[{"month":"07","publication":"The Journal of Physical Chemistry Letters","ec_funded":1,"year":"2023","citation":{"apa":"Wei, Y., Volosniev, A., Lorenc, D., Zhumekenov, A. A., Bakr, O. M., Lemeshko, M., &#38; Alpichshev, Z. (2023). Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites. <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jpclett.3c01158\">https://doi.org/10.1021/acs.jpclett.3c01158</a>","ama":"Wei Y, Volosniev A, Lorenc D, et al. Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites. <i>The Journal of Physical Chemistry Letters</i>. 2023;14(27):6309-6314. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.3c01158\">10.1021/acs.jpclett.3c01158</a>","short":"Y. Wei, A. Volosniev, D. Lorenc, A.A. Zhumekenov, O.M. Bakr, M. Lemeshko, Z. Alpichshev, The Journal of Physical Chemistry Letters 14 (2023) 6309–6314.","mla":"Wei, Yujing, et al. “Bond Polarizability as a Probe of Local Crystal Fields in Hybrid Lead-Halide Perovskites.” <i>The Journal of Physical Chemistry Letters</i>, vol. 14, no. 27, American Chemical Society, 2023, pp. 6309–14, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.3c01158\">10.1021/acs.jpclett.3c01158</a>.","ista":"Wei Y, Volosniev A, Lorenc D, Zhumekenov AA, Bakr OM, Lemeshko M, Alpichshev Z. 2023. Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites. The Journal of Physical Chemistry Letters. 14(27), 6309–6314.","chicago":"Wei, Yujing, Artem Volosniev, Dusan Lorenc, Ayan A. Zhumekenov, Osman M. Bakr, Mikhail Lemeshko, and Zhanybek Alpichshev. “Bond Polarizability as a Probe of Local Crystal Fields in Hybrid Lead-Halide Perovskites.” <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society, 2023. <a href=\"https://doi.org/10.1021/acs.jpclett.3c01158\">https://doi.org/10.1021/acs.jpclett.3c01158</a>.","ieee":"Y. Wei <i>et al.</i>, “Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites,” <i>The Journal of Physical Chemistry Letters</i>, vol. 14, no. 27. American Chemical Society, pp. 6309–6314, 2023."},"external_id":{"pmid":["37405449"],"arxiv":["2304.14198"],"isi":["001022811500001"]},"has_accepted_license":"1","oa_version":"Published Version","oa":1,"file":[{"success":1,"file_name":"2023_JourPhysChemistry_Wei.pdf","file_id":"13253","date_created":"2023-07-19T06:55:39Z","relation":"main_file","access_level":"open_access","checksum":"c0c040063f06a51b9c463adc504f1a23","date_updated":"2023-07-19T06:55:39Z","file_size":2121252,"creator":"dernst","content_type":"application/pdf"}],"project":[{"_id":"2688CF98-B435-11E9-9278-68D0E5697425","call_identifier":"H2020","name":"Angulon: physics and applications of a new quasiparticle","grant_number":"801770"}],"file_date_updated":"2023-07-19T06:55:39Z","volume":14,"article_processing_charge":"Yes (via OA deal)","day":"05","date_updated":"2025-04-23T13:01:50Z","publication_status":"published","status":"public","doi":"10.1021/acs.jpclett.3c01158","ddc":["530"],"language":[{"iso":"eng"}],"acknowledgement":"We thank Bingqing Cheng and Hong-Zhou Ye for valuable discussions; Y.W.’s work at IST Austria was supported through ISTernship summer internship program funded by OeADGmbH; D.L. and Z.A. acknowledge support by IST Austria (ISTA); M.L. acknowledges support by the European Research Council (ERC) Starting Grant No. 801770 (ANGULON).\r\nA.A.Z. and O.M.B. acknowledge support by KAUST.","issue":"27","date_created":"2023-07-18T11:13:17Z","scopus_import":"1","intvolume":"        14","_id":"13251","page":"6309-6314","date_published":"2023-07-05T00:00:00Z","pmid":1,"isi":1,"article_type":"original","publisher":"American Chemical Society","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","author":[{"id":"0c5ff007-2600-11ee-b896-98bd8d663294","first_name":"Yujing","orcid":"0000-0001-8913-9719","last_name":"Wei","full_name":"Wei, Yujing"},{"full_name":"Volosniev, Artem","orcid":"0000-0003-0393-5525","id":"37D278BC-F248-11E8-B48F-1D18A9856A87","first_name":"Artem","last_name":"Volosniev"},{"full_name":"Lorenc, Dusan","last_name":"Lorenc","id":"40D8A3E6-F248-11E8-B48F-1D18A9856A87","first_name":"Dusan"},{"first_name":"Ayan A.","last_name":"Zhumekenov","full_name":"Zhumekenov, Ayan A."},{"full_name":"Bakr, Osman M.","first_name":"Osman M.","last_name":"Bakr"},{"full_name":"Lemeshko, Mikhail","last_name":"Lemeshko","id":"37CB05FA-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0002-6990-7802","first_name":"Mikhail"},{"full_name":"Alpichshev, Zhanybek","id":"45E67A2A-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0002-7183-5203","first_name":"Zhanybek","last_name":"Alpichshev"}],"department":[{"_id":"MiLe"},{"_id":"ZhAl"}],"tmp":{"short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"abstract":[{"text":"A rotating organic cation and a dynamically disordered soft inorganic cage are the hallmark features of organic-inorganic lead-halide perovskites. Understanding the interplay between these two subsystems is a challenging problem, but it is this coupling that is widely conjectured to be responsible for the unique behavior of photocarriers in these materials. In this work, we use the fact that the polarizability of the organic cation strongly depends on the ambient electrostatic environment to put the molecule forward as a sensitive probe of the local crystal fields inside the lattice cell. We measure the average polarizability of the C/N–H bond stretching mode by means of infrared spectroscopy, which allows us to deduce the character of the motion of the cation molecule, find the magnitude of the local crystal field, and place an estimate on the strength of the hydrogen bond between the hydrogen and halide atoms. Our results pave the way for understanding electric fields in lead-halide perovskites using infrared bond spectroscopy.","lang":"eng"}],"quality_controlled":"1","corr_author":"1","type":"journal_article","arxiv":1,"publication_identifier":{"eissn":["1948-7185"]},"keyword":["General Materials Science","Physical and Theoretical Chemistry"],"title":"Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites"},{"publisher":"American Chemical Society","article_type":"original","isi":1,"user_id":"c635000d-4b10-11ee-a964-aac5a93f6ac1","acknowledgement":"Financial supports for this work via a PhD scholarship for J. Gamper issued by the Leopold-Franzens-University of Innsbruck (Vicerector Prof. Dr Ulrike Tanzer) are gratefully acknowledged. The computational results presented have been achieved (in part) using the HPC infrastructure of the University of Innsbruck.","language":[{"iso":"eng"}],"scopus_import":"1","date_created":"2023-09-03T22:01:16Z","issue":"33","page":"7395-7403","intvolume":"        14","_id":"14261","date_published":"2023-08-11T00:00:00Z","pmid":1,"publication_identifier":{"eissn":["1948-7185"]},"type":"journal_article","title":"Accessing position space wave functions in band structure calculations of periodic systems - a generalized, adapted numerov implementation for one-, two-, and three-dimensional quantum problems","author":[{"full_name":"Gamper, Jakob","first_name":"Jakob","last_name":"Gamper"},{"last_name":"Kluibenschedl","first_name":"Florian","id":"7499e70e-eb2c-11ec-b98b-f925648bc9d9","full_name":"Kluibenschedl, Florian"},{"full_name":"Weiss, Alexander K.H.","last_name":"Weiss","first_name":"Alexander K.H."},{"first_name":"Thomas S.","last_name":"Hofer","full_name":"Hofer, Thomas S."}],"department":[{"_id":"GradSch"}],"tmp":{"short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"quality_controlled":"1","abstract":[{"lang":"eng","text":"In this work, a generalized, adapted Numerov implementation capable of determining band structures of periodic quantum systems is outlined. Based on the input potential, the presented approach numerically solves the Schrödinger equation in position space at each momentum space point. Thus, in addition to the band structure, the method inherently provides information about the state functions and probability densities in position space at each momentum space point considered. The generalized, adapted Numerov framework provided reliable estimates for a variety of increasingly complex test suites in one, two, and three dimensions. The accuracy of the proposed methodology was benchmarked against results obtained for the analytically solvable Kronig-Penney model. Furthermore, the presented numerical solver was applied to a model potential representing a 2D optical lattice being a challenging application relevant, for example, in the field of quantum computing."}],"external_id":{"pmid":["37566743"],"isi":["001048165800001"]},"year":"2023","citation":{"short":"J. Gamper, F. Kluibenschedl, A.K.H. Weiss, T.S. Hofer, Journal of Physical Chemistry Letters 14 (2023) 7395–7403.","mla":"Gamper, Jakob, et al. “Accessing Position Space Wave Functions in Band Structure Calculations of Periodic Systems - a Generalized, Adapted Numerov Implementation for One-, Two-, and Three-Dimensional Quantum Problems.” <i>Journal of Physical Chemistry Letters</i>, vol. 14, no. 33, American Chemical Society, 2023, pp. 7395–403, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.3c01707\">10.1021/acs.jpclett.3c01707</a>.","ista":"Gamper J, Kluibenschedl F, Weiss AKH, Hofer TS. 2023. Accessing position space wave functions in band structure calculations of periodic systems - a generalized, adapted numerov implementation for one-, two-, and three-dimensional quantum problems. Journal of Physical Chemistry Letters. 14(33), 7395–7403.","chicago":"Gamper, Jakob, Florian Kluibenschedl, Alexander K.H. Weiss, and Thomas S. Hofer. “Accessing Position Space Wave Functions in Band Structure Calculations of Periodic Systems - a Generalized, Adapted Numerov Implementation for One-, Two-, and Three-Dimensional Quantum Problems.” <i>Journal of Physical Chemistry Letters</i>. American Chemical Society, 2023. <a href=\"https://doi.org/10.1021/acs.jpclett.3c01707\">https://doi.org/10.1021/acs.jpclett.3c01707</a>.","ama":"Gamper J, Kluibenschedl F, Weiss AKH, Hofer TS. Accessing position space wave functions in band structure calculations of periodic systems - a generalized, adapted numerov implementation for one-, two-, and three-dimensional quantum problems. <i>Journal of Physical Chemistry Letters</i>. 2023;14(33):7395-7403. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.3c01707\">10.1021/acs.jpclett.3c01707</a>","apa":"Gamper, J., Kluibenschedl, F., Weiss, A. K. H., &#38; Hofer, T. S. (2023). Accessing position space wave functions in band structure calculations of periodic systems - a generalized, adapted numerov implementation for one-, two-, and three-dimensional quantum problems. <i>Journal of Physical Chemistry Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jpclett.3c01707\">https://doi.org/10.1021/acs.jpclett.3c01707</a>","ieee":"J. Gamper, F. Kluibenschedl, A. K. H. Weiss, and T. S. Hofer, “Accessing position space wave functions in band structure calculations of periodic systems - a generalized, adapted numerov implementation for one-, two-, and three-dimensional quantum problems,” <i>Journal of Physical Chemistry Letters</i>, vol. 14, no. 33. American Chemical Society, pp. 7395–7403, 2023."},"has_accepted_license":"1","month":"08","publication":"Journal of Physical Chemistry Letters","date_updated":"2023-09-06T11:04:31Z","doi":"10.1021/acs.jpclett.3c01707","publication_status":"published","status":"public","ddc":["530","540"],"oa_version":"Published Version","oa":1,"file":[{"creator":"dernst","date_updated":"2023-09-06T07:32:39Z","file_size":4986859,"content_type":"application/pdf","date_created":"2023-09-06T07:32:39Z","success":1,"file_id":"14272","file_name":"2023_JourPhysChemistry_Gamper.pdf","checksum":"637454e2b3a357498d8d622d241c4bf6","access_level":"open_access","relation":"main_file"}],"file_date_updated":"2023-09-06T07:32:39Z","day":"11","article_processing_charge":"Yes (in subscription journal)","volume":14},{"language":[{"iso":"eng"}],"scopus_import":"1","issue":"22","date_created":"2024-09-06T12:50:23Z","page":"5141-5147","_id":"17861","intvolume":"        14","date_published":"2023-05-30T00:00:00Z","pmid":1,"article_type":"original","publisher":"American Chemical Society","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","extern":"1","author":[{"full_name":"Li, Liang","last_name":"Li","first_name":"Liang"},{"full_name":"Nuckolls, Colin","first_name":"Colin","last_name":"Nuckolls"},{"id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","first_name":"Latha","orcid":"0000-0002-6957-6089","last_name":"Venkataraman","full_name":"Venkataraman, Latha"}],"abstract":[{"text":"Molecular one-dimensional topological insulators (1D TIs), described by the Su-Schrieffer-Heeger (SSH) model, are a new class of molecular electronic wires whose low-energy topological edge states endow them with high electrical conductivity. However, when these 1D TIs become long, the high conductance is not sustained because the coupling between the edge states decreases with increasing length. Here, we present a new design where we connect multiple short 1D SSH TI units linearly or in a cycle to create molecular wires with a continuous topological state density. Using a tight-binding method, we show that the linear system gives a length-independent conductance. The cyclic systems show an interesting odd-even effect, with unit transmission in the topological limit, but zero transmission in the trivial limit. Furthermore, based on our calculations, we predict that these systems can support resonant transmission with a quantum of conductance. We can further expand these results to phenylene-based linear and cyclic 1D TI systems and confirm the length-dependent conductance in such systems. ","lang":"eng"}],"quality_controlled":"1","publication_identifier":{"eissn":["1948-7185"]},"type":"journal_article","title":"Designing long and highly conducting molecular wires with multiple nontrivial topological states","publication":"The Journal of Physical Chemistry Letters","month":"05","external_id":{"pmid":["37252687"]},"year":"2023","citation":{"apa":"Li, L., Nuckolls, C., &#38; Venkataraman, L. (2023). Designing long and highly conducting molecular wires with multiple nontrivial topological states. <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jpclett.3c01081\">https://doi.org/10.1021/acs.jpclett.3c01081</a>","ama":"Li L, Nuckolls C, Venkataraman L. Designing long and highly conducting molecular wires with multiple nontrivial topological states. <i>The Journal of Physical Chemistry Letters</i>. 2023;14(22):5141-5147. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.3c01081\">10.1021/acs.jpclett.3c01081</a>","chicago":"Li, Liang, Colin Nuckolls, and Latha Venkataraman. “Designing Long and Highly Conducting Molecular Wires with Multiple Nontrivial Topological States.” <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society, 2023. <a href=\"https://doi.org/10.1021/acs.jpclett.3c01081\">https://doi.org/10.1021/acs.jpclett.3c01081</a>.","mla":"Li, Liang, et al. “Designing Long and Highly Conducting Molecular Wires with Multiple Nontrivial Topological States.” <i>The Journal of Physical Chemistry Letters</i>, vol. 14, no. 22, American Chemical Society, 2023, pp. 5141–47, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.3c01081\">10.1021/acs.jpclett.3c01081</a>.","ista":"Li L, Nuckolls C, Venkataraman L. 2023. Designing long and highly conducting molecular wires with multiple nontrivial topological states. The Journal of Physical Chemistry Letters. 14(22), 5141–5147.","short":"L. Li, C. Nuckolls, L. Venkataraman, The Journal of Physical Chemistry Letters 14 (2023) 5141–5147.","ieee":"L. Li, C. Nuckolls, and L. Venkataraman, “Designing long and highly conducting molecular wires with multiple nontrivial topological states,” <i>The Journal of Physical Chemistry Letters</i>, vol. 14, no. 22. American Chemical Society, pp. 5141–5147, 2023."},"oa_version":"None","OA_type":"closed access","day":"30","article_processing_charge":"No","volume":14,"date_updated":"2025-01-03T11:36:41Z","doi":"10.1021/acs.jpclett.3c01081","publication_status":"published","status":"public"},{"OA_type":"green","oa_version":"Submitted Version","oa":1,"volume":9,"day":"27","article_processing_charge":"No","date_updated":"2024-12-17T09:41:02Z","publication_status":"published","status":"public","doi":"10.1021/acs.jpclett.8b00176","publication":"The Journal of Physical Chemistry Letters","month":"01","citation":{"short":"J.M. Brisendine, S. Refaely-Abramson, Z.-F. Liu, J. Cui, F. Ng, J.B. Neaton, R.L. Koder, L. Venkataraman, The Journal of Physical Chemistry Letters 9 (2018) 763–767.","mla":"Brisendine, Joseph M., et al. “Probing Charge Transport through Peptide Bonds.” <i>The Journal of Physical Chemistry Letters</i>, vol. 9, no. 4, American Chemical Society, 2018, pp. 763–67, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.8b00176\">10.1021/acs.jpclett.8b00176</a>.","ista":"Brisendine JM, Refaely-Abramson S, Liu Z-F, Cui J, Ng F, Neaton JB, Koder RL, Venkataraman L. 2018. Probing charge transport through peptide bonds. The Journal of Physical Chemistry Letters. 9(4), 763–767.","chicago":"Brisendine, Joseph M., Sivan Refaely-Abramson, Zhen-Fei Liu, Jing Cui, Fay Ng, Jeffrey B. Neaton, Ronald L. Koder, and Latha Venkataraman. “Probing Charge Transport through Peptide Bonds.” <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society, 2018. <a href=\"https://doi.org/10.1021/acs.jpclett.8b00176\">https://doi.org/10.1021/acs.jpclett.8b00176</a>.","apa":"Brisendine, J. M., Refaely-Abramson, S., Liu, Z.-F., Cui, J., Ng, F., Neaton, J. B., … Venkataraman, L. (2018). Probing charge transport through peptide bonds. <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jpclett.8b00176\">https://doi.org/10.1021/acs.jpclett.8b00176</a>","ama":"Brisendine JM, Refaely-Abramson S, Liu Z-F, et al. Probing charge transport through peptide bonds. <i>The Journal of Physical Chemistry Letters</i>. 2018;9(4):763-767. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.8b00176\">10.1021/acs.jpclett.8b00176</a>","ieee":"J. M. Brisendine <i>et al.</i>, “Probing charge transport through peptide bonds,” <i>The Journal of Physical Chemistry Letters</i>, vol. 9, no. 4. American Chemical Society, pp. 763–767, 2018."},"year":"2018","external_id":{"pmid":["29376375"]},"author":[{"full_name":"Brisendine, Joseph M.","last_name":"Brisendine","first_name":"Joseph M."},{"first_name":"Sivan","last_name":"Refaely-Abramson","full_name":"Refaely-Abramson, Sivan"},{"last_name":"Liu","first_name":"Zhen-Fei","full_name":"Liu, Zhen-Fei"},{"last_name":"Cui","first_name":"Jing","full_name":"Cui, Jing"},{"first_name":"Fay","last_name":"Ng","full_name":"Ng, Fay"},{"full_name":"Neaton, Jeffrey B.","first_name":"Jeffrey B.","last_name":"Neaton"},{"last_name":"Koder","first_name":"Ronald L.","full_name":"Koder, Ronald L."},{"first_name":"Latha","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","orcid":"0000-0002-6957-6089","last_name":"Venkataraman","full_name":"Venkataraman, Latha"}],"quality_controlled":"1","abstract":[{"lang":"eng","text":"We measure the conductance of unmodified peptides at the single-molecule level using the scanning tunneling microscope-based break-junction method, utilizing the N-terminal amine group and the C-terminal carboxyl group as gold metal-binding linkers. Our conductance measurements of oligoglycine and oligoalanine backbones do not rely on peptide side-chain linkers. We compare our results with alkanes terminated asymmetrically with an amine group on one end and a carboxyl group on the other to show that peptide bonds decrease the conductance of an otherwise saturated carbon chain. Using a newly developed first-principles approach, we attribute the decrease in conductance to charge localization at the peptide bond, which reduces the energy of the frontier orbitals relative to the Fermi energy and the electronic coupling to the leads, lowering the tunneling probability. Crucially, this manifests as an increase in conductance decay of peptide backbones with increasing length when compared with alkanes."}],"type":"journal_article","publication_identifier":{"eissn":["1948-7185"]},"main_file_link":[{"open_access":"1","url":"https://europepmc.org/article/med/29376375#free-full-text"}],"title":"Probing charge transport through peptide bonds","language":[{"iso":"eng"}],"OA_place":"repository","issue":"4","date_created":"2024-09-09T08:34:32Z","scopus_import":"1","intvolume":"         9","_id":"17934","page":"763-767","date_published":"2018-01-27T00:00:00Z","pmid":1,"article_type":"letter_note","publisher":"American Chemical Society","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","extern":"1"},{"external_id":{"pmid":["27934052"]},"citation":{"chicago":"Borges, Anders, E-Dean Fung, Fay Ng, Latha Venkataraman, and Gemma C. Solomon. “Probing the Conductance of the σ-System of Bipyridine Using Destructive Interference.” <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society, 2016. <a href=\"https://doi.org/10.1021/acs.jpclett.6b02494\">https://doi.org/10.1021/acs.jpclett.6b02494</a>.","ista":"Borges A, Fung E-D, Ng F, Venkataraman L, Solomon GC. 2016. Probing the conductance of the σ-system of bipyridine using destructive interference. The Journal of Physical Chemistry Letters. 7(23), 4825–4829.","short":"A. Borges, E.-D. Fung, F. Ng, L. Venkataraman, G.C. Solomon, The Journal of Physical Chemistry Letters 7 (2016) 4825–4829.","mla":"Borges, Anders, et al. “Probing the Conductance of the σ-System of Bipyridine Using Destructive Interference.” <i>The Journal of Physical Chemistry Letters</i>, vol. 7, no. 23, American Chemical Society, 2016, pp. 4825–29, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.6b02494\">10.1021/acs.jpclett.6b02494</a>.","ama":"Borges A, Fung E-D, Ng F, Venkataraman L, Solomon GC. Probing the conductance of the σ-system of bipyridine using destructive interference. <i>The Journal of Physical Chemistry Letters</i>. 2016;7(23):4825-4829. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.6b02494\">10.1021/acs.jpclett.6b02494</a>","apa":"Borges, A., Fung, E.-D., Ng, F., Venkataraman, L., &#38; Solomon, G. C. (2016). Probing the conductance of the σ-system of bipyridine using destructive interference. <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jpclett.6b02494\">https://doi.org/10.1021/acs.jpclett.6b02494</a>","ieee":"A. Borges, E.-D. Fung, F. Ng, L. Venkataraman, and G. C. Solomon, “Probing the conductance of the σ-system of bipyridine using destructive interference,” <i>The Journal of Physical Chemistry Letters</i>, vol. 7, no. 23. American Chemical Society, pp. 4825–4829, 2016."},"year":"2016","publication":"The Journal of Physical Chemistry Letters","month":"11","date_updated":"2024-12-18T08:47:29Z","doi":"10.1021/acs.jpclett.6b02494","publication_status":"published","status":"public","oa_version":"None","OA_type":"closed access","article_processing_charge":"No","day":"10","volume":7,"extern":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_type":"letter_note","publisher":"American Chemical Society","scopus_import":"1","issue":"23","date_created":"2024-09-09T09:22:48Z","language":[{"iso":"eng"}],"date_published":"2016-11-10T00:00:00Z","pmid":1,"page":"4825-4829","_id":"17954","intvolume":"         7","publication_identifier":{"eissn":["1948-7185"]},"type":"journal_article","title":"Probing the conductance of the σ-system of bipyridine using destructive interference","author":[{"last_name":"Borges","first_name":"Anders","full_name":"Borges, Anders"},{"first_name":"E-Dean","last_name":"Fung","full_name":"Fung, E-Dean"},{"first_name":"Fay","last_name":"Ng","full_name":"Ng, Fay"},{"full_name":"Venkataraman, Latha","orcid":"0000-0002-6957-6089","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","first_name":"Latha","last_name":"Venkataraman"},{"first_name":"Gemma C.","last_name":"Solomon","full_name":"Solomon, Gemma C."}],"abstract":[{"lang":"eng","text":"Guidelines to predict trends in the electrical conductance of molecules have been developed for the π-system of conjugated systems. Little is known, however, about the conductance of the underlying σ-systems because the π-system usually dominates the transport. Here we study a family of bipyridine-based molecules using STM-break junction experiments and density functional theory transport calculations. We use different lengths and substitution patterns to probe the role of both the σ-system and the π-system in controlling conductance. By exploiting the destructive interference feature found in the π-system of the meta-coupled six-membered aromatic rings, we show that the conductance of the σ-system of a meta-coupled molecule can be probed directly and can even exceed that of its para-coupled analog. These results add to the understanding of the conductance through the chemically hidden σ-electrons."}],"quality_controlled":"1"},{"language":[{"iso":"eng"}],"date_created":"2021-07-19T08:57:32Z","issue":"12","scopus_import":"1","intvolume":"         7","_id":"9681","page":"2210-2215","date_published":"2016-06-16T00:00:00Z","pmid":1,"article_type":"letter_note","publisher":"American Chemical Society","extern":"1","user_id":"6785fbc1-c503-11eb-8a32-93094b40e1cf","author":[{"full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","first_name":"Bingqing","orcid":"0000-0002-3584-9632","last_name":"Cheng"},{"full_name":"Behler, Jörg","last_name":"Behler","first_name":"Jörg"},{"full_name":"Ceriotti, Michele","last_name":"Ceriotti","first_name":"Michele"}],"quality_controlled":"1","abstract":[{"lang":"eng","text":"One of the most prominent consequences of the quantum nature of light atomic nuclei is that their kinetic energy does not follow a Maxwell–Boltzmann distribution. Deep inelastic neutron scattering (DINS) experiments can measure this effect. Thus, the nuclear quantum kinetic energy can be probed directly in both ordered and disordered samples. However, the relation between the quantum kinetic energy and the atomic environment is a very indirect one, and cross-validation with theoretical modeling is therefore urgently needed. Here, we use state of the art path integral molecular dynamics techniques to compute the kinetic energy of hydrogen and oxygen nuclei in liquid, solid, and gas-phase water close to the triple point, comparing three different interatomic potentials and validating our results against equilibrium isotope fractionation measurements. We will then show how accurate simulations can draw a link between extremely precise fractionation experiments and DINS, therefore establishing a reliable benchmark for future measurements and providing key insights to increase further the accuracy of interatomic potentials for water."}],"type":"journal_article","publication_identifier":{"eissn":["1948-7185"]},"title":"Nuclear quantum effects in water at the triple point: Using theory as a link between experiments","month":"06","publication":"The Journal of Physical Chemistry Letters","year":"2016","citation":{"apa":"Cheng, B., Behler, J., &#38; Ceriotti, M. (2016). Nuclear quantum effects in water at the triple point: Using theory as a link between experiments. <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jpclett.6b00729\">https://doi.org/10.1021/acs.jpclett.6b00729</a>","ama":"Cheng B, Behler J, Ceriotti M. Nuclear quantum effects in water at the triple point: Using theory as a link between experiments. <i>The Journal of Physical Chemistry Letters</i>. 2016;7(12):2210-2215. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.6b00729\">10.1021/acs.jpclett.6b00729</a>","chicago":"Cheng, Bingqing, Jörg Behler, and Michele Ceriotti. “Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link between Experiments.” <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society, 2016. <a href=\"https://doi.org/10.1021/acs.jpclett.6b00729\">https://doi.org/10.1021/acs.jpclett.6b00729</a>.","mla":"Cheng, Bingqing, et al. “Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link between Experiments.” <i>The Journal of Physical Chemistry Letters</i>, vol. 7, no. 12, American Chemical Society, 2016, pp. 2210–15, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.6b00729\">10.1021/acs.jpclett.6b00729</a>.","short":"B. Cheng, J. Behler, M. Ceriotti, The Journal of Physical Chemistry Letters 7 (2016) 2210–2215.","ista":"Cheng B, Behler J, Ceriotti M. 2016. Nuclear quantum effects in water at the triple point: Using theory as a link between experiments. The Journal of Physical Chemistry Letters. 7(12), 2210–2215.","ieee":"B. Cheng, J. Behler, and M. Ceriotti, “Nuclear quantum effects in water at the triple point: Using theory as a link between experiments,” <i>The Journal of Physical Chemistry Letters</i>, vol. 7, no. 12. American Chemical Society, pp. 2210–2215, 2016."},"external_id":{"pmid":["27203358"]},"oa_version":"None","volume":7,"day":"16","article_processing_charge":"No","date_updated":"2023-02-23T14:04:49Z","status":"public","publication_status":"published","doi":"10.1021/acs.jpclett.6b00729"},{"quality_controlled":"1","abstract":[{"text":"We measure the conductance of single Au−molecule−Au junctions with a series of air-stable diphenylphosphine-terminated molecules using the scanning tunneling microscope-based break junction technique. Thousands of conductance versus displacement traces collected for each molecule are used to statistically analyze junction conductance and evolution upon elongation. Measured conductances for a series of alkane-based molecules exhibit an exponential decrease with increasing length, as expected for saturated molecules, with a tunneling decay constant of 0.98 ± 0.04. Measurements of junction elongation indicate strong metal−molecule binding, with a length that increases with the number of methylene groups in the backbone. Measured conductance histograms for four molecules with short, unsaturated backbones (e.g., benzene) are much broader with less well-defined peaks. These measurements are supported by density function theory calculations. The phosphine binds selectively to under-coordinated gold atoms through a donor−acceptor bond with a binding energy of about 1 eV. The calculated tunnel coupling correlates very well with experiment.","lang":"eng"}],"author":[{"full_name":"Parameswaran, R.","last_name":"Parameswaran","first_name":"R."},{"full_name":"Widawsky, J. R.","first_name":"J. R.","last_name":"Widawsky"},{"first_name":"H.","last_name":"Vázquez","full_name":"Vázquez, H."},{"last_name":"Park","first_name":"Y. S.","full_name":"Park, Y. S."},{"full_name":"Boardman, B. M.","first_name":"B. M.","last_name":"Boardman"},{"last_name":"Nuckolls","first_name":"C.","full_name":"Nuckolls, C."},{"full_name":"Steigerwald, M. L.","first_name":"M. L.","last_name":"Steigerwald"},{"full_name":"Hybertsen, M. S.","first_name":"M. S.","last_name":"Hybertsen"},{"full_name":"Venkataraman, Latha","first_name":"Latha","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","orcid":"0000-0002-6957-6089","last_name":"Venkataraman"}],"title":"Reliable formation of single molecule junctions with air-stable diphenylphosphine linkers","type":"journal_article","publication_identifier":{"eissn":["1948-7185"]},"_id":"18023","intvolume":"         1","page":"2114-2119","date_published":"2010-06-22T00:00:00Z","language":[{"iso":"eng"}],"issue":"14","date_created":"2024-09-09T12:59:13Z","scopus_import":"1","publisher":"American Chemical Society","article_type":"letter_note","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","extern":"1","volume":1,"article_processing_charge":"No","day":"22","OA_type":"closed access","oa_version":"None","status":"public","publication_status":"published","doi":"10.1021/jz100656s","date_updated":"2025-01-03T10:01:10Z","publication":"The Journal of Physical Chemistry Letters","month":"06","year":"2010","citation":{"ieee":"R. Parameswaran <i>et al.</i>, “Reliable formation of single molecule junctions with air-stable diphenylphosphine linkers,” <i>The Journal of Physical Chemistry Letters</i>, vol. 1, no. 14. American Chemical Society, pp. 2114–2119, 2010.","ama":"Parameswaran R, Widawsky JR, Vázquez H, et al. Reliable formation of single molecule junctions with air-stable diphenylphosphine linkers. <i>The Journal of Physical Chemistry Letters</i>. 2010;1(14):2114-2119. doi:<a href=\"https://doi.org/10.1021/jz100656s\">10.1021/jz100656s</a>","apa":"Parameswaran, R., Widawsky, J. R., Vázquez, H., Park, Y. S., Boardman, B. M., Nuckolls, C., … Venkataraman, L. (2010). Reliable formation of single molecule junctions with air-stable diphenylphosphine linkers. <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/jz100656s\">https://doi.org/10.1021/jz100656s</a>","chicago":"Parameswaran, R., J. R. Widawsky, H. Vázquez, Y. S. Park, B. M. Boardman, C. Nuckolls, M. L. Steigerwald, M. S. Hybertsen, and Latha Venkataraman. “Reliable Formation of Single Molecule Junctions with Air-Stable Diphenylphosphine Linkers.” <i>The Journal of Physical Chemistry Letters</i>. American Chemical Society, 2010. <a href=\"https://doi.org/10.1021/jz100656s\">https://doi.org/10.1021/jz100656s</a>.","ista":"Parameswaran R, Widawsky JR, Vázquez H, Park YS, Boardman BM, Nuckolls C, Steigerwald ML, Hybertsen MS, Venkataraman L. 2010. Reliable formation of single molecule junctions with air-stable diphenylphosphine linkers. The Journal of Physical Chemistry Letters. 1(14), 2114–2119.","mla":"Parameswaran, R., et al. “Reliable Formation of Single Molecule Junctions with Air-Stable Diphenylphosphine Linkers.” <i>The Journal of Physical Chemistry Letters</i>, vol. 1, no. 14, American Chemical Society, 2010, pp. 2114–19, doi:<a href=\"https://doi.org/10.1021/jz100656s\">10.1021/jz100656s</a>.","short":"R. Parameswaran, J.R. Widawsky, H. Vázquez, Y.S. Park, B.M. Boardman, C. Nuckolls, M.L. Steigerwald, M.S. Hybertsen, L. Venkataraman, The Journal of Physical Chemistry Letters 1 (2010) 2114–2119."}}]