebastian"},{"last_name":"Loitzenbauer","first_name":"Veronika","full_name":"Loitzenbauer, Veronika"},{"full_name":"Raskin, Michael","first_name":"Michael","last_name":"Raskin"}],"abstract":[{"lang":"eng","text":"We consider directed graphs where each edge is labeled with an integer weight and study the fundamental algorithmic question of computing the value of a cycle with minimum mean weight. Our contributions are twofold: (1) First we show that the algorithmic question is reducible to the problem of a logarithmic number of min-plus matrix multiplications of n×n-matrices, where n is the number of vertices of the graph. (2) Second, when the weights are nonnegative, we present the first (1+ε)-approximation algorithm for the problem and the running time of our algorithm is Õ(nωlog3(nW/ε)/ε),1 where O(nω) is the time required for the classic n×n-matrix multiplication and W is the maximum value of the weights. With an additional O(log(nW/ε)) factor in space a cycle with approximately optimal weight can be computed within the same time bound."}],"arxiv":1,"oa_version":"Preprint","external_id":{"arxiv":["1307.4473"],"isi":["000340694000008"]},"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","volume":547,"oa":1,"page":"104 - 116","issue":"C","doi":"10.1016/j.tcs.2014.06.031","publist_id":"5836","isi":1,"day":"28","citation":{"chicago":"Chatterjee, Krishnendu, Monika Henzinger, Sebastian Krinninger, Veronika Loitzenbauer, and Michael Raskin. “Approximating the Minimum Cycle Mean.” <i>Theoretical Computer Science</i>. Elsevier, 2014. <a href=\"https://doi.org/10.1016/j.tcs.2014.06.031\">https://doi.org/10.1016/j.tcs.2014.06.031</a>.","ista":"Chatterjee K, Henzinger M, Krinninger S, Loitzenbauer V, Raskin M. 2014. Approximating the minimum cycle mean. Theoretical Computer Science. 547(C), 104–116.","apa":"Chatterjee, K., Henzinger, M., Krinninger, S., Loitzenbauer, V., &#38; Raskin, M. (2014). Approximating the minimum cycle mean. <i>Theoretical Computer Science</i>. Elsevier. <a href=\"https://doi.org/10.1016/j.tcs.2014.06.031\">https://doi.org/10.1016/j.tcs.2014.06.031</a>","ama":"Chatterjee K, Henzinger M, Krinninger S, Loitzenbauer V, Raskin M. Approximating the minimum cycle mean. <i>Theoretical Computer Science</i>. 2014;547(C):104-116. doi:<a href=\"https://doi.org/10.1016/j.tcs.2014.06.031\">10.1016/j.tcs.2014.06.031</a>","mla":"Chatterjee, Krishnendu, et al. “Approximating the Minimum Cycle Mean.” <i>Theoretical Computer Science</i>, vol. 547, no. C, Elsevier, 2014, pp. 104–16, doi:<a href=\"https://doi.org/10.1016/j.tcs.2014.06.031\">10.1016/j.tcs.2014.06.031</a>.","short":"K. Chatterjee, M. Henzinger, S. Krinninger, V. Loitzenbauer, M. Raskin, Theoretical Computer Science 547 (2014) 104–116.","ieee":"K. Chatterjee, M. Henzinger, S. Krinninger, V. Loitzenbauer, and M. Raskin, “Approximating the minimum cycle mean,” <i>Theoretical Computer Science</i>, vol. 547, no. C. Elsevier, pp. 104–116, 2014."},"main_file_link":[{"open_access":"1","url":"http://arxiv.org/abs/1307.4473"}],"department":[{"_id":"KrCh"}],"publication_status":"published","type":"journal_article","quality_controlled":"1","publication":"Theoretical Computer Science","publisher":"Elsevier"},{"day":"01","publist_id":"5817","citation":{"short":"C. Dragoi, T.A. Henzinger, H. Veith, J. Widder, D. Zufferey, in:, Springer, 2014, pp. 161–181.","ieee":"C. Dragoi, T. A. Henzinger, H. Veith, J. Widder, and D. Zufferey, “A logic-based framework for verifying consensus algorithms,” presented at the VMCAI: Verification, Model Checking and Abstract Interpretation, San Diego, USA, 2014, vol. 8318, pp. 161–181.","mla":"Dragoi, Cezara, et al. <i>A Logic-Based Framework for Verifying Consensus Algorithms</i>. Vol. 8318, Springer, 2014, pp. 161–81, doi:<a href=\"https://doi.org/10.1007/978-3-642-54013-4_10\">10.1007/978-3-642-54013-4_10</a>.","chicago":"Dragoi, Cezara, Thomas A Henzinger, Helmut Veith, Josef Widder, and Damien Zufferey. “A Logic-Based Framework for Verifying Consensus Algorithms,” 8318:161–81. Springer, 2014. <a href=\"https://doi.org/10.1007/978-3-642-54013-4_10\">https://doi.org/10.1007/978-3-642-54013-4_10</a>.","ista":"Dragoi C, Henzinger TA, Veith H, Widder J, Zufferey D. 2014. A logic-based framework for verifying consensus algorithms. VMCAI: Verification, Model Checking and Abstract Interpretation, LNCS, vol. 8318, 161–181.","apa":"Dragoi, C., Henzinger, T. A., Veith, H., Widder, J., &#38; Zufferey, D. (2014). A logic-based framework for verifying consensus algorithms (Vol. 8318, pp. 161–181). Presented at the VMCAI: Verification, Model Checking and Abstract Interpretation, San Diego, USA: Springer. <a href=\"https://doi.org/10.1007/978-3-642-54013-4_10\">https://doi.org/10.1007/978-3-642-54013-4_10</a>","ama":"Dragoi C, Henzinger TA, Veith H, Widder J, Zufferey D. A logic-based framework for verifying consensus algorithms. In: Vol 8318. Springer; 2014:161-181. doi:<a href=\"https://doi.org/10.1007/978-3-642-54013-4_10\">10.1007/978-3-642-54013-4_10</a>"},"doi":"10.1007/978-3-642-54013-4_10","acknowledgement":"Supported by the Vienna Science and Technology Fund (WWTF) through grant PROSEED.","conference":{"start_date":"2014-01-19","location":"San Diego, USA","name":"VMCAI: Verification, Model Checking and Abstract Interpretation","end_date":"2014-01-21"},"page":"161 - 181","file_date_updated":"2020-07-14T12:44:48Z","publisher":"Springer","has_accepted_license":"1","ddc":["000","005"],"publication_status":"published","type":"conference","quality_controlled":"1","department":[{"_id":"ToHe"}],"alternative_title":["LNCS"],"file":[{"file_name":"IST-2014-179-v1+1_vmcai14.pdf","date_updated":"2020-07-14T12:44:48Z","access_level":"open_access","checksum":"bffa33d39be77df0da39defe97eabf84","creator":"system","relation":"main_file","date_created":"2018-12-12T10:11:06Z","content_type":"application/pdf","file_size":444138,"file_id":"4859"}],"intvolume":"      8318","pubrep_id":"179","_id":"1392","year":"2014","date_published":"2014-01-01T00:00:00Z","month":"01","scopus_import":1,"title":"A logic-based framework for verifying consensus algorithms","status":"public","ec_funded":1,"language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa":1,"volume":8318,"abstract":[{"lang":"eng","text":"Fault-tolerant distributed algorithms play an important role in ensuring the reliability of many software applications. In this paper we consider distributed algorithms whose computations are organized in rounds. To verify the correctness of such algorithms, we reason about (i) properties (such as invariants) of the state, (ii) the transitions controlled by the algorithm, and (iii) the communication graph. We introduce a logic that addresses these points, and contains set comprehensions with cardinality constraints, function symbols to describe the local states of each process, and a limited form of quantifier alternation to express the verification conditions. We show its use in automating the verification of consensus algorithms. In particular, we give a semi-decision procedure for the unsatisfiability problem of the logic and identify a decidable fragment. We successfully applied our framework to verify the correctness of a variety of consensus algorithms tolerant to both benign faults (message loss, process crashes) and value faults (message corruption)."}],"oa_version":"Submitted Version","project":[{"call_identifier":"FWF","_id":"25832EC2-B435-11E9-9278-68D0E5697425","name":"Rigorous Systems Engineering","grant_number":"S 11407_N23"},{"_id":"25EE3708-B435-11E9-9278-68D0E5697425","call_identifier":"FP7","name":"Quantitative Reactive Modeling","grant_number":"267989"}],"date_created":"2018-12-11T11:51:45Z","author":[{"id":"2B2B5ED0-F248-11E8-B48F-1D18A9856A87","first_name":"Cezara","last_name":"Dragoi","full_name":"Dragoi, Cezara"},{"full_name":"Henzinger, Thomas A","orcid":"0000−0002−2985−7724","id":"40876CD8-F248-11E8-B48F-1D18A9856A87","last_name":"Henzinger","first_name":"Thomas A"},{"first_name":"Helmut","last_name":"Veith","full_name":"Veith, Helmut"},{"last_name":"Widder","first_name":"Josef","full_name":"Widder, Josef"},{"first_name":"Damien","last_name":"Zufferey","id":"4397AC76-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0002-3197-8736","full_name":"Zufferey, Damien"}],"date_updated":"2021-01-12T06:50:22Z"},{"doi":"10.1145/2593882.2593900","day":"31","publist_id":"5816","main_file_link":[{"url":"https://doi.org/10.1145/2593882.2593900","open_access":"1"}],"citation":{"ieee":"A. Gordon, T. A. Henzinger, A. Nori, and S. Rajamani, “Probabilistic programming,” in <i>Proceedings of the on Future of Software Engineering</i>, Hyderabad, India, 2014, pp. 167–181.","short":"A. Gordon, T.A. Henzinger, A. Nori, S. Rajamani, in:, Proceedings of the on Future of Software Engineering, ACM, 2014, pp. 167–181.","apa":"Gordon, A., Henzinger, T. A., Nori, A., &#38; Rajamani, S. (2014). Probabilistic programming. In <i>Proceedings of the on Future of Software Engineering</i> (pp. 167–181). Hyderabad, India: ACM. <a href=\"https://doi.org/10.1145/2593882.2593900\">https://doi.org/10.1145/2593882.2593900</a>","ama":"Gordon A, Henzinger TA, Nori A, Rajamani S. Probabilistic programming. In: <i>Proceedings of the on Future of Software Engineering</i>. ACM; 2014:167-181. doi:<a href=\"https://doi.org/10.1145/2593882.2593900\">10.1145/2593882.2593900</a>","ista":"Gordon A, Henzinger TA, Nori A, Rajamani S. 2014. Probabilistic programming. Proceedings of the on Future of Software Engineering. FOSE: Future of Software Engineering, 167–181.","chicago":"Gordon, Andrew, Thomas A Henzinger, Aditya Nori, and Sriram Rajamani. “Probabilistic Programming.” In <i>Proceedings of the on Future of Software Engineering</i>, 167–81. ACM, 2014. <a href=\"https://doi.org/10.1145/2593882.2593900\">https://doi.org/10.1145/2593882.2593900</a>.","mla":"Gordon, Andrew, et al. “Probabilistic Programming.” <i>Proceedings of the on Future of Software Engineering</i>, ACM, 2014, pp. 167–81, doi:<a href=\"https://doi.org/10.1145/2593882.2593900\">10.1145/2593882.2593900</a>."},"conference":{"start_date":"2014-05-31","location":"Hyderabad, India","end_date":"2014-06-07","name":"FOSE: Future of Software Engineering"},"page":"167 - 181","publication":"Proceedings of the on Future of Software Engineering","publisher":"ACM","department":[{"_id":"ToHe"}],"publication_status":"published","type":"conference","quality_controlled":"1","date_published":"2014-05-31T00:00:00Z","month":"05","scopus_import":1,"title":"Probabilistic programming","_id":"1393","year":"2014","language":[{"iso":"eng"}],"article_processing_charge":"No","status":"public","ec_funded":1,"abstract":[{"lang":"eng","text":"Probabilistic programs are usual functional or imperative programs with two added constructs: (1) the ability to draw values at random from distributions, and (2) the ability to condition values of variables in a program via observations. Models from diverse application areas such as computer vision, coding theory, cryptographic protocols, biology and reliability analysis can be written as probabilistic programs. Probabilistic inference is the problem of computing an explicit representation of the probability distribution implicitly specified by a probabilistic program. Depending on the application, the desired output from inference may vary-we may want to estimate the expected value of some function f with respect to the distribution, or the mode of the distribution, or simply a set of samples drawn from the distribution. In this paper, we describe connections this research area called \\Probabilistic Programming&quot; has with programming languages and software engineering, and this includes language design, and the static and dynamic analysis of programs. We survey current state of the art and speculate on promising directions for future research."}],"oa_version":"Published Version","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa":1,"date_updated":"2021-01-12T06:50:22Z","project":[{"call_identifier":"FP7","_id":"25EE3708-B435-11E9-9278-68D0E5697425","name":"Quantitative Reactive Modeling","grant_number":"267989"},{"call_identifier":"FWF","_id":"25832EC2-B435-11E9-9278-68D0E5697425","name":"Rigorous Systems Engineering","grant_number":"S 11407_N23"}],"date_created":"2018-12-11T11:51:45Z","author":[{"full_name":"Gordon, Andrew","first_name":"Andrew","last_name":"Gordon"},{"orcid":"0000−0002−2985−7724","full_name":"Henzinger, Thomas A","first_name":"Thomas A","last_name":"Henzinger","id":"40876CD8-F248-11E8-B48F-1D18A9856A87"},{"first_name":"Aditya","last_name":"Nori","full_name":"Nori, Aditya"},{"first_name":"Sriram","last_name":"Rajamani","full_name":"Rajamani, Sriram"}]},{"page":"113-132","keyword":["Physical and Theoretical Chemistry"],"citation":{"short":"D.R. Baykusheva, P.M. Kraus, S.B. Zhang, N. Rohringer, H.J. Wörner, Faraday Discussions 171 (2014) 113–132.","ieee":"D. R. Baykusheva, P. M. Kraus, S. B. Zhang, N. Rohringer, and H. J. Wörner, “The sensitivities of high-harmonic generation and strong-field ionization to coupled electronic and nuclear dynamics,” <i>Faraday Discussions</i>, vol. 171. Royal Society of Chemistry, pp. 113–132, 2014.","ista":"Baykusheva DR, Kraus PM, Zhang SB, Rohringer N, Wörner HJ. 2014. The sensitivities of high-harmonic generation and strong-field ionization to coupled electronic and nuclear dynamics. Faraday Discussions. 171, 113–132.","chicago":"Baykusheva, Denitsa Rangelova, Peter M. Kraus, Song Bin Zhang, Nina Rohringer, and Hans Jakob Wörner. “The Sensitivities of High-Harmonic Generation and Strong-Field Ionization to Coupled Electronic and Nuclear Dynamics.” <i>Faraday Discussions</i>. Royal Society of Chemistry, 2014. <a href=\"https://doi.org/10.1039/c4fd00018h\">https://doi.org/10.1039/c4fd00018h</a>.","ama":"Baykusheva DR, Kraus PM, Zhang SB, Rohringer N, Wörner HJ. The sensitivities of high-harmonic generation and strong-field ionization to coupled electronic and nuclear dynamics. <i>Faraday Discussions</i>. 2014;171:113-132. doi:<a href=\"https://doi.org/10.1039/c4fd00018h\">10.1039/c4fd00018h</a>","apa":"Baykusheva, D. R., Kraus, P. M., Zhang, S. B., Rohringer, N., &#38; Wörner, H. J. (2014). The sensitivities of high-harmonic generation and strong-field ionization to coupled electronic and nuclear dynamics. <i>Faraday Discussions</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c4fd00018h\">https://doi.org/10.1039/c4fd00018h</a>","mla":"Baykusheva, Denitsa Rangelova, et al. “The Sensitivities of High-Harmonic Generation and Strong-Field Ionization to Coupled Electronic and Nuclear Dynamics.” <i>Faraday Discussions</i>, vol. 171, Royal Society of Chemistry, 2014, pp. 113–32, doi:<a href=\"https://doi.org/10.1039/c4fd00018h\">10.1039/c4fd00018h</a>."},"day":"14","doi":"10.1039/c4fd00018h","quality_controlled":"1","type":"journal_article","publication_status":"published","publisher":"Royal Society of Chemistry","publication":"Faraday Discussions","status":"public","article_type":"original","article_processing_charge":"No","language":[{"iso":"eng"}],"_id":"14018","year":"2014","intvolume":"       171","title":"The sensitivities of high-harmonic generation and strong-field ionization to coupled electronic and nuclear dynamics","scopus_import":"1","month":"04","extern":"1","date_published":"2014-04-14T00:00:00Z","author":[{"first_name":"Denitsa Rangelova","last_name":"Baykusheva","id":"71b4d059-2a03-11ee-914d-dfa3beed6530","full_name":"Baykusheva, Denitsa Rangelova"},{"first_name":"Peter M.","last_name":"Kraus","full_name":"Kraus, Peter M."},{"last_name":"Zhang","first_name":"Song Bin","full_name":"Zhang, Song Bin"},{"last_name":"Rohringer","first_name":"Nina","full_name":"Rohringer, Nina"},{"first_name":"Hans Jakob","last_name":"Wörner","full_name":"Wörner, Hans Jakob"}],"date_created":"2023-08-10T06:38:19Z","date_updated":"2023-08-22T08:58:12Z","publication_identifier":{"eissn":["1364-5498"],"issn":["1359-6640"]},"volume":171,"external_id":{"pmid":["25415558"]},"pmid":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa_version":"None","abstract":[{"text":"The sensitivities of high-harmonic generation (HHG) and strong-field ionization (SFI) to coupled electronic and nuclear dynamics are studied, using the nitric oxide (NO) molecule as an example. A coherent superposition of electronic and rotational states of NO is prepared by impulsive stimulated Raman scattering and probed by simultaneous detection of HHG and SFI yields. We observe a fourfold higher sensitivity of high-harmonic generation to electronic dynamics and attribute it to the presence of inelastic quantum paths connecting coherently related electronic states [Kraus et al., Phys. Rev. Lett.111, 243005 (2013)]. Whereas different harmonic orders display very different sensitivities to rotational or electronic dynamics, strong-field ionization is found to be most sensitive to electronic motion. We introduce a general theoretical formalism for high-harmonic generation from coupled nuclear-electronic wave packets. We show that the unequal sensitivities of different harmonic orders to electronic or rotational dynamics result from the angle dependence of the photorecombination matrix elements which encode several autoionizing and shape resonances in the photoionization continuum of NO. We further study the dependence of rotational and electronic coherences on the intensity of the excitation pulse and support the observations with calculations.","lang":"eng"}]},{"publication_status":"published","type":"journal_article","quality_controlled":"1","publisher":"AIP Publishing","publication":"The Journal of Chemical Physics","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"day":"14","citation":{"short":"K. Vasilatou, J.M. Michaud, D.R. Baykusheva, G. Grassi, F. Merkt, The Journal of Chemical Physics 141 (2014).","ieee":"K. Vasilatou, J. M. Michaud, D. R. Baykusheva, G. Grassi, and F. Merkt, “The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra,” <i>The Journal of Chemical Physics</i>, vol. 141, no. 6. AIP Publishing, 2014.","chicago":"Vasilatou, K., J. M. Michaud, Denitsa Rangelova Baykusheva, G. Grassi, and F. Merkt. “The Cyclopropene Radical Cation: Rovibrational Level Structure at Low Energies from High-Resolution Photoelectron Spectra.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2014. <a href=\"https://doi.org/10.1063/1.4890744\">https://doi.org/10.1063/1.4890744</a>.","ista":"Vasilatou K, Michaud JM, Baykusheva DR, Grassi G, Merkt F. 2014. The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra. The Journal of Chemical Physics. 141(6), 064317.","ama":"Vasilatou K, Michaud JM, Baykusheva DR, Grassi G, Merkt F. The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra. <i>The Journal of Chemical Physics</i>. 2014;141(6). doi:<a href=\"https://doi.org/10.1063/1.4890744\">10.1063/1.4890744</a>","apa":"Vasilatou, K., Michaud, J. M., Baykusheva, D. R., Grassi, G., &#38; Merkt, F. (2014). The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/1.4890744\">https://doi.org/10.1063/1.4890744</a>","mla":"Vasilatou, K., et al. “The Cyclopropene Radical Cation: Rovibrational Level Structure at Low Energies from High-Resolution Photoelectron Spectra.” <i>The Journal of Chemical Physics</i>, vol. 141, no. 6, 064317, AIP Publishing, 2014, doi:<a href=\"https://doi.org/10.1063/1.4890744\">10.1063/1.4890744</a>."},"article_number":"064317","doi":"10.1063/1.4890744","issue":"6","date_created":"2023-08-10T06:38:30Z","author":[{"full_name":"Vasilatou, K.","last_name":"Vasilatou","first_name":"K."},{"full_name":"Michaud, J. M.","first_name":"J. M.","last_name":"Michaud"},{"id":"71b4d059-2a03-11ee-914d-dfa3beed6530","first_name":"Denitsa Rangelova","last_name":"Baykusheva","full_name":"Baykusheva, Denitsa Rangelova"},{"last_name":"Grassi","first_name":"G.","full_name":"Grassi, G."},{"first_name":"F.","last_name":"Merkt","full_name":"Merkt, F."}],"publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"date_updated":"2023-08-22T09:01:31Z","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","pmid":1,"external_id":{"pmid":["25134581"]},"volume":141,"abstract":[{"lang":"eng","text":"The cyclopropene radical cation (c-C3H₄⁺) is an important but poorly characterized three-membered-ring hydrocarbon. We report on a measurement of the high-resolution photoelectron and photoionization spectra of cyclopropene and several deuterated isotopomers, from which we have determined the rovibrational energy level structure of the X⁺ (2)B2 ground electronic state of c-C3H₄⁺ at low energies for the first time. The synthesis of the partially deuterated isotopomers always resulted in mixtures of several isotopomers, differing in their number of D atoms and in the location of these atoms, so that the photoelectron spectra of deuterated samples are superpositions of the spectra of several isotopomers. The rotationally resolved spectra indicate a C(2v)-symmetric R0 structure for the ground electronic state of c-C3H₄⁺. Two vibrational modes of c-C3H₄⁺ are found to have vibrational wave numbers below 300 cm(-1), which is surprising for such a small cyclic hydrocarbon. The analysis of the isotopic shifts of the vibrational levels enabled the assignment of the lowest-frequency mode (fundamental wave number of ≈110 cm(-1) in c-C3H₄⁺) to the CH2 torsional mode (ν₈⁺, A2 symmetry) and of the second-lowest-frequency mode (≈210 cm(-1) in c-C3H₄⁺) to a mode combining a CH out-of-plane with a CH2 rocking motion (ν₁₅⁺, B2 symmetry). The potential energy along the CH2 torsional coordinate is flat near the equilibrium structure and leads to a pronounced anharmonicity."}],"oa_version":"None","status":"public","language":[{"iso":"eng"}],"article_processing_charge":"No","article_type":"original","intvolume":"       141","year":"2014","_id":"14019","date_published":"2014-08-14T00:00:00Z","month":"08","scopus_import":"1","extern":"1","title":"The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra"},{"keyword":["General Physics and Astronomy"],"issue":"2","doi":"10.1103/physrevlett.113.023001","article_number":"023001","day":"11","main_file_link":[{"open_access":"1","url":"https://arxiv.org/abs/1311.3923"}],"citation":{"mla":"Kraus, P. M., et al. “Two-Pulse Field-Free Orientation Reveals Anisotropy of Molecular Shape Resonance.” <i>Physical Review Letters</i>, vol. 113, no. 2, 023001, American Physical Society, 2014, doi:<a href=\"https://doi.org/10.1103/physrevlett.113.023001\">10.1103/physrevlett.113.023001</a>.","chicago":"Kraus, P. M., Denitsa Rangelova Baykusheva, and H. J. Wörner. “Two-Pulse Field-Free Orientation Reveals Anisotropy of Molecular Shape Resonance.” <i>Physical Review Letters</i>. American Physical Society, 2014. <a href=\"https://doi.org/10.1103/physrevlett.113.023001\">https://doi.org/10.1103/physrevlett.113.023001</a>.","ista":"Kraus PM, Baykusheva DR, Wörner HJ. 2014. Two-pulse field-free orientation reveals anisotropy of molecular shape resonance. Physical Review Letters. 113(2), 023001.","apa":"Kraus, P. M., Baykusheva, D. R., &#38; Wörner, H. J. (2014). Two-pulse field-free orientation reveals anisotropy of molecular shape resonance. <i>Physical Review Letters</i>. American Physical Society. <a href=\"https://doi.org/10.1103/physrevlett.113.023001\">https://doi.org/10.1103/physrevlett.113.023001</a>","ama":"Kraus PM, Baykusheva DR, Wörner HJ. Two-pulse field-free orientation reveals anisotropy of molecular shape resonance. <i>Physical Review Letters</i>. 2014;113(2). doi:<a href=\"https://doi.org/10.1103/physrevlett.113.023001\">10.1103/physrevlett.113.023001</a>","short":"P.M. Kraus, D.R. Baykusheva, H.J. Wörner, Physical Review Letters 113 (2014).","ieee":"P. M. Kraus, D. R. Baykusheva, and H. J. Wörner, “Two-pulse field-free orientation reveals anisotropy of molecular shape resonance,” <i>Physical Review Letters</i>, vol. 113, no. 2. American Physical Society, 2014."},"quality_controlled":"1","publication_status":"published","type":"journal_article","publication":"Physical Review Letters","publisher":"American Physical Society","article_processing_charge":"No","article_type":"original","language":[{"iso":"eng"}],"status":"public","scopus_import":"1","extern":"1","month":"07","title":"Two-pulse field-free orientation reveals anisotropy of molecular shape resonance","date_published":"2014-07-11T00:00:00Z","year":"2014","_id":"14020","intvolume":"       113","date_updated":"2023-08-22T09:02:56Z","publication_identifier":{"issn":["0031-9007"],"eissn":["1079-7114"]},"date_created":"2023-08-10T06:38:38Z","author":[{"full_name":"Kraus, P. M.","first_name":"P. M.","last_name":"Kraus"},{"full_name":"Baykusheva, Denitsa Rangelova","id":"71b4d059-2a03-11ee-914d-dfa3beed6530","first_name":"Denitsa Rangelova","last_name":"Baykusheva"},{"first_name":"H. J.","last_name":"Wörner","full_name":"Wörner, H. J."}],"oa_version":"Preprint","arxiv":1,"abstract":[{"lang":"eng","text":"We report the observation of macroscopic field-free orientation, i.e., more than 73% of CO molecules pointing in the same direction. This is achieved through an all-optical scheme operating at high particle densities (>10(17)  cm(-3)) that combines one-color (ω) and two-color (ω+2ω) nonresonant femtosecond laser pulses. We show that the achieved orientation solely relies on the hyperpolarizability interaction as opposed to an ionization-depletion mechanism, thus, opening a wide range of applications. The achieved strong orientation enables us to reveal the molecular-frame anisotropies of the photorecombination amplitudes and phases caused by a shape resonance. The resonance appears as a local maximum in the even-harmonic emission around 28 eV. In contrast, the odd-harmonic emission is suppressed in this spectral region through the combined effects of an asymmetric photorecombination phase and a subcycle Stark effect, generic for polar molecules, that we experimentally identify."}],"volume":113,"oa":1,"pmid":1,"external_id":{"pmid":["25062172"],"arxiv":["1311.3923"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87"},{"language":[{"iso":"eng"}],"article_processing_charge":"No","article_type":"original","status":"public","date_published":"2014-06-10T00:00:00Z","scopus_import":"1","extern":"1","month":"06","title":"Two-pulse orientation dynamics and high-harmonic spectroscopy of strongly-oriented molecules","intvolume":"        47","_id":"14021","year":"2014","publication_identifier":{"eissn":["1361-6455"],"issn":["0953-4075"]},"date_updated":"2023-08-22T09:04:30Z","date_created":"2023-08-10T06:38:48Z","author":[{"last_name":"Kraus","first_name":"P M","full_name":"Kraus, P M"},{"full_name":"Baykusheva, Denitsa Rangelova","id":"71b4d059-2a03-11ee-914d-dfa3beed6530","last_name":"Baykusheva","first_name":"Denitsa Rangelova"},{"first_name":"H J","last_name":"Wörner","full_name":"Wörner, H J"}],"abstract":[{"text":"We present the detailed analysis of a new two-pulse orientation scheme that achieves macroscopic field-free orientation at the high particle densities required for attosecond and high-harmonic spectroscopies (Kraus et al 2013 arXiv:1311.3923). Carbon monoxide molecules are oriented by combining one-colour and delayed two-colour non-resonant femtosecond laser pulses. High-harmonic generation is used to probe the oriented wave-packet dynamics and reveals that a very high degree of orientation (Nup/Ntotal = 0.73–0.82) is achieved. We further extend this approach to orienting carbonyl sulphide molecules. We show that the present two-pulse scheme selectively enhances orientation created by the hyperpolarizability interaction whereas the ionization-depletion mechanism plays no role. We further control and optimize orientation through the delay between the one- and two-colour pump pulses. Finally, we demonstrate a complementary encoding of electronic-structure features, such as shape resonances, in the even- and odd-harmonic spectrum. The achieved progress makes two-pulse field-free orientation an attractive tool for a broad class of time-resolved measurements.","lang":"eng"}],"arxiv":1,"oa_version":"Preprint","external_id":{"arxiv":["1311.3923"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","volume":47,"oa":1,"keyword":["Condensed Matter Physics","Atomic and Molecular Physics","and Optics"],"article_number":"124030","issue":"12","doi":"10.1088/0953-4075/47/12/124030","day":"10","citation":{"mla":"Kraus, P. M., et al. “Two-Pulse Orientation Dynamics and High-Harmonic Spectroscopy of Strongly-Oriented Molecules.” <i>Journal of Physics B: Atomic, Molecular and Optical Physics</i>, vol. 47, no. 12, 124030, IOP Publishing, 2014, doi:<a href=\"https://doi.org/10.1088/0953-4075/47/12/124030\">10.1088/0953-4075/47/12/124030</a>.","chicago":"Kraus, P M, Denitsa Rangelova Baykusheva, and H J Wörner. “Two-Pulse Orientation Dynamics and High-Harmonic Spectroscopy of Strongly-Oriented Molecules.” <i>Journal of Physics B: Atomic, Molecular and Optical Physics</i>. IOP Publishing, 2014. <a href=\"https://doi.org/10.1088/0953-4075/47/12/124030\">https://doi.org/10.1088/0953-4075/47/12/124030</a>.","ista":"Kraus PM, Baykusheva DR, Wörner HJ. 2014. Two-pulse orientation dynamics and high-harmonic spectroscopy of strongly-oriented molecules. Journal of Physics B: Atomic, Molecular and Optical Physics. 47(12), 124030.","ama":"Kraus PM, Baykusheva DR, Wörner HJ. Two-pulse orientation dynamics and high-harmonic spectroscopy of strongly-oriented molecules. <i>Journal of Physics B: Atomic, Molecular and Optical Physics</i>. 2014;47(12). doi:<a href=\"https://doi.org/10.1088/0953-4075/47/12/124030\">10.1088/0953-4075/47/12/124030</a>","apa":"Kraus, P. M., Baykusheva, D. R., &#38; Wörner, H. J. (2014). Two-pulse orientation dynamics and high-harmonic spectroscopy of strongly-oriented molecules. <i>Journal of Physics B: Atomic, Molecular and Optical Physics</i>. IOP Publishing. <a href=\"https://doi.org/10.1088/0953-4075/47/12/124030\">https://doi.org/10.1088/0953-4075/47/12/124030</a>","short":"P.M. Kraus, D.R. Baykusheva, H.J. Wörner, Journal of Physics B: Atomic, Molecular and Optical Physics 47 (2014).","ieee":"P. M. Kraus, D. R. Baykusheva, and H. J. Wörner, “Two-pulse orientation dynamics and high-harmonic spectroscopy of strongly-oriented molecules,” <i>Journal of Physics B: Atomic, Molecular and Optical Physics</i>, vol. 47, no. 12. IOP Publishing, 2014."},"main_file_link":[{"url":"https://arxiv.org/abs/1311.3923","open_access":"1"}],"publication_status":"published","type":"journal_article","quality_controlled":"1","publication":"Journal of Physics B: Atomic, Molecular and Optical Physics","publisher":"IOP Publishing"},{"page":"91","file_date_updated":"2026-03-09T14:53:14Z","day":"01","publist_id":"5804","citation":{"ama":"Behrndt M. Forces driving epithelial spreading in zebrafish epiboly. 2014.","apa":"Behrndt, M. (2014). <i>Forces driving epithelial spreading in zebrafish epiboly</i>. IST Austria.","ista":"Behrndt M. 2014. Forces driving epithelial spreading in zebrafish epiboly. IST Austria.","chicago":"Behrndt, Martin. “Forces Driving Epithelial Spreading in Zebrafish Epiboly.” IST Austria, 2014.","mla":"Behrndt, Martin. <i>Forces Driving Epithelial Spreading in Zebrafish Epiboly</i>. IST Austria, 2014.","ieee":"M. Behrndt, “Forces driving epithelial spreading in zebrafish epiboly,” IST Austria, 2014.","short":"M. Behrndt, Forces Driving Epithelial Spreading in Zebrafish Epiboly, IST Austria, 2014."},"supervisor":[{"orcid":"0000-0002-0912-4566","full_name":"Heisenberg, Carl-Philipp J","first_name":"Carl-Philipp J","last_name":"Heisenberg","id":"39427864-F248-11E8-B48F-1D18A9856A87"}],"acknowledged_ssus":[{"_id":"SSU"}],"publication_status":"published","type":"dissertation","department":[{"_id":"CaHe"}],"corr_author":"1","alternative_title":["IST Austria Thesis"],"file":[{"file_id":"21421","content_type":"application/pdf","file_size":24842978,"relation":"main_file","date_created":"2026-03-09T14:53:14Z","file_name":"2014 Behrnd final.pdf","date_updated":"2026-03-09T14:53:14Z","creator":"cchlebak","access_level":"closed","checksum":"67df5501b1b5b313c3bf9a360d713693"}],"publisher":"IST Austria","related_material":{"record":[{"relation":"part_of_dissertation","status":"public","id":"2282"},{"relation":"part_of_dissertation","id":"2950","status":"public"},{"id":"3373","status":"public","relation":"part_of_dissertation"}]},"has_accepted_license":"1","OA_place":"repository","ddc":["590"],"status":"public","language":[{"iso":"eng"}],"article_processing_charge":"No","degree_awarded":"PhD","_id":"1403","year":"2014","date_published":"2014-08-01T00:00:00Z","month":"08","title":"Forces driving epithelial spreading in zebrafish epiboly","date_created":"2018-12-11T11:51:49Z","author":[{"full_name":"Behrndt, Martin","first_name":"Martin","last_name":"Behrndt","id":"3ECECA3A-F248-11E8-B48F-1D18A9856A87"}],"date_updated":"2026-03-09T14:56:18Z","user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","abstract":[{"text":"A variety of developmental and disease related processes depend on epithelial cell sheet spreading. In order to gain insight into the biophysical mechanism(s) underlying the tissue morphogenesis we studied the spreading of an epithelium during the early development of the zebrafish embryo. In zebrafish epiboly the enveloping cell layer (EVL), a simple squamous epithelium, spreads over the yolk cell to completely engulf it at the end of gastrulation. Previous studies have proposed that an actomyosin ring forming within the yolk syncytial layer (YSL) acts as purse string that through constriction along its circumference pulls on the margin of the EVL. Direct biophysical evidence for this hypothesis has however been missing. The aim of the thesis was to understand how the actomyosin ring may generate pulling forces onto the EVL and what cellular mechanism(s) may facilitate the spreading of the epithelium. Using laser ablation to measure cortical tension within the actomyosin ring we found an anisotropic tension distribution, which was highest along the circumference of the ring. However the low degree of anisotropy was incompatible with the actomyosin ring functioning as a purse string only. Additionally, we observed retrograde cortical flow from vegetal parts of the ring into the EVL margin. Interpreting the experimental data using a theoretical distribution that models  the tissues as active viscous gels led us to proposen that the actomyosin ring has a twofold contribution to EVL epiboly. It not only acts as a purse string through constriction along its circumference, but in addition constriction along the width of the ring generates pulling forces through friction-resisted cortical flow. Moreover, when rendering the purse string mechanism unproductive EVL epiboly proceeded normally indicating that the flow-friction mechanism is sufficient to drive the process. Aiming to understand what cellular mechanism(s) may facilitate the spreading of the epithelium we found that tension-oriented EVL cell divisions limit tissue anisotropy by releasing tension along the division axis and promote epithelial spreading. Notably, EVL cells undergo ectopic cell fusion in conditions in which oriented-cell division is impaired or the epithelium is mechanically challenged. Taken together our study of EVL epiboly suggests a novel mechanism of force generation for actomyosin rings through friction-resisted cortical flow and highlights the importance of tension-oriented cell divisions in epithelial morphogenesis.","lang":"eng"}],"oa_version":"None"},{"doi":"10.1002/ange.201405991","issue":"47","citation":{"ieee":"E. Stahl, T. Martin, F. M. Praetorius, and H. Dietz, “Facile and scalable preparation of pure and dense DNA origami solutions,” <i>Angewandte Chemie International Edition</i>, vol. 126, no. 47. Wiley, pp. 12949–12954, 2014.","short":"E. Stahl, T. Martin, F.M. Praetorius, H. Dietz, Angewandte Chemie International Edition 126 (2014) 12949–12954.","apa":"Stahl, E., Martin, T., Praetorius, F. M., &#38; Dietz, H. (2014). Facile and scalable preparation of pure and dense DNA origami solutions. <i>Angewandte Chemie International Edition</i>. Wiley. <a href=\"https://doi.org/10.1002/ange.201405991\">https://doi.org/10.1002/ange.201405991</a>","ama":"Stahl E, Martin T, Praetorius FM, Dietz H. Facile and scalable preparation of pure and dense DNA origami solutions. <i>Angewandte Chemie International Edition</i>. 2014;126(47):12949-12954. doi:<a href=\"https://doi.org/10.1002/ange.201405991\">10.1002/ange.201405991</a>","ista":"Stahl E, Martin T, Praetorius FM, Dietz H. 2014. Facile and scalable preparation of pure and dense DNA origami solutions. Angewandte Chemie International Edition. 126(47), 12949–12954.","chicago":"Stahl, Evi, Thomas Martin, Florian M Praetorius, and Hendrik Dietz. “Facile and Scalable Preparation of Pure and Dense DNA Origami Solutions.” <i>Angewandte Chemie International Edition</i>. Wiley, 2014. <a href=\"https://doi.org/10.1002/ange.201405991\">https://doi.org/10.1002/ange.201405991</a>.","mla":"Stahl, Evi, et al. “Facile and Scalable Preparation of Pure and Dense DNA Origami Solutions.” <i>Angewandte Chemie International Edition</i>, vol. 126, no. 47, Wiley, 2014, pp. 12949–54, doi:<a href=\"https://doi.org/10.1002/ange.201405991\">10.1002/ange.201405991</a>."},"main_file_link":[{"open_access":"1","url":"https://doi.org/10.1002/ange.201405991"}],"day":"17","page":"12949-12954","publication":"Angewandte Chemie International Edition","publisher":"Wiley","type":"journal_article","publication_status":"published","quality_controlled":"1","date_published":"2014-11-17T00:00:00Z","title":"Facile and scalable preparation of pure and dense DNA origami solutions","extern":"1","scopus_import":"1","month":"11","intvolume":"       126","year":"2014","_id":"14301","language":[{"iso":"eng"}],"article_type":"original","article_processing_charge":"No","status":"public","abstract":[{"lang":"eng","text":"DNA has become a prime material for assembling complex three-dimensional objects that promise utility in various areas of application. However, achieving user-defined goals with DNA objects has been hampered by the difficulty to prepare them at arbitrary concentrations and in user-defined solution conditions. Here, we describe a method that solves this problem. The method is based on poly(ethylene glycol)-induced depletion of species with high molecular weight. We demonstrate that our method is applicable to a wide spectrum of DNA shapes and that it achieves excellent recovery yields of target objects up to 97 %, while providing efficient separation from non-integrated DNA strands. DNA objects may be prepared at concentrations up to the limit of solubility, including the possibility for bringing DNA objects into a solid phase. Due to the fidelity and simplicity of our method we anticipate that it will help to catalyze the development of new types of applications that use self-assembled DNA objects."}],"oa_version":"Published Version","pmid":1,"external_id":{"pmid":["25346175"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","volume":126,"oa":1,"publication_identifier":{"eissn":["1521-3773"],"issn":["1433-7851"]},"date_updated":"2023-11-07T12:14:30Z","author":[{"first_name":"Evi","last_name":"Stahl","full_name":"Stahl, Evi"},{"last_name":"Martin","first_name":"Thomas","full_name":"Martin, Thomas"},{"id":"dfec9381-4341-11ee-8fd8-faa02bba7d62","last_name":"Praetorius","first_name":"Florian M","full_name":"Praetorius, Florian M"},{"last_name":"Dietz","first_name":"Hendrik","full_name":"Dietz, Hendrik"}],"date_created":"2023-09-06T12:51:14Z"},{"intvolume":"        82","_id":"1791","year":"2014","citation":{"ieee":"S. Baek <i>et al.</i>, “Off-target effect of doublecortin family shRNA on neuronal migration associated with endogenous MicroRNA dysregulation,” <i>Neuron</i>, vol. 82, no. 6. Elsevier, pp. 1255–1262, 2014.","short":"S. Baek, G. Kerjan, S. Bielas, J. Lee, A. Fenstermaker, G. Novarino, J. Gleeson, Neuron 82 (2014) 1255–1262.","ama":"Baek S, Kerjan G, Bielas S, et al. Off-target effect of doublecortin family shRNA on neuronal migration associated with endogenous MicroRNA dysregulation. <i>Neuron</i>. 2014;82(6):1255-1262. doi:<a href=\"https://doi.org/10.1016/j.neuron.2014.04.036\">10.1016/j.neuron.2014.04.036</a>","apa":"Baek, S., Kerjan, G., Bielas, S., Lee, J., Fenstermaker, A., Novarino, G., &#38; Gleeson, J. (2014). Off-target effect of doublecortin family shRNA on neuronal migration associated with endogenous MicroRNA dysregulation. <i>Neuron</i>. Elsevier. <a href=\"https://doi.org/10.1016/j.neuron.2014.04.036\">https://doi.org/10.1016/j.neuron.2014.04.036</a>","ista":"Baek S, Kerjan G, Bielas S, Lee J, Fenstermaker A, Novarino G, Gleeson J. 2014. Off-target effect of doublecortin family shRNA on neuronal migration associated with endogenous MicroRNA dysregulation. Neuron. 82(6), 1255–1262.","chicago":"Baek, Seungtae, Géraldine Kerjan, Stephanie Bielas, Jieun Lee, Ali Fenstermaker, Gaia Novarino, and Joseph Gleeson. “Off-Target Effect of Doublecortin Family ShRNA on Neuronal Migration Associated with Endogenous MicroRNA Dysregulation.” <i>Neuron</i>. Elsevier, 2014. <a href=\"https://doi.org/10.1016/j.neuron.2014.04.036\">https://doi.org/10.1016/j.neuron.2014.04.036</a>.","mla":"Baek, Seungtae, et al. “Off-Target Effect of Doublecortin Family ShRNA on Neuronal Migration Associated with Endogenous MicroRNA Dysregulation.” <i>Neuron</i>, vol. 82, no. 6, Elsevier, 2014, pp. 1255–62, doi:<a href=\"https://doi.org/10.1016/j.neuron.2014.04.036\">10.1016/j.neuron.2014.04.036</a>."},"publist_id":"5322","day":"18","date_published":"2014-06-18T00:00:00Z","title":"Off-target effect of doublecortin family shRNA on neuronal migration associated with endogenous MicroRNA dysregulation","acknowledgement":"This work was supported by the National Institutes of Health R01NS41537. G.K. was supported by an EMBO Long Term Fellowship, S.L.B. by the A.P. Giannini Fellowship, and A.G.F. by the Brain Behavior Research Foundation","extern":1,"doi":"10.1016/j.neuron.2014.04.036","month":"06","issue":"6","page":"1255 - 1262","status":"public","publisher":"Elsevier","volume":82,"abstract":[{"lang":"eng","text":"Acute gene inactivation using short hairpin RNA (shRNA, knockdown) in developing brain is a powerful technique to study genetic function; however, discrepancies between knockdown and knockout murine phenotypes have left unanswered questions. For example, doublecortin (Dcx) knockdown but not knockout shows a neocortical neuronal migration phenotype. Here we report that in utero electroporation of shRNA, but not siRNA or miRNA, to Dcx demonstrates a migration phenotype in Dcx knockouts akin to the effect in wild-type mice, suggestingshRNA-mediated off-target toxicity. This effect wasnot limited to Dcx, as it was observed in Dclk1 knockouts, as well as with a fraction of scrambled shRNAs, suggesting a sequence-dependent but not sequence-specific effect. Profiling RNAs from electroporated cells showed a defect in endogenous let7 miRNA levels, and disruption of let7 or Dicer recapitulated the migration defect. The results suggest that shRNA-mediated knockdown can produce untoward migration effects by altering endogenous miRNA pathways."}],"publication":"Neuron","type":"journal_article","publication_status":"published","author":[{"full_name":"Baek, SeungTae","first_name":"Seungtae","last_name":"Baek"},{"full_name":"Kerjan, Géraldine","last_name":"Kerjan","first_name":"Géraldine"},{"first_name":"Stephanie","last_name":"Bielas","full_name":"Bielas, Stephanie L"},{"first_name":"Jieun","last_name":"Lee","full_name":"Lee, Jieun"},{"last_name":"Fenstermaker","first_name":"Ali","full_name":"Fenstermaker, Ali G"},{"id":"3E57A680-F248-11E8-B48F-1D18A9856A87","first_name":"Gaia","last_name":"Novarino","orcid":"0000-0002-7673-7178","full_name":"Gaia Novarino"},{"full_name":"Gleeson, Joseph G","first_name":"Joseph","last_name":"Gleeson"}],"quality_controlled":0,"date_created":"2018-12-11T11:54:01Z","date_updated":"2021-01-12T06:53:13Z"},{"publication_status":"published","type":"journal_article","quality_controlled":"1","publisher":"American Chemical Society","publication":"The Journal of Physical Chemistry C","page":"1988-1995","day":"29","citation":{"mla":"Balducci, Gabriele, et al. “Computational Study of Amino Mediated Molecular Interaction Evidenced in N 1s NEXAFS: 1,4-Diaminobenzene on Au (111).” <i>The Journal of Physical Chemistry C</i>, vol. 119, no. 4, American Chemical Society, 2014, pp. 1988–95, doi:<a href=\"https://doi.org/10.1021/jp512146t\">10.1021/jp512146t</a>.","ista":"Balducci G, Romeo M, Stener M, Fronzoni G, Cvetko D, Cossaro A, Dell’Angela M, Kladnik G, Venkataraman L, Morgante A. 2014. Computational study of amino mediated molecular interaction evidenced in N 1s NEXAFS: 1,4-diaminobenzene on Au (111). The Journal of Physical Chemistry C. 119(4), 1988–1995.","chicago":"Balducci, Gabriele, Michele Romeo, Mauro Stener, Giovanna Fronzoni, Dean Cvetko, Albano Cossaro, Martina Dell’Angela, Gregor Kladnik, Latha Venkataraman, and Alberto Morgante. “Computational Study of Amino Mediated Molecular Interaction Evidenced in N 1s NEXAFS: 1,4-Diaminobenzene on Au (111).” <i>The Journal of Physical Chemistry C</i>. American Chemical Society, 2014. <a href=\"https://doi.org/10.1021/jp512146t\">https://doi.org/10.1021/jp512146t</a>.","apa":"Balducci, G., Romeo, M., Stener, M., Fronzoni, G., Cvetko, D., Cossaro, A., … Morgante, A. (2014). Computational study of amino mediated molecular interaction evidenced in N 1s NEXAFS: 1,4-diaminobenzene on Au (111). <i>The Journal of Physical Chemistry C</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/jp512146t\">https://doi.org/10.1021/jp512146t</a>","ama":"Balducci G, Romeo M, Stener M, et al. Computational study of amino mediated molecular interaction evidenced in N 1s NEXAFS: 1,4-diaminobenzene on Au (111). <i>The Journal of Physical Chemistry C</i>. 2014;119(4):1988-1995. doi:<a href=\"https://doi.org/10.1021/jp512146t\">10.1021/jp512146t</a>","short":"G. Balducci, M. Romeo, M. Stener, G. Fronzoni, D. Cvetko, A. Cossaro, M. Dell’Angela, G. Kladnik, L. Venkataraman, A. Morgante, The Journal of Physical Chemistry C 119 (2014) 1988–1995.","ieee":"G. Balducci <i>et al.</i>, “Computational study of amino mediated molecular interaction evidenced in N 1s NEXAFS: 1,4-diaminobenzene on Au (111),” <i>The Journal of Physical Chemistry C</i>, vol. 119, no. 4. American Chemical Society, pp. 1988–1995, 2014."},"issue":"4","doi":"10.1021/jp512146t","date_created":"2024-09-09T10:56:21Z","author":[{"last_name":"Balducci","first_name":"Gabriele","full_name":"Balducci, Gabriele"},{"full_name":"Romeo, Michele","last_name":"Romeo","first_name":"Michele"},{"full_name":"Stener, Mauro","last_name":"Stener","first_name":"Mauro"},{"last_name":"Fronzoni","first_name":"Giovanna","full_name":"Fronzoni, Giovanna"},{"last_name":"Cvetko","first_name":"Dean","full_name":"Cvetko, Dean"},{"full_name":"Cossaro, Albano","last_name":"Cossaro","first_name":"Albano"},{"first_name":"Martina","last_name":"Dell’Angela","full_name":"Dell’Angela, Martina"},{"last_name":"Kladnik","first_name":"Gregor","full_name":"Kladnik, Gregor"},{"orcid":"0000-0002-6957-6089","full_name":"Venkataraman, Latha","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","first_name":"Latha","last_name":"Venkataraman"},{"first_name":"Alberto","last_name":"Morgante","full_name":"Morgante, Alberto"}],"publication_identifier":{"issn":["1932-7447"],"eissn":["1932-7455"]},"date_updated":"2025-01-02T13:40:42Z","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","OA_type":"closed access","volume":119,"abstract":[{"lang":"eng","text":"Primary amines can interact with neighbor molecules or with a metal substrate via weak bonds involving the electron lone pair of their amino functional group. Near edge X-ray absorption spectra (NEXAFS) on the N 1s edge show that the structure of the empty molecular orbitals localized on the nitrogen atom is very sensitive to these interactions. Here we investigate the origin of these changes by means of theoretical calculations. NEXAFS spectra are simulated for the 1,4-benzenediamine (BDA) molecule in its free, crystalline, and monolayer on Au(111) forms. We identify the electronic states which are affected by these amino-based interactions. In the case of the molecular layer grown on the gold substrate, we show how the results of the calculations can be used to identify intermolecular interactions influencing adsorption geometries in molecular monolayers."}],"oa_version":"None","status":"public","language":[{"iso":"eng"}],"article_processing_charge":"No","article_type":"original","intvolume":"       119","year":"2014","_id":"17977","date_published":"2014-12-29T00:00:00Z","extern":"1","scopus_import":"1","month":"12","title":"Computational study of amino mediated molecular interaction evidenced in N 1s NEXAFS: 1,4-diaminobenzene on Au (111)"},{"quality_controlled":"1","publication_status":"published","type":"journal_article","publication":"Chemical Science","publisher":"Royal Society of Chemistry","page":"4419-4423","doi":"10.1039/c4sc01584c","issue":"11","day":"31","citation":{"ieee":"A. Batra <i>et al.</i>, “Probing the mechanism for graphene nanoribbon formation on gold surfaces through X-ray spectroscopy,” <i>Chemical Science</i>, vol. 5, no. 11. Royal Society of Chemistry, pp. 4419–4423, 2014.","short":"A. Batra, D. Cvetko, G. Kladnik, O. Adak, C. Cardoso, A. Ferretti, D. Prezzi, E. Molinari, A. Morgante, L. Venkataraman, Chemical Science 5 (2014) 4419–4423.","ama":"Batra A, Cvetko D, Kladnik G, et al. Probing the mechanism for graphene nanoribbon formation on gold surfaces through X-ray spectroscopy. <i>Chemical Science</i>. 2014;5(11):4419-4423. doi:<a href=\"https://doi.org/10.1039/c4sc01584c\">10.1039/c4sc01584c</a>","apa":"Batra, A., Cvetko, D., Kladnik, G., Adak, O., Cardoso, C., Ferretti, A., … Venkataraman, L. (2014). Probing the mechanism for graphene nanoribbon formation on gold surfaces through X-ray spectroscopy. <i>Chemical Science</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c4sc01584c\">https://doi.org/10.1039/c4sc01584c</a>","chicago":"Batra, Arunabh, Dean Cvetko, Gregor Kladnik, Olgun Adak, Claudia Cardoso, Andrea Ferretti, Deborah Prezzi, Elisa Molinari, Alberto Morgante, and Latha Venkataraman. “Probing the Mechanism for Graphene Nanoribbon Formation on Gold Surfaces through X-Ray Spectroscopy.” <i>Chemical Science</i>. Royal Society of Chemistry, 2014. <a href=\"https://doi.org/10.1039/c4sc01584c\">https://doi.org/10.1039/c4sc01584c</a>.","ista":"Batra A, Cvetko D, Kladnik G, Adak O, Cardoso C, Ferretti A, Prezzi D, Molinari E, Morgante A, Venkataraman L. 2014. Probing the mechanism for graphene nanoribbon formation on gold surfaces through X-ray spectroscopy. Chemical Science. 5(11), 4419–4423.","mla":"Batra, Arunabh, et al. “Probing the Mechanism for Graphene Nanoribbon Formation on Gold Surfaces through X-Ray Spectroscopy.” <i>Chemical Science</i>, vol. 5, no. 11, Royal Society of Chemistry, 2014, pp. 4419–23, doi:<a href=\"https://doi.org/10.1039/c4sc01584c\">10.1039/c4sc01584c</a>."},"date_updated":"2025-01-02T13:44:36Z","publication_identifier":{"eissn":["2041-6539"],"issn":["2041-6520"]},"date_created":"2024-09-09T10:57:04Z","author":[{"full_name":"Batra, Arunabh","last_name":"Batra","first_name":"Arunabh"},{"full_name":"Cvetko, Dean","last_name":"Cvetko","first_name":"Dean"},{"last_name":"Kladnik","first_name":"Gregor","full_name":"Kladnik, Gregor"},{"full_name":"Adak, Olgun","first_name":"Olgun","last_name":"Adak"},{"full_name":"Cardoso, Claudia","last_name":"Cardoso","first_name":"Claudia"},{"full_name":"Ferretti, Andrea","first_name":"Andrea","last_name":"Ferretti"},{"last_name":"Prezzi","first_name":"Deborah","full_name":"Prezzi, Deborah"},{"first_name":"Elisa","last_name":"Molinari","full_name":"Molinari, Elisa"},{"full_name":"Morgante, Alberto","first_name":"Alberto","last_name":"Morgante"},{"full_name":"Venkataraman, Latha","orcid":"0000-0002-6957-6089","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","last_name":"Venkataraman","first_name":"Latha"}],"oa_version":"None","abstract":[{"lang":"eng","text":"We studied the formation of graphene nanoribbons (GNRs) via the self-assembly of 10,10′-dibromo-9,9′-bianthryl precursor molecules on gold surfaces with different synchrotron spectroscopies. Through X-ray photoemission spectroscopy core-level shifts, we followed each step of the synthetic process, and could show that the Br–C bonds of the precursors cleave at temperatures as low as 100 °C on both Au(111) and Au(110). We established that the resulting radicals bind to Au, forming Au–C and Au–Br bonds. We show that the polymerization of the precursors follows Br desorption from Au, suggesting that the presence of halogens is the limiting factor in this step. Finally, with angle-resolved ultraviolet photoemission spectroscopy and density functional theory we show that the GNR/Au interaction results in an upshift of the Shockley surface state of Au(111) by ∼0.14 eV, together with an increased electron effective mass."}],"volume":5,"OA_type":"closed access","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_processing_charge":"No","article_type":"original","language":[{"iso":"eng"}],"status":"public","scopus_import":"1","extern":"1","month":"07","title":"Probing the mechanism for graphene nanoribbon formation on gold surfaces through X-ray spectroscopy","date_published":"2014-07-31T00:00:00Z","_id":"17978","year":"2014","intvolume":"         5"},{"page":"5365-5370","doi":"10.1021/nl5025062","issue":"9","citation":{"ieee":"Z.-F. Liu <i>et al.</i>, “Control of single-molecule junction conductance of porphyrins via a transition-metal center,” <i>Nano Letters</i>, vol. 14, no. 9. American Chemical Society, pp. 5365–5370, 2014.","short":"Z.-F. Liu, S. Wei, H. Yoon, O. Adak, I. Ponce, Y. Jiang, W.-D. Jang, L.M. Campos, L. Venkataraman, J.B. Neaton, Nano Letters 14 (2014) 5365–5370.","ama":"Liu Z-F, Wei S, Yoon H, et al. Control of single-molecule junction conductance of porphyrins via a transition-metal center. <i>Nano Letters</i>. 2014;14(9):5365-5370. doi:<a href=\"https://doi.org/10.1021/nl5025062\">10.1021/nl5025062</a>","apa":"Liu, Z.-F., Wei, S., Yoon, H., Adak, O., Ponce, I., Jiang, Y., … Neaton, J. B. (2014). Control of single-molecule junction conductance of porphyrins via a transition-metal center. <i>Nano Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/nl5025062\">https://doi.org/10.1021/nl5025062</a>","chicago":"Liu, Zhen-Fei, Sujun Wei, Hongsik Yoon, Olgun Adak, Ingrid Ponce, Yivan Jiang, Woo-Dong Jang, Luis M. Campos, Latha Venkataraman, and Jeffrey B. Neaton. “Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center.” <i>Nano Letters</i>. American Chemical Society, 2014. <a href=\"https://doi.org/10.1021/nl5025062\">https://doi.org/10.1021/nl5025062</a>.","ista":"Liu Z-F, Wei S, Yoon H, Adak O, Ponce I, Jiang Y, Jang W-D, Campos LM, Venkataraman L, Neaton JB. 2014. Control of single-molecule junction conductance of porphyrins via a transition-metal center. Nano Letters. 14(9), 5365–5370.","mla":"Liu, Zhen-Fei, et al. “Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center.” <i>Nano Letters</i>, vol. 14, no. 9, American Chemical Society, 2014, pp. 5365–70, doi:<a href=\"https://doi.org/10.1021/nl5025062\">10.1021/nl5025062</a>."},"day":"11","quality_controlled":"1","type":"journal_article","publication_status":"published","publication":"Nano Letters","publisher":"American Chemical Society","article_type":"letter_note","article_processing_charge":"No","language":[{"iso":"eng"}],"status":"public","title":"Control of single-molecule junction conductance of porphyrins via a transition-metal center","extern":"1","scopus_import":"1","month":"08","date_published":"2014-08-11T00:00:00Z","_id":"17979","year":"2014","intvolume":"        14","date_updated":"2025-01-02T13:46:59Z","publication_identifier":{"eissn":["1530-6992"],"issn":["1530-6984"]},"author":[{"first_name":"Zhen-Fei","last_name":"Liu","full_name":"Liu, Zhen-Fei"},{"first_name":"Sujun","last_name":"Wei","full_name":"Wei, Sujun"},{"last_name":"Yoon","first_name":"Hongsik","full_name":"Yoon, Hongsik"},{"last_name":"Adak","first_name":"Olgun","full_name":"Adak, Olgun"},{"full_name":"Ponce, Ingrid","last_name":"Ponce","first_name":"Ingrid"},{"full_name":"Jiang, Yivan","last_name":"Jiang","first_name":"Yivan"},{"first_name":"Woo-Dong","last_name":"Jang","full_name":"Jang, Woo-Dong"},{"last_name":"Campos","first_name":"Luis M.","full_name":"Campos, Luis M."},{"full_name":"Venkataraman, Latha","orcid":"0000-0002-6957-6089","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","last_name":"Venkataraman","first_name":"Latha"},{"last_name":"Neaton","first_name":"Jeffrey B.","full_name":"Neaton, Jeffrey B."}],"date_created":"2024-09-09T10:57:42Z","oa_version":"None","abstract":[{"text":"Using scanning tunneling microscope break-junction experiments and a new first-principles approach to conductance calculations, we report and explain low-bias charge transport behavior of four types of metal–porphyrin–gold molecular junctions. A nonequilibrium Green’s function approach based on self-energy corrected density functional theory and optimally tuned range-separated hybrid functionals is developed and used to understand experimental trends quantitatively. Importantly, due to the localized d states of the porphyrin molecules, hybrid functionals are essential for explaining measurements; standard semilocal functionals yield qualitatively incorrect results. Comparing directly with experiments, we show that the conductance can change by nearly a factor of 2 when different metal cations are used, counter to trends expected from gas-phase ionization energies which are relatively unchanged with the metal center. Our work explains the sensitivity of the porphyrin conductance with the metal center via a detailed and quantitative portrait of the interface electronic structure and provides a new framework for understanding transport quantitatively in complex junctions involving molecules with localized d states of relevance to light harvesting and energy conversion.","lang":"eng"}],"OA_type":"closed access","volume":14,"pmid":1,"external_id":{"pmid":["25111197"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87"},{"intvolume":"       136","year":"2014","_id":"17980","date_published":"2014-08-14T00:00:00Z","extern":"1","month":"08","scopus_import":"1","title":"Trimethyltin-mediated covalent Gold–Carbon bond formation","status":"public","language":[{"iso":"eng"}],"article_processing_charge":"No","article_type":"letter_note","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","external_id":{"pmid":["25121718"]},"pmid":1,"volume":136,"abstract":[{"text":"We study the formation of covalent gold–carbon bonds in benzyltrimethylstannane (C10H16Sn) deposited on Au in ultra-high-vacuum conditions. Through X-ray photoemission spectroscopy and X-ray absorption measurements, we find that the molecule fragments at the Sn–benzyl bond when exposed to Au surfaces at temperatures as low as −110 °C. The resulting benzyl species is stabilized by the presence of Au(111) but only forms covalent Au–C bonds on more reactive Au surfaces like Au(110). We also present spectroscopic proof for the existence of an electronic “gateway” state localized on the Au–C bond that is responsible for its unique electronic properties. Finally, we use DFT-based nudged elastic band calculations to elucidate the crucial role played by the under-coordinated Au surface in the formation of Au–C bonds.","lang":"eng"}],"oa_version":"None","date_created":"2024-09-09T10:59:21Z","author":[{"full_name":"Batra, Arunabh","last_name":"Batra","first_name":"Arunabh"},{"last_name":"Kladnik","first_name":"Gregor","full_name":"Kladnik, Gregor"},{"last_name":"Gorjizadeh","first_name":"Narjes","full_name":"Gorjizadeh, Narjes"},{"full_name":"Meisner, Jeffrey","first_name":"Jeffrey","last_name":"Meisner"},{"last_name":"Steigerwald","first_name":"Michael","full_name":"Steigerwald, Michael"},{"first_name":"Colin","last_name":"Nuckolls","full_name":"Nuckolls, Colin"},{"full_name":"Quek, Su Ying","first_name":"Su Ying","last_name":"Quek"},{"full_name":"Cvetko, Dean","first_name":"Dean","last_name":"Cvetko"},{"first_name":"Alberto","last_name":"Morgante","full_name":"Morgante, Alberto"},{"full_name":"Venkataraman, Latha","orcid":"0000-0002-6957-6089","last_name":"Venkataraman","first_name":"Latha","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf"}],"publication_identifier":{"issn":["0002-7863"],"eissn":["1520-5126"]},"date_updated":"2025-01-02T13:49:12Z","day":"14","citation":{"ieee":"A. Batra <i>et al.</i>, “Trimethyltin-mediated covalent Gold–Carbon bond formation,” <i>Journal of the American Chemical Society</i>, vol. 136, no. 36. American Chemical Society, pp. 12556–12559, 2014.","short":"A. Batra, G. Kladnik, N. Gorjizadeh, J. Meisner, M. Steigerwald, C. Nuckolls, S.Y. Quek, D. Cvetko, A. Morgante, L. Venkataraman, Journal of the American Chemical Society 136 (2014) 12556–12559.","mla":"Batra, Arunabh, et al. “Trimethyltin-Mediated Covalent Gold–Carbon Bond Formation.” <i>Journal of the American Chemical Society</i>, vol. 136, no. 36, American Chemical Society, 2014, pp. 12556–59, doi:<a href=\"https://doi.org/10.1021/ja5061406\">10.1021/ja5061406</a>.","ama":"Batra A, Kladnik G, Gorjizadeh N, et al. Trimethyltin-mediated covalent Gold–Carbon bond formation. <i>Journal of the American Chemical Society</i>. 2014;136(36):12556-12559. doi:<a href=\"https://doi.org/10.1021/ja5061406\">10.1021/ja5061406</a>","apa":"Batra, A., Kladnik, G., Gorjizadeh, N., Meisner, J., Steigerwald, M., Nuckolls, C., … Venkataraman, L. (2014). Trimethyltin-mediated covalent Gold–Carbon bond formation. <i>Journal of the American Chemical Society</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/ja5061406\">https://doi.org/10.1021/ja5061406</a>","ista":"Batra A, Kladnik G, Gorjizadeh N, Meisner J, Steigerwald M, Nuckolls C, Quek SY, Cvetko D, Morgante A, Venkataraman L. 2014. Trimethyltin-mediated covalent Gold–Carbon bond formation. Journal of the American Chemical Society. 136(36), 12556–12559.","chicago":"Batra, Arunabh, Gregor Kladnik, Narjes Gorjizadeh, Jeffrey Meisner, Michael Steigerwald, Colin Nuckolls, Su Ying Quek, Dean Cvetko, Alberto Morgante, and Latha Venkataraman. “Trimethyltin-Mediated Covalent Gold–Carbon Bond Formation.” <i>Journal of the American Chemical Society</i>. American Chemical Society, 2014. <a href=\"https://doi.org/10.1021/ja5061406\">https://doi.org/10.1021/ja5061406</a>."},"issue":"36","doi":"10.1021/ja5061406","page":"12556-12559","publisher":"American Chemical Society","publication":"Journal of the American Chemical Society","publication_status":"published","type":"journal_article","quality_controlled":"1"},{"publication_identifier":{"eissn":["1364-5498"],"issn":["1359-6640"]},"date_updated":"2025-01-02T14:02:21Z","type":"journal_article","publication_status":"published","author":[{"first_name":"Justin","last_name":"Hodgkiss","full_name":"Hodgkiss, Justin"},{"first_name":"Eli","last_name":"Zysman-Colman","full_name":"Zysman-Colman, Eli"},{"full_name":"Higgins, Simon","last_name":"Higgins","first_name":"Simon"},{"full_name":"Solomon, Gemma","last_name":"Solomon","first_name":"Gemma"},{"last_name":"Bâldea","first_name":"Ioan","full_name":"Bâldea, Ioan"},{"full_name":"Samuel, Ifor","last_name":"Samuel","first_name":"Ifor"},{"full_name":"Venkataraman, Latha","orcid":"0000-0002-6957-6089","last_name":"Venkataraman","first_name":"Latha","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf"},{"first_name":"Fred","last_name":"Wudl","full_name":"Wudl, Fred"},{"last_name":"Xu","first_name":"Bingqian","full_name":"Xu, Bingqian"},{"full_name":"Venkatramani, Ravindra","last_name":"Venkatramani","first_name":"Ravindra"},{"first_name":"Henrik","last_name":"Ottosson","full_name":"Ottosson, Henrik"},{"full_name":"Perepichka, Dmitrii","first_name":"Dmitrii","last_name":"Perepichka"},{"first_name":"Uli","last_name":"Lemmer","full_name":"Lemmer, Uli"},{"full_name":"Skabara, Peter","last_name":"Skabara","first_name":"Peter"},{"full_name":"Mount, Andrew","last_name":"Mount","first_name":"Andrew"},{"last_name":"Bradley","first_name":"Donal","full_name":"Bradley, Donal"}],"quality_controlled":"1","date_created":"2024-09-09T11:03:37Z","publication":"Faraday Discuss.","oa_version":"None","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","external_id":{"pmid":["25406517"]},"publisher":"Royal Society of Chemistry","pmid":1,"volume":174,"language":[{"iso":"eng"}],"article_type":"original","article_processing_charge":"No","page":"125-151","status":"public","date_published":"2014-11-18T00:00:00Z","title":"Molecular electronics: General discussion","doi":"10.1039/c4fd90049a","extern":"1","month":"11","scopus_import":"1","intvolume":"       174","_id":"17981","year":"2014","citation":{"ama":"Hodgkiss J, Zysman-Colman E, Higgins S, et al. Molecular electronics: General discussion. <i>Faraday Discuss</i>. 2014;174:125-151. doi:<a href=\"https://doi.org/10.1039/c4fd90049a\">10.1039/c4fd90049a</a>","apa":"Hodgkiss, J., Zysman-Colman, E., Higgins, S., Solomon, G., Bâldea, I., Samuel, I., … Bradley, D. (2014). Molecular electronics: General discussion. <i>Faraday Discuss.</i> Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c4fd90049a\">https://doi.org/10.1039/c4fd90049a</a>","chicago":"Hodgkiss, Justin, Eli Zysman-Colman, Simon Higgins, Gemma Solomon, Ioan Bâldea, Ifor Samuel, Latha Venkataraman, et al. “Molecular Electronics: General Discussion.” <i>Faraday Discuss.</i> Royal Society of Chemistry, 2014. <a href=\"https://doi.org/10.1039/c4fd90049a\">https://doi.org/10.1039/c4fd90049a</a>.","ista":"Hodgkiss J, Zysman-Colman E, Higgins S, Solomon G, Bâldea I, Samuel I, Venkataraman L, Wudl F, Xu B, Venkatramani R, Ottosson H, Perepichka D, Lemmer U, Skabara P, Mount A, Bradley D. 2014. Molecular electronics: General discussion. Faraday Discuss. 174, 125–151.","mla":"Hodgkiss, Justin, et al. “Molecular Electronics: General Discussion.” <i>Faraday Discuss.</i>, vol. 174, Royal Society of Chemistry, 2014, pp. 125–51, doi:<a href=\"https://doi.org/10.1039/c4fd90049a\">10.1039/c4fd90049a</a>.","ieee":"J. Hodgkiss <i>et al.</i>, “Molecular electronics: General discussion,” <i>Faraday Discuss.</i>, vol. 174. Royal Society of Chemistry, pp. 125–151, 2014.","short":"J. Hodgkiss, E. Zysman-Colman, S. Higgins, G. Solomon, I. Bâldea, I. Samuel, L. Venkataraman, F. Wudl, B. Xu, R. Venkatramani, H. Ottosson, D. Perepichka, U. Lemmer, P. Skabara, A. Mount, D. Bradley, Faraday Discuss. 174 (2014) 125–151."},"day":"18"},{"title":"Molecular diodes enabled by quantum interference","scopus_import":"1","extern":"1","month":"06","date_published":"2014-06-17T00:00:00Z","_id":"17982","year":"2014","intvolume":"       174","article_type":"original","article_processing_charge":"No","language":[{"iso":"eng"}],"status":"public","oa_version":"None","abstract":[{"lang":"eng","text":"We use scanning tunneling microscope break-junction (STM-BJ) measurements to study the low-bias conductance and high-bias current–voltage (IV) characteristics of a series of asymmetric para–meta connected diphenyl-oligoenes. From tight-binding calculations, we determine that the quantum interference features inherent in our molecular design result in a ‘through-bond’ coupling on the para-side, and through-space coupling on the meta-side. We show that these molecular junctions form single molecule diodes, and show that the rectification results from a difference in the voltage dependence of the coupling strength on the through-bond and the through-space side. The interplay between the applied voltage and the molecule–metal coupling results from the asymmetric polarizability of the conducting orbital under an external field."}],"volume":174,"OA_type":"closed access","pmid":1,"external_id":{"pmid":["25268850"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","date_updated":"2025-01-02T14:04:45Z","publication_identifier":{"issn":["1359-6640"],"eissn":["1364-5498"]},"author":[{"full_name":"Batra, Arunabh","last_name":"Batra","first_name":"Arunabh"},{"full_name":"Meisner, Jeffrey S.","last_name":"Meisner","first_name":"Jeffrey S."},{"last_name":"Darancet","first_name":"Pierre","full_name":"Darancet, Pierre"},{"last_name":"Chen","first_name":"Qishui","full_name":"Chen, Qishui"},{"full_name":"Steigerwald, Michael L.","last_name":"Steigerwald","first_name":"Michael L."},{"last_name":"Nuckolls","first_name":"Colin","full_name":"Nuckolls, Colin"},{"id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","first_name":"Latha","last_name":"Venkataraman","orcid":"0000-0002-6957-6089","full_name":"Venkataraman, Latha"}],"date_created":"2024-09-09T11:04:25Z","doi":"10.1039/c4fd00093e","citation":{"mla":"Batra, Arunabh, et al. “Molecular Diodes Enabled by Quantum Interference.” <i>Faraday Discussions</i>, vol. 174, Royal Society of Chemistry, 2014, pp. 79–89, doi:<a href=\"https://doi.org/10.1039/c4fd00093e\">10.1039/c4fd00093e</a>.","ama":"Batra A, Meisner JS, Darancet P, et al. Molecular diodes enabled by quantum interference. <i>Faraday Discussions</i>. 2014;174:79-89. doi:<a href=\"https://doi.org/10.1039/c4fd00093e\">10.1039/c4fd00093e</a>","apa":"Batra, A., Meisner, J. S., Darancet, P., Chen, Q., Steigerwald, M. L., Nuckolls, C., &#38; Venkataraman, L. (2014). Molecular diodes enabled by quantum interference. <i>Faraday Discussions</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c4fd00093e\">https://doi.org/10.1039/c4fd00093e</a>","ista":"Batra A, Meisner JS, Darancet P, Chen Q, Steigerwald ML, Nuckolls C, Venkataraman L. 2014. Molecular diodes enabled by quantum interference. Faraday Discussions. 174, 79–89.","chicago":"Batra, Arunabh, Jeffrey S. Meisner, Pierre Darancet, Qishui Chen, Michael L. Steigerwald, Colin Nuckolls, and Latha Venkataraman. “Molecular Diodes Enabled by Quantum Interference.” <i>Faraday Discussions</i>. Royal Society of Chemistry, 2014. <a href=\"https://doi.org/10.1039/c4fd00093e\">https://doi.org/10.1039/c4fd00093e</a>.","ieee":"A. Batra <i>et al.</i>, “Molecular diodes enabled by quantum interference,” <i>Faraday Discussions</i>, vol. 174. Royal Society of Chemistry, pp. 79–89, 2014.","short":"A. Batra, J.S. Meisner, P. Darancet, Q. Chen, M.L. Steigerwald, C. Nuckolls, L. Venkataraman, Faraday Discussions 174 (2014) 79–89."},"day":"17","page":"79-89","publication":"Faraday Discussions","publisher":"Royal Society of Chemistry","quality_controlled":"1","type":"journal_article","publication_status":"published"},{"publication":"Journal of the American Chemical Society","publisher":"American Chemical Society","type":"journal_article","publication_status":"published","quality_controlled":"1","issue":"29","doi":"10.1021/ja505277z","citation":{"mla":"Capozzi, Brian, et al. “Length-Dependent Conductance of Oligothiophenes.” <i>Journal of the American Chemical Society</i>, vol. 136, no. 29, American Chemical Society, 2014, pp. 10486–92, doi:<a href=\"https://doi.org/10.1021/ja505277z\">10.1021/ja505277z</a>.","apa":"Capozzi, B., Dell, E. J., Berkelbach, T. C., Reichman, D. R., Venkataraman, L., &#38; Campos, L. M. (2014). Length-dependent conductance of oligothiophenes. <i>Journal of the American Chemical Society</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/ja505277z\">https://doi.org/10.1021/ja505277z</a>","ama":"Capozzi B, Dell EJ, Berkelbach TC, Reichman DR, Venkataraman L, Campos LM. Length-dependent conductance of oligothiophenes. <i>Journal of the American Chemical Society</i>. 2014;136(29):10486-10492. doi:<a href=\"https://doi.org/10.1021/ja505277z\">10.1021/ja505277z</a>","chicago":"Capozzi, Brian, Emma J. Dell, Timothy C. Berkelbach, David R. Reichman, Latha Venkataraman, and Luis M. Campos. “Length-Dependent Conductance of Oligothiophenes.” <i>Journal of the American Chemical Society</i>. American Chemical Society, 2014. <a href=\"https://doi.org/10.1021/ja505277z\">https://doi.org/10.1021/ja505277z</a>.","ista":"Capozzi B, Dell EJ, Berkelbach TC, Reichman DR, Venkataraman L, Campos LM. 2014. Length-dependent conductance of oligothiophenes. Journal of the American Chemical Society. 136(29), 10486–10492.","ieee":"B. Capozzi, E. J. Dell, T. C. Berkelbach, D. R. Reichman, L. Venkataraman, and L. M. Campos, “Length-dependent conductance of oligothiophenes,” <i>Journal of the American Chemical Society</i>, vol. 136, no. 29. American Chemical Society, pp. 10486–10492, 2014.","short":"B. Capozzi, E.J. Dell, T.C. Berkelbach, D.R. Reichman, L. Venkataraman, L.M. Campos, Journal of the American Chemical Society 136 (2014) 10486–10492."},"day":"08","page":"10486-10492","abstract":[{"text":"We have measured the single-molecule conductance of a family of oligothiophenes comprising 1–6 thiophene moieties terminated with methyl-sulfide linkers using the scanning tunneling microscope-based break-junction technique. We find an anomalous behavior: the peak of the conductance histogram distribution does not follow a clear exponential decay with increasing number of thiophene units in the chain. The electronic properties of the materials were characterized by optical spectroscopy and electrochemistry to gain an understanding of the factors affecting the conductance of these molecules. We postulate that different conformers in the junction are a contributing factor to the anomalous trend in the observed conductance as a function of molecule length.","lang":"eng"}],"oa_version":"None","pmid":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","external_id":{"pmid":["25003761"]},"volume":136,"OA_type":"closed access","publication_identifier":{"issn":["0002-7863"],"eissn":["1520-5126"]},"date_updated":"2025-01-02T14:06:54Z","author":[{"last_name":"Capozzi","first_name":"Brian","full_name":"Capozzi, Brian"},{"last_name":"Dell","first_name":"Emma J.","full_name":"Dell, Emma J."},{"last_name":"Berkelbach","first_name":"Timothy C.","full_name":"Berkelbach, Timothy C."},{"full_name":"Reichman, David R.","last_name":"Reichman","first_name":"David R."},{"full_name":"Venkataraman, Latha","orcid":"0000-0002-6957-6089","last_name":"Venkataraman","first_name":"Latha","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf"},{"full_name":"Campos, Luis M.","first_name":"Luis M.","last_name":"Campos"}],"date_created":"2024-09-09T11:06:46Z","date_published":"2014-07-08T00:00:00Z","title":"Length-dependent conductance of oligothiophenes","scopus_import":"1","extern":"1","month":"07","intvolume":"       136","year":"2014","_id":"17983","language":[{"iso":"eng"}],"article_type":"original","article_processing_charge":"No","status":"public"},{"page":"7522-7530","day":"19","citation":{"short":"S.V. Aradhya, A. Nielsen, M.S. Hybertsen, L. Venkataraman, ACS Nano 8 (2014) 7522–7530.","ieee":"S. V. Aradhya, A. Nielsen, M. S. Hybertsen, and L. Venkataraman, “Quantitative bond energetics in atomic-scale junctions,” <i>ACS Nano</i>, vol. 8, no. 7. American Chemical Society, pp. 7522–7530, 2014.","chicago":"Aradhya, Sriharsha V., Aileen Nielsen, Mark S. Hybertsen, and Latha Venkataraman. “Quantitative Bond Energetics in Atomic-Scale Junctions.” <i>ACS Nano</i>. American Chemical Society, 2014. <a href=\"https://doi.org/10.1021/nn502836e\">https://doi.org/10.1021/nn502836e</a>.","ista":"Aradhya SV, Nielsen A, Hybertsen MS, Venkataraman L. 2014. Quantitative bond energetics in atomic-scale junctions. ACS Nano. 8(7), 7522–7530.","ama":"Aradhya SV, Nielsen A, Hybertsen MS, Venkataraman L. Quantitative bond energetics in atomic-scale junctions. <i>ACS Nano</i>. 2014;8(7):7522-7530. doi:<a href=\"https://doi.org/10.1021/nn502836e\">10.1021/nn502836e</a>","apa":"Aradhya, S. V., Nielsen, A., Hybertsen, M. S., &#38; Venkataraman, L. (2014). Quantitative bond energetics in atomic-scale junctions. <i>ACS Nano</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/nn502836e\">https://doi.org/10.1021/nn502836e</a>","mla":"Aradhya, Sriharsha V., et al. “Quantitative Bond Energetics in Atomic-Scale Junctions.” <i>ACS Nano</i>, vol. 8, no. 7, American Chemical Society, 2014, pp. 7522–30, doi:<a href=\"https://doi.org/10.1021/nn502836e\">10.1021/nn502836e</a>."},"doi":"10.1021/nn502836e","issue":"7","quality_controlled":"1","publication_status":"published","type":"journal_article","publisher":"American Chemical Society","publication":"ACS Nano","status":"public","article_processing_charge":"No","article_type":"original","language":[{"iso":"eng"}],"_id":"17984","year":"2014","intvolume":"         8","month":"06","scopus_import":"1","extern":"1","title":"Quantitative bond energetics in atomic-scale junctions","date_published":"2014-06-19T00:00:00Z","date_created":"2024-09-09T11:07:34Z","author":[{"last_name":"Aradhya","first_name":"Sriharsha V.","full_name":"Aradhya, Sriharsha V."},{"first_name":"Aileen","last_name":"Nielsen","full_name":"Nielsen, Aileen"},{"first_name":"Mark S.","last_name":"Hybertsen","full_name":"Hybertsen, Mark S."},{"first_name":"Latha","last_name":"Venkataraman","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","orcid":"0000-0002-6957-6089","full_name":"Venkataraman, Latha"}],"date_updated":"2025-01-02T14:08:57Z","publication_identifier":{"issn":["1936-0851"],"eissn":["1936-086X"]},"volume":8,"OA_type":"closed access","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","external_id":{"pmid":["24945851"]},"pmid":1,"oa_version":"None","abstract":[{"lang":"eng","text":"A direct measurement of the potential energy surface that characterizes individual chemical bonds in complex materials has fundamental significance for many disciplines. Here, we demonstrate that the energy profile for metallic single-atom contacts and single-molecule junctions can be mapped by fitting ambient atomic force microscope measurements carried out in the near-equilibrium regime to a physical, but simple, functional form. We extract bond energies for junctions formed through metallic bonds as well as metal–molecule link bonds from atomic force microscope data and find that our results are in excellent quantitative agreement with density functional theory based calculations for exemplary junction structures. Furthermore, measurements from a large number of junctions can be collapsed to a single, universal force–extension curve, thus revealing a surprising degree of similarity in the overall shape of the potential surface that governs these chemical bonds. Compared to previous studies under ambient conditions where analysis was confined to trends in rupture force, our approach significantly expands the quantitative information extracted from these measurements, particularly allowing analysis of the trends in bond energy directly."}]},{"quality_controlled":"1","type":"journal_article","publication_status":"published","publication":"Nano Letters","OA_place":"repository","publisher":"American Chemical Society","page":"2941-2945","doi":"10.1021/nl5010702","issue":"5","citation":{"mla":"Xia, Jianlong, et al. “Breakdown of Interference Rules in Azulene, a Nonalternant Hydrocarbon.” <i>Nano Letters</i>, vol. 14, no. 5, American Chemical Society, 2014, pp. 2941–45, doi:<a href=\"https://doi.org/10.1021/nl5010702\">10.1021/nl5010702</a>.","ista":"Xia J, Capozzi B, Wei S, Strange M, Batra A, Moreno JR, Amir RJ, Amir E, Solomon GC, Venkataraman L, Campos LM. 2014. Breakdown of interference rules in azulene, a nonalternant hydrocarbon. Nano Letters. 14(5), 2941–2945.","chicago":"Xia, Jianlong, Brian Capozzi, Sujun Wei, Mikkel Strange, Arunabh Batra, Jose R. Moreno, Roey J. Amir, et al. “Breakdown of Interference Rules in Azulene, a Nonalternant Hydrocarbon.” <i>Nano Letters</i>. American Chemical Society, 2014. <a href=\"https://doi.org/10.1021/nl5010702\">https://doi.org/10.1021/nl5010702</a>.","ama":"Xia J, Capozzi B, Wei S, et al. Breakdown of interference rules in azulene, a nonalternant hydrocarbon. <i>Nano Letters</i>. 2014;14(5):2941-2945. doi:<a href=\"https://doi.org/10.1021/nl5010702\">10.1021/nl5010702</a>","apa":"Xia, J., Capozzi, B., Wei, S., Strange, M., Batra, A., Moreno, J. R., … Campos, L. M. (2014). Breakdown of interference rules in azulene, a nonalternant hydrocarbon. <i>Nano Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/nl5010702\">https://doi.org/10.1021/nl5010702</a>","short":"J. Xia, B. Capozzi, S. Wei, M. Strange, A. Batra, J.R. Moreno, R.J. Amir, E. Amir, G.C. Solomon, L. Venkataraman, L.M. Campos, Nano Letters 14 (2014) 2941–2945.","ieee":"J. Xia <i>et al.</i>, “Breakdown of interference rules in azulene, a nonalternant hydrocarbon,” <i>Nano Letters</i>, vol. 14, no. 5. American Chemical Society, pp. 2941–2945, 2014."},"main_file_link":[{"url":"https://arxiv.org/abs/1411.5463","open_access":"1"}],"day":"18","date_updated":"2025-01-02T14:11:49Z","publication_identifier":{"eissn":["1530-6992"],"issn":["1530-6984"]},"author":[{"full_name":"Xia, Jianlong","first_name":"Jianlong","last_name":"Xia"},{"full_name":"Capozzi, Brian","first_name":"Brian","last_name":"Capozzi"},{"last_name":"Wei","first_name":"Sujun","full_name":"Wei, Sujun"},{"first_name":"Mikkel","last_name":"Strange","full_name":"Strange, Mikkel"},{"first_name":"Arunabh","last_name":"Batra","full_name":"Batra, Arunabh"},{"last_name":"Moreno","first_name":"Jose R.","full_name":"Moreno, Jose R."},{"last_name":"Amir","first_name":"Roey J.","full_name":"Amir, Roey J."},{"full_name":"Amir, Elizabeth","first_name":"Elizabeth","last_name":"Amir"},{"last_name":"Solomon","first_name":"Gemma C.","full_name":"Solomon, Gemma C."},{"orcid":"0000-0002-6957-6089","full_name":"Venkataraman, Latha","first_name":"Latha","last_name":"Venkataraman","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf"},{"first_name":"Luis M.","last_name":"Campos","full_name":"Campos, Luis M."}],"date_created":"2024-09-09T11:09:56Z","oa_version":"Preprint","arxiv":1,"abstract":[{"text":"We have designed and synthesized five azulene derivatives containing gold-binding groups at different points of connectivity within the azulene core to probe the effects of quantum interference through single-molecule conductance measurements. We compare conducting paths through the 5-membered ring, 7-membered ring, and across the long axis of azulene. We find that changing the points of connectivity in the azulene impacts the optical properties (as determined from UV–vis absorption spectra) and the conductivity. Importantly, we show here that simple models cannot be used to predict quantum interference characteristics of nonalternant hydrocarbons. As an exemplary case, we show that azulene derivatives that are predicted to exhibit destructive interference based on widely accepted atom-counting models show a significant conductance at low biases. Although simple models to predict the low-bias conductance do not hold with all azulene derivatives, we demonstrate that the measured conductance trend for all molecules studied actually agrees with predictions based on the more complete GW calculations for model systems.","lang":"eng"}],"oa":1,"OA_type":"green","volume":14,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","pmid":1,"external_id":{"arxiv":["1411.5463"],"pmid":["24745894"]},"article_type":"letter_note","article_processing_charge":"No","language":[{"iso":"eng"}],"status":"public","title":"Breakdown of interference rules in azulene, a nonalternant hydrocarbon","month":"04","extern":"1","scopus_import":"1","date_published":"2014-04-18T00:00:00Z","_id":"17985","year":"2014","intvolume":"        14"},{"publication":"Chemical Science","publisher":"Royal Society of Chemistry","quality_controlled":"1","publication_status":"published","type":"journal_article","issue":"4","doi":"10.1039/c4sc00064a","article_number":"1561","day":"12","citation":{"ieee":"R. S. Klausen <i>et al.</i>, “Evaluating atomic components in fluorene wires,” <i>Chemical Science</i>, vol. 5, no. 4. Royal Society of Chemistry, 2014.","short":"R.S. Klausen, J.R. Widawsky, T.A. Su, H. Li, Q. Chen, M.L. Steigerwald, L. Venkataraman, C. Nuckolls, Chemical Science 5 (2014).","mla":"Klausen, R. S., et al. “Evaluating Atomic Components in Fluorene Wires.” <i>Chemical Science</i>, vol. 5, no. 4, 1561, Royal Society of Chemistry, 2014, doi:<a href=\"https://doi.org/10.1039/c4sc00064a\">10.1039/c4sc00064a</a>.","ama":"Klausen RS, Widawsky JR, Su TA, et al. Evaluating atomic components in fluorene wires. <i>Chemical Science</i>. 2014;5(4). doi:<a href=\"https://doi.org/10.1039/c4sc00064a\">10.1039/c4sc00064a</a>","apa":"Klausen, R. S., Widawsky, J. R., Su, T. A., Li, H., Chen, Q., Steigerwald, M. L., … Nuckolls, C. (2014). Evaluating atomic components in fluorene wires. <i>Chemical Science</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c4sc00064a\">https://doi.org/10.1039/c4sc00064a</a>","chicago":"Klausen, R. S., J. R. Widawsky, T. A. Su, H. Li, Q. Chen, M. L. Steigerwald, Latha Venkataraman, and C. Nuckolls. “Evaluating Atomic Components in Fluorene Wires.” <i>Chemical Science</i>. Royal Society of Chemistry, 2014. <a href=\"https://doi.org/10.1039/c4sc00064a\">https://doi.org/10.1039/c4sc00064a</a>.","ista":"Klausen RS, Widawsky JR, Su TA, Li H, Chen Q, Steigerwald ML, Venkataraman L, Nuckolls C. 2014. Evaluating atomic components in fluorene wires. Chemical Science. 5(4), 1561."},"oa_version":"None","abstract":[{"lang":"eng","text":"Molecular electronics demands complex functional molecules with multiple pathways connecting electrode leads. We report the synthesis and study of a set of molecules based on a fluorene-like design in which atomic connectors are used to introduce two pathways for conductance. This manuscript details the structural demands and underlying rationale for developing high conductance in these complex molecular circuit components."}],"OA_type":"closed access","volume":5,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","date_updated":"2025-01-02T14:13:40Z","publication_identifier":{"issn":["2041-6520"],"eissn":["2041-6539"]},"date_created":"2024-09-09T11:22:09Z","author":[{"first_name":"R. S.","last_name":"Klausen","full_name":"Klausen, R. S."},{"first_name":"J. R.","last_name":"Widawsky","full_name":"Widawsky, J. R."},{"last_name":"Su","first_name":"T. A.","full_name":"Su, T. A."},{"last_name":"Li","first_name":"H.","full_name":"Li, H."},{"last_name":"Chen","first_name":"Q.","full_name":"Chen, Q."},{"full_name":"Steigerwald, M. L.","first_name":"M. L.","last_name":"Steigerwald"},{"first_name":"Latha","last_name":"Venkataraman","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","orcid":"0000-0002-6957-6089","full_name":"Venkataraman, Latha"},{"last_name":"Nuckolls","first_name":"C.","full_name":"Nuckolls, C."}],"month":"02","scopus_import":"1","extern":"1","title":"Evaluating atomic components in fluorene wires","date_published":"2014-02-12T00:00:00Z","_id":"17986","year":"2014","intvolume":"         5","article_processing_charge":"No","article_type":"original","language":[{"iso":"eng"}],"status":"public"}]