[{"doi":"10.1063/5.0165806","language":[{"iso":"eng"}],"year":"2023","publisher":"AIP Publishing","type":"journal_article","author":[{"full_name":"Al Hyder, Ragheed","first_name":"Ragheed","id":"d1c405be-ae15-11ed-8510-ccf53278162e","last_name":"Al Hyder"},{"last_name":"Cappellaro","id":"9d13b3cb-30a2-11eb-80dc-f772505e8660","orcid":"0000-0001-6110-2359","first_name":"Alberto","full_name":"Cappellaro, Alberto"},{"full_name":"Lemeshko, Mikhail","first_name":"Mikhail","orcid":"0000-0002-6990-7802","last_name":"Lemeshko","id":"37CB05FA-F248-11E8-B48F-1D18A9856A87"},{"last_name":"Volosniev","id":"37D278BC-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0003-0393-5525","first_name":"Artem","full_name":"Volosniev, Artem"}],"_id":"14321","oa":1,"date_published":"2023-09-11T00:00:00Z","article_number":"104103","date_created":"2023-09-13T09:25:09Z","acknowledgement":"We thank Zhanybek Alpichshev, Mohammad Reza Safari, Binghai Yan, and Yossi Paltiel for enlightening discussions.\r\nM.L. acknowledges support from the European Research Council (ERC) Starting Grant No. 801770 (ANGULON). A. C. received funding from the European Union’s Horizon Europe research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 101062862 - NeqMolRot.","department":[{"_id":"MiLe"}],"pmid":1,"file_date_updated":"2023-09-13T09:34:20Z","article_processing_charge":"Yes (in subscription journal)","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","ddc":["530"],"intvolume":"       159","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"month":"09","publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"quality_controlled":"1","volume":159,"article_type":"original","date_updated":"2023-09-20T09:48:12Z","status":"public","day":"11","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"oa_version":"Published Version","publication_status":"published","abstract":[{"lang":"eng","text":"We demonstrate the possibility of a coupling between the magnetization direction of a ferromagnet and the tilting angle of adsorbed achiral molecules. To illustrate the mechanism of the coupling, we analyze a minimal Stoner model that includes Rashba spin–orbit coupling due to the electric field on the surface of the ferromagnet. The proposed mechanism allows us to study magnetic anisotropy of the system with an extended Stoner–Wohlfarth model and argue that adsorbed achiral molecules can change magnetocrystalline anisotropy of the substrate. Our research aims to motivate further experimental studies of the current-free chirality induced spin selectivity effect involving both enantiomers."}],"ec_funded":1,"arxiv":1,"citation":{"chicago":"Al Hyder, Ragheed, Alberto Cappellaro, Mikhail Lemeshko, and Artem Volosniev. “Achiral Dipoles on a Ferromagnet Can Affect Its Magnetization Direction.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2023. <a href=\"https://doi.org/10.1063/5.0165806\">https://doi.org/10.1063/5.0165806</a>.","ieee":"R. Al Hyder, A. Cappellaro, M. Lemeshko, and A. Volosniev, “Achiral dipoles on a ferromagnet can affect its magnetization direction,” <i>The Journal of Chemical Physics</i>, vol. 159, no. 10. AIP Publishing, 2023.","apa":"Al Hyder, R., Cappellaro, A., Lemeshko, M., &#38; Volosniev, A. (2023). Achiral dipoles on a ferromagnet can affect its magnetization direction. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0165806\">https://doi.org/10.1063/5.0165806</a>","short":"R. Al Hyder, A. Cappellaro, M. Lemeshko, A. Volosniev, The Journal of Chemical Physics 159 (2023).","ista":"Al Hyder R, Cappellaro A, Lemeshko M, Volosniev A. 2023. Achiral dipoles on a ferromagnet can affect its magnetization direction. The Journal of Chemical Physics. 159(10), 104103.","mla":"Al Hyder, Ragheed, et al. “Achiral Dipoles on a Ferromagnet Can Affect Its Magnetization Direction.” <i>The Journal of Chemical Physics</i>, vol. 159, no. 10, 104103, AIP Publishing, 2023, doi:<a href=\"https://doi.org/10.1063/5.0165806\">10.1063/5.0165806</a>.","ama":"Al Hyder R, Cappellaro A, Lemeshko M, Volosniev A. Achiral dipoles on a ferromagnet can affect its magnetization direction. <i>The Journal of Chemical Physics</i>. 2023;159(10). doi:<a href=\"https://doi.org/10.1063/5.0165806\">10.1063/5.0165806</a>"},"project":[{"_id":"bd7b5202-d553-11ed-ba76-9b1c1b258338","name":"Non-equilibrium Field Theory of Molecular Rotations","grant_number":"101062862"},{"call_identifier":"H2020","grant_number":"801770","_id":"2688CF98-B435-11E9-9278-68D0E5697425","name":"Angulon: physics and applications of a new quasiparticle"}],"scopus_import":"1","issue":"10","has_accepted_license":"1","publication":"The Journal of Chemical Physics","title":"Achiral dipoles on a ferromagnet can affect its magnetization direction","file":[{"file_name":"104103_1_5.0165806.pdf","file_size":5749653,"file_id":"14322","checksum":"507ab65ab29e2c987c94cabad7c5370b","date_created":"2023-09-13T09:34:20Z","success":1,"date_updated":"2023-09-13T09:34:20Z","creator":"acappell","access_level":"open_access","content_type":"application/pdf","relation":"main_file"}],"external_id":{"pmid":["37694742"],"arxiv":["2306.17592"]}},{"keyword":["Physical and Theoretical Chemistry"],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_processing_charge":"No","department":[{"_id":"StFr"}],"citation":{"chicago":"Archer, Lynden A., Peter G. Bruce, Ernesto J. Calvo, Daniel Dewar, James H. J. Ellison, Stefan Alexander Freunberger, Xiangwen Gao, et al. “Towards Practical Metal–Oxygen Batteries: General Discussion.” <i>Faraday Discussions</i>. Royal Society of Chemistry, 2023. <a href=\"https://doi.org/10.1039/d3fd90062b\">https://doi.org/10.1039/d3fd90062b</a>.","ieee":"L. A. Archer <i>et al.</i>, “Towards practical metal–oxygen batteries: General discussion,” <i>Faraday Discussions</i>. Royal Society of Chemistry, 2023.","short":"L.A. Archer, P.G. Bruce, E.J. Calvo, D. Dewar, J.H.J. Ellison, S.A. Freunberger, X. Gao, L.J. Hardwick, G. Horwitz, J. Janek, L.R. Johnson, J.W. Jordan, S. Matsuda, S. Menkin, S. Mondal, Q. Qiu, T. Samarakoon, I. Temprano, K. Uosaki, G. Vailaya, E.D. Wachsman, Y. Wu, S. Ye, Faraday Discussions (2023).","apa":"Archer, L. A., Bruce, P. G., Calvo, E. J., Dewar, D., Ellison, J. H. J., Freunberger, S. A., … Ye, S. (2023). Towards practical metal–oxygen batteries: General discussion. <i>Faraday Discussions</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/d3fd90062b\">https://doi.org/10.1039/d3fd90062b</a>","ista":"Archer LA, Bruce PG, Calvo EJ, Dewar D, Ellison JHJ, Freunberger SA, Gao X, Hardwick LJ, Horwitz G, Janek J, Johnson LR, Jordan JW, Matsuda S, Menkin S, Mondal S, Qiu Q, Samarakoon T, Temprano I, Uosaki K, Vailaya G, Wachsman ED, Wu Y, Ye S. 2023. Towards practical metal–oxygen batteries: General discussion. Faraday Discussions.","mla":"Archer, Lynden A., et al. “Towards Practical Metal–Oxygen Batteries: General Discussion.” <i>Faraday Discussions</i>, Royal Society of Chemistry, 2023, doi:<a href=\"https://doi.org/10.1039/d3fd90062b\">10.1039/d3fd90062b</a>.","ama":"Archer LA, Bruce PG, Calvo EJ, et al. Towards practical metal–oxygen batteries: General discussion. <i>Faraday Discussions</i>. 2023. doi:<a href=\"https://doi.org/10.1039/d3fd90062b\">10.1039/d3fd90062b</a>"},"date_created":"2023-12-20T10:48:09Z","title":"Towards practical metal–oxygen batteries: General discussion","article_type":"review","publication":"Faraday Discussions","publication_identifier":{"eissn":["1364-5498"],"issn":["1359-6640"]},"quality_controlled":"1","month":"12","type":"journal_article","status":"public","year":"2023","date_updated":"2023-12-20T11:54:06Z","publisher":"Royal Society of Chemistry","doi":"10.1039/d3fd90062b","language":[{"iso":"eng"}],"day":"19","date_published":"2023-12-19T00:00:00Z","publication_status":"epub_ahead","oa_version":"None","_id":"14701","author":[{"last_name":"Archer","full_name":"Archer, Lynden A.","first_name":"Lynden A."},{"full_name":"Bruce, Peter G.","first_name":"Peter G.","last_name":"Bruce"},{"last_name":"Calvo","full_name":"Calvo, Ernesto J.","first_name":"Ernesto J."},{"last_name":"Dewar","first_name":"Daniel","full_name":"Dewar, Daniel"},{"last_name":"Ellison","full_name":"Ellison, James H. J.","first_name":"James H. J."},{"id":"A8CA28E6-CE23-11E9-AD2D-EC27E6697425","last_name":"Freunberger","orcid":"0000-0003-2902-5319","full_name":"Freunberger, Stefan Alexander","first_name":"Stefan Alexander"},{"last_name":"Gao","first_name":"Xiangwen","full_name":"Gao, Xiangwen"},{"last_name":"Hardwick","full_name":"Hardwick, Laurence J.","first_name":"Laurence J."},{"full_name":"Horwitz, Gabriela","first_name":"Gabriela","last_name":"Horwitz"},{"last_name":"Janek","full_name":"Janek, Jürgen","first_name":"Jürgen"},{"full_name":"Johnson, Lee R.","first_name":"Lee R.","last_name":"Johnson"},{"last_name":"Jordan","full_name":"Jordan, Jack W.","first_name":"Jack W."},{"first_name":"Shoichi","full_name":"Matsuda, Shoichi","last_name":"Matsuda"},{"last_name":"Menkin","full_name":"Menkin, Svetlana","first_name":"Svetlana"},{"full_name":"Mondal, Soumyadip","first_name":"Soumyadip","id":"d25d21ef-dc8d-11ea-abe3-ec4576307f48","last_name":"Mondal"},{"last_name":"Qiu","first_name":"Qianyuan","full_name":"Qiu, Qianyuan"},{"last_name":"Samarakoon","full_name":"Samarakoon, Thukshan","first_name":"Thukshan"},{"full_name":"Temprano, Israel","first_name":"Israel","last_name":"Temprano"},{"full_name":"Uosaki, Kohei","first_name":"Kohei","last_name":"Uosaki"},{"first_name":"Ganesh","full_name":"Vailaya, Ganesh","last_name":"Vailaya"},{"last_name":"Wachsman","full_name":"Wachsman, Eric D.","first_name":"Eric D."},{"full_name":"Wu, Yiying","first_name":"Yiying","last_name":"Wu"},{"full_name":"Ye, Shen","first_name":"Shen","last_name":"Ye"}]},{"article_processing_charge":"No","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","keyword":["Physical and Theoretical Chemistry"],"date_created":"2023-12-20T10:49:43Z","department":[{"_id":"StFr"}],"citation":{"ieee":"G. A. Attard <i>et al.</i>, “Materials for stable metal–oxygen battery cathodes: general discussion,” <i>Faraday Discussions</i>. Royal Society of Chemistry, 2023.","chicago":"Attard, Gary A., Ernesto J. Calvo, Larry A. Curtiss, Daniel Dewar, James H. J. Ellison, Xiangwen Gao, Clare P. Grey, et al. “Materials for Stable Metal–Oxygen Battery Cathodes: General Discussion.” <i>Faraday Discussions</i>. Royal Society of Chemistry, 2023. <a href=\"https://doi.org/10.1039/d3fd90059b\">https://doi.org/10.1039/d3fd90059b</a>.","ama":"Attard GA, Calvo EJ, Curtiss LA, et al. Materials for stable metal–oxygen battery cathodes: general discussion. <i>Faraday Discussions</i>. 2023. doi:<a href=\"https://doi.org/10.1039/d3fd90059b\">10.1039/d3fd90059b</a>","short":"G.A. Attard, E.J. Calvo, L.A. Curtiss, D. Dewar, J.H.J. Ellison, X. Gao, C.P. Grey, L.J. Hardwick, G. Horwitz, J. Janek, L.R. Johnson, J.W. Jordan, S. Matsuda, S. Mondal, A.R. Neale, N. Ortiz-Vitoriano, I. Temprano, G. Vailaya, E.D. Wachsman, H.-H. Wang, Y. Wu, S. Ye, Faraday Discussions (2023).","apa":"Attard, G. A., Calvo, E. J., Curtiss, L. A., Dewar, D., Ellison, J. H. J., Gao, X., … Ye, S. (2023). Materials for stable metal–oxygen battery cathodes: general discussion. <i>Faraday Discussions</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/d3fd90059b\">https://doi.org/10.1039/d3fd90059b</a>","ista":"Attard GA, Calvo EJ, Curtiss LA, Dewar D, Ellison JHJ, Gao X, Grey CP, Hardwick LJ, Horwitz G, Janek J, Johnson LR, Jordan JW, Matsuda S, Mondal S, Neale AR, Ortiz-Vitoriano N, Temprano I, Vailaya G, Wachsman ED, Wang H-H, Wu Y, Ye S. 2023. Materials for stable metal–oxygen battery cathodes: general discussion. Faraday Discussions.","mla":"Attard, Gary A., et al. “Materials for Stable Metal–Oxygen Battery Cathodes: General Discussion.” <i>Faraday Discussions</i>, Royal Society of Chemistry, 2023, doi:<a href=\"https://doi.org/10.1039/d3fd90059b\">10.1039/d3fd90059b</a>."},"publication":"Faraday Discussions","title":"Materials for stable metal–oxygen battery cathodes: general discussion","article_type":"review","month":"12","publication_identifier":{"eissn":["1364-5498"],"issn":["1359-6640"]},"quality_controlled":"1","status":"public","type":"journal_article","doi":"10.1039/d3fd90059b","language":[{"iso":"eng"}],"year":"2023","date_updated":"2023-12-20T11:58:12Z","publisher":"Royal Society of Chemistry","day":"18","oa_version":"None","publication_status":"epub_ahead","date_published":"2023-12-18T00:00:00Z","author":[{"first_name":"Gary A.","full_name":"Attard, Gary A.","last_name":"Attard"},{"full_name":"Calvo, Ernesto J.","first_name":"Ernesto J.","last_name":"Calvo"},{"last_name":"Curtiss","first_name":"Larry A.","full_name":"Curtiss, Larry A."},{"first_name":"Daniel","full_name":"Dewar, Daniel","last_name":"Dewar"},{"first_name":"James H. J.","full_name":"Ellison, James H. J.","last_name":"Ellison"},{"last_name":"Gao","full_name":"Gao, Xiangwen","first_name":"Xiangwen"},{"last_name":"Grey","first_name":"Clare P.","full_name":"Grey, Clare P."},{"first_name":"Laurence J.","full_name":"Hardwick, Laurence J.","last_name":"Hardwick"},{"full_name":"Horwitz, Gabriela","first_name":"Gabriela","last_name":"Horwitz"},{"last_name":"Janek","first_name":"Juergen","full_name":"Janek, Juergen"},{"full_name":"Johnson, Lee R.","first_name":"Lee R.","last_name":"Johnson"},{"full_name":"Jordan, Jack W.","first_name":"Jack W.","last_name":"Jordan"},{"last_name":"Matsuda","full_name":"Matsuda, Shoichi","first_name":"Shoichi"},{"full_name":"Mondal, Soumyadip","first_name":"Soumyadip","last_name":"Mondal","id":"d25d21ef-dc8d-11ea-abe3-ec4576307f48"},{"full_name":"Neale, Alex R.","first_name":"Alex R.","last_name":"Neale"},{"full_name":"Ortiz-Vitoriano, Nagore","first_name":"Nagore","last_name":"Ortiz-Vitoriano"},{"last_name":"Temprano","full_name":"Temprano, Israel","first_name":"Israel"},{"last_name":"Vailaya","full_name":"Vailaya, Ganesh","first_name":"Ganesh"},{"last_name":"Wachsman","first_name":"Eric D.","full_name":"Wachsman, Eric D."},{"full_name":"Wang, Hsien-Hau","first_name":"Hsien-Hau","last_name":"Wang"},{"last_name":"Wu","first_name":"Yiying","full_name":"Wu, Yiying"},{"first_name":"Shen","full_name":"Ye, Shen","last_name":"Ye"}],"_id":"14702"},{"publication":"International Journal of Molecular Sciences","external_id":{"isi":["001113792600001"],"pmid":["38003717"]},"file":[{"file_name":"2023_IJMS_Teplova.pdf","file_size":2637784,"file_id":"14791","date_created":"2024-01-10T13:39:42Z","checksum":"4df7d206ba022b7f54eff1f0aec1659a","date_updated":"2024-01-10T13:39:42Z","success":1,"creator":"dernst","access_level":"open_access","relation":"main_file","content_type":"application/pdf"}],"title":"Phytaspase Is capable of detaching the endoplasmic reticulum retrieval signal from tobacco calreticulin-3","citation":{"ieee":"A. Teplova <i>et al.</i>, “Phytaspase Is capable of detaching the endoplasmic reticulum retrieval signal from tobacco calreticulin-3,” <i>International Journal of Molecular Sciences</i>, vol. 24, no. 22. MDPI, 2023.","chicago":"Teplova, Anastasiia, Artemii A. Pigidanov, Marina V. Serebryakova, Sergei A. Golyshev, Raisa A. Galiullina, Nina V. Chichkova, and Andrey B. Vartapetian. “Phytaspase Is Capable of Detaching the Endoplasmic Reticulum Retrieval Signal from Tobacco Calreticulin-3.” <i>International Journal of Molecular Sciences</i>. MDPI, 2023. <a href=\"https://doi.org/10.3390/ijms242216527\">https://doi.org/10.3390/ijms242216527</a>.","ama":"Teplova A, Pigidanov AA, Serebryakova MV, et al. Phytaspase Is capable of detaching the endoplasmic reticulum retrieval signal from tobacco calreticulin-3. <i>International Journal of Molecular Sciences</i>. 2023;24(22). doi:<a href=\"https://doi.org/10.3390/ijms242216527\">10.3390/ijms242216527</a>","short":"A. Teplova, A.A. Pigidanov, M.V. Serebryakova, S.A. Golyshev, R.A. Galiullina, N.V. Chichkova, A.B. Vartapetian, International Journal of Molecular Sciences 24 (2023).","ista":"Teplova A, Pigidanov AA, Serebryakova MV, Golyshev SA, Galiullina RA, Chichkova NV, Vartapetian AB. 2023. Phytaspase Is capable of detaching the endoplasmic reticulum retrieval signal from tobacco calreticulin-3. International Journal of Molecular Sciences. 24(22), 16527.","mla":"Teplova, Anastasiia, et al. “Phytaspase Is Capable of Detaching the Endoplasmic Reticulum Retrieval Signal from Tobacco Calreticulin-3.” <i>International Journal of Molecular Sciences</i>, vol. 24, no. 22, 16527, MDPI, 2023, doi:<a href=\"https://doi.org/10.3390/ijms242216527\">10.3390/ijms242216527</a>.","apa":"Teplova, A., Pigidanov, A. A., Serebryakova, M. V., Golyshev, S. A., Galiullina, R. A., Chichkova, N. V., &#38; Vartapetian, A. B. (2023). Phytaspase Is capable of detaching the endoplasmic reticulum retrieval signal from tobacco calreticulin-3. <i>International Journal of Molecular Sciences</i>. MDPI. <a href=\"https://doi.org/10.3390/ijms242216527\">https://doi.org/10.3390/ijms242216527</a>"},"issue":"22","has_accepted_license":"1","oa_version":"Published Version","publication_status":"published","day":"01","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"abstract":[{"lang":"eng","text":"Soluble chaperones residing in the endoplasmic reticulum (ER) play vitally important roles in folding and quality control of newly synthesized proteins that transiently pass through the ER en route to their final destinations. These soluble residents of the ER are themselves endowed with an ER retrieval signal that enables the cell to bring the escaped residents back from the Golgi. Here, by using purified proteins, we showed that Nicotiana tabacum phytaspase, a plant aspartate-specific protease, introduces two breaks at the C-terminus of the N. tabacum ER resident calreticulin-3. These cleavages resulted in removal of either a dipeptide or a hexapeptide from the C-terminus of calreticulin-3 encompassing part or all of the ER retrieval signal. Consistently, expression of the calreticulin-3 derivative mimicking the phytaspase cleavage product in Nicotiana benthamiana cells demonstrated loss of the ER accumulation of the protein. Notably, upon its escape from the ER, calreticulin-3 was further processed by an unknown protease(s) to generate the free N-terminal (N) domain of calreticulin-3, which was ultimately secreted into the apoplast. Our study thus identified a specific proteolytic enzyme capable of precise detachment of the ER retrieval signal from a plant ER resident protein, with implications for the further fate of the escaped resident."}],"date_updated":"2024-01-10T13:41:10Z","status":"public","month":"11","quality_controlled":"1","publication_identifier":{"issn":["1422-0067"]},"isi":1,"volume":24,"article_type":"original","article_number":"16527","date_created":"2024-01-10T09:24:35Z","pmid":1,"department":[{"_id":"JiFr"}],"acknowledgement":"We thank C.U.T. Hellen for critically reading the manuscript. The MALDI MS facility and CLSM became available to us in the framework of Moscow State University Development Programs PNG 5.13 and PNR 5.13.\r\nThis work was funded by the Russian Science Foundation, grant numbers 19-14-00010 and 22-14-00071.","article_processing_charge":"Yes","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","ddc":["580"],"file_date_updated":"2024-01-10T13:39:42Z","keyword":["Inorganic Chemistry","Organic Chemistry","Physical and Theoretical Chemistry","Computer Science Applications","Spectroscopy","Molecular Biology","General Medicine","Catalysis"],"intvolume":"        24","author":[{"id":"e3736151-106c-11ec-b916-c2558e2762c6","last_name":"Teplova","first_name":"Anastasiia","full_name":"Teplova, Anastasiia"},{"first_name":"Artemii A.","full_name":"Pigidanov, Artemii A.","last_name":"Pigidanov"},{"full_name":"Serebryakova, Marina V.","first_name":"Marina V.","last_name":"Serebryakova"},{"last_name":"Golyshev","first_name":"Sergei A.","full_name":"Golyshev, Sergei A."},{"last_name":"Galiullina","first_name":"Raisa A.","full_name":"Galiullina, Raisa A."},{"first_name":"Nina V.","full_name":"Chichkova, Nina V.","last_name":"Chichkova"},{"full_name":"Vartapetian, Andrey B.","first_name":"Andrey B.","last_name":"Vartapetian"}],"oa":1,"_id":"14776","date_published":"2023-11-01T00:00:00Z","language":[{"iso":"eng"}],"doi":"10.3390/ijms242216527","publisher":"MDPI","year":"2023","type":"journal_article"},{"main_file_link":[{"url":"https://doi.org/10.48550/arXiv.2312.15940","open_access":"1"}],"publication":"The Journal of Physical Chemistry B","title":"On kinetic constraints that catalysis imposes on elementary processes","external_id":{"isi":["001134068000001"],"arxiv":["2312.15940"]},"citation":{"ista":"Sakref Y, Muñoz Basagoiti M, Zeravcic Z, Rivoire O. 2023. On kinetic constraints that catalysis imposes on elementary processes. The Journal of Physical Chemistry B. 127(51), 10950–10959.","apa":"Sakref, Y., Muñoz Basagoiti, M., Zeravcic, Z., &#38; Rivoire, O. (2023). On kinetic constraints that catalysis imposes on elementary processes. <i>The Journal of Physical Chemistry B</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jpcb.3c04627\">https://doi.org/10.1021/acs.jpcb.3c04627</a>","short":"Y. Sakref, M. Muñoz Basagoiti, Z. Zeravcic, O. Rivoire, The Journal of Physical Chemistry B 127 (2023) 10950–10959.","mla":"Sakref, Yann, et al. “On Kinetic Constraints That Catalysis Imposes on Elementary Processes.” <i>The Journal of Physical Chemistry B</i>, vol. 127, no. 51, American Chemical Society, 2023, pp. 10950–59, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.3c04627\">10.1021/acs.jpcb.3c04627</a>.","ama":"Sakref Y, Muñoz Basagoiti M, Zeravcic Z, Rivoire O. On kinetic constraints that catalysis imposes on elementary processes. <i>The Journal of Physical Chemistry B</i>. 2023;127(51):10950-10959. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.3c04627\">10.1021/acs.jpcb.3c04627</a>","chicago":"Sakref, Yann, Maitane Muñoz Basagoiti, Zorana Zeravcic, and Olivier Rivoire. “On Kinetic Constraints That Catalysis Imposes on Elementary Processes.” <i>The Journal of Physical Chemistry B</i>. American Chemical Society, 2023. <a href=\"https://doi.org/10.1021/acs.jpcb.3c04627\">https://doi.org/10.1021/acs.jpcb.3c04627</a>.","ieee":"Y. Sakref, M. Muñoz Basagoiti, Z. Zeravcic, and O. Rivoire, “On kinetic constraints that catalysis imposes on elementary processes,” <i>The Journal of Physical Chemistry B</i>, vol. 127, no. 51. American Chemical Society, pp. 10950–10959, 2023."},"arxiv":1,"issue":"51","day":"13","page":"10950-10959","oa_version":"Preprint","publication_status":"published","abstract":[{"lang":"eng","text":"Catalysis, the acceleration of product formation by a substance that is left unchanged, typically results from multiple elementary processes, including diffusion of the reactants toward the catalyst, chemical steps, and release of the products. While efforts to design catalysts are often focused on accelerating the chemical reaction on the catalyst, catalysis is a global property of the catalytic cycle that involves all processes. These are controlled by both intrinsic parameters such as the composition and shape of the catalyst and extrinsic parameters such as the concentration of the chemical species at play. We examine here the conditions that catalysis imposes on the different steps of a reaction cycle and the respective role of intrinsic and extrinsic parameters of the system on the emergence of catalysis by using an approach based on first-passage times. We illustrate this approach for various decompositions of a catalytic cycle into elementary steps, including non-Markovian decompositions, which are useful when the presence and nature of intermediate states are a priori unknown. Our examples cover different types of reactions and clarify the constraints on elementary steps and the impact of species concentrations on catalysis."}],"date_updated":"2024-01-23T07:58:27Z","status":"public","month":"12","publication_identifier":{"eissn":["1520-5207"],"issn":["1520-6106"]},"quality_controlled":"1","isi":1,"article_type":"original","volume":127,"date_created":"2024-01-18T07:47:11Z","department":[{"_id":"AnSa"}],"acknowledgement":"We acknowledge funding from ANR-22-CE06-0037-02. This work has received funding from the European Unions Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 754387.","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_processing_charge":"No","intvolume":"       127","keyword":["Materials Chemistry","Surfaces","Coatings and Films","Physical and Theoretical Chemistry"],"author":[{"last_name":"Sakref","full_name":"Sakref, Yann","first_name":"Yann"},{"id":"1a8a7950-82cd-11ed-bd4f-9624c913a607","last_name":"Muñoz Basagoiti","orcid":"0000-0003-1483-1457","first_name":"Maitane","full_name":"Muñoz Basagoiti, Maitane"},{"last_name":"Zeravcic","full_name":"Zeravcic, Zorana","first_name":"Zorana"},{"full_name":"Rivoire, Olivier","first_name":"Olivier","last_name":"Rivoire"}],"_id":"14831","oa":1,"date_published":"2023-12-13T00:00:00Z","doi":"10.1021/acs.jpcb.3c04627","language":[{"iso":"eng"}],"year":"2023","publisher":"American Chemical Society","type":"journal_article"},{"language":[{"iso":"eng"}],"doi":"10.1021/acs.jpclett.3c01158","publisher":"American Chemical Society","year":"2023","type":"journal_article","author":[{"orcid":"0000-0001-8913-9719","id":"0c5ff007-2600-11ee-b896-98bd8d663294","last_name":"Wei","full_name":"Wei, Yujing","first_name":"Yujing"},{"first_name":"Artem","full_name":"Volosniev, Artem","orcid":"0000-0003-0393-5525","id":"37D278BC-F248-11E8-B48F-1D18A9856A87","last_name":"Volosniev"},{"first_name":"Dusan","full_name":"Lorenc, Dusan","last_name":"Lorenc","id":"40D8A3E6-F248-11E8-B48F-1D18A9856A87"},{"last_name":"Zhumekenov","first_name":"Ayan A.","full_name":"Zhumekenov, Ayan A."},{"last_name":"Bakr","first_name":"Osman M.","full_name":"Bakr, Osman M."},{"full_name":"Lemeshko, Mikhail","first_name":"Mikhail","last_name":"Lemeshko","id":"37CB05FA-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0002-6990-7802"},{"orcid":"0000-0002-7183-5203","id":"45E67A2A-F248-11E8-B48F-1D18A9856A87","last_name":"Alpichshev","first_name":"Zhanybek","full_name":"Alpichshev, Zhanybek"}],"oa":1,"_id":"13251","date_published":"2023-07-05T00:00:00Z","date_created":"2023-07-18T11:13:17Z","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.","department":[{"_id":"MiLe"},{"_id":"ZhAl"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_processing_charge":"Yes (via OA deal)","ddc":["530"],"file_date_updated":"2023-07-19T06:55:39Z","keyword":["General Materials Science","Physical and Theoretical Chemistry"],"intvolume":"        14","month":"07","quality_controlled":"1","publication_identifier":{"eissn":["1948-7185"]},"isi":1,"article_type":"original","volume":14,"date_updated":"2023-07-19T06:59:19Z","status":"public","oa_version":"Published Version","publication_status":"published","page":"6309-6314","day":"05","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"ec_funded":1,"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"}],"project":[{"grant_number":"801770","call_identifier":"H2020","_id":"2688CF98-B435-11E9-9278-68D0E5697425","name":"Angulon: physics and applications of a new quasiparticle"}],"citation":{"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>","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>.","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>","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.","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.","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.","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>."},"arxiv":1,"issue":"27","has_accepted_license":"1","publication":"The Journal of Physical Chemistry Letters","external_id":{"arxiv":["2304.14198"],"isi":["001022811500001"]},"file":[{"date_created":"2023-07-19T06:55:39Z","file_id":"13253","checksum":"c0c040063f06a51b9c463adc504f1a23","date_updated":"2023-07-19T06:55:39Z","success":1,"file_name":"2023_JourPhysChemistry_Wei.pdf","file_size":2121252,"access_level":"open_access","relation":"main_file","content_type":"application/pdf","creator":"dernst"}],"title":"Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites"},{"publication":"ChemCatChem","title":"In situ reaction monitoring in photocatalytic organic synthesis","main_file_link":[{"url":"https://doi.org/10.1002/cctc.202201583","open_access":"1"}],"scopus_import":"1","issue":"7","citation":{"ista":"Madani A, Pieber B. 2023. In situ reaction monitoring in photocatalytic organic synthesis. ChemCatChem. 15(7), e202201583.","mla":"Madani, Amiera, and Bartholomäus Pieber. “In Situ Reaction Monitoring in Photocatalytic Organic Synthesis.” <i>ChemCatChem</i>, vol. 15, no. 7, e202201583, Wiley, 2023, doi:<a href=\"https://doi.org/10.1002/cctc.202201583\">10.1002/cctc.202201583</a>.","short":"A. Madani, B. Pieber, ChemCatChem 15 (2023).","apa":"Madani, A., &#38; Pieber, B. (2023). In situ reaction monitoring in photocatalytic organic synthesis. <i>ChemCatChem</i>. Wiley. <a href=\"https://doi.org/10.1002/cctc.202201583\">https://doi.org/10.1002/cctc.202201583</a>","ama":"Madani A, Pieber B. In situ reaction monitoring in photocatalytic organic synthesis. <i>ChemCatChem</i>. 2023;15(7). doi:<a href=\"https://doi.org/10.1002/cctc.202201583\">10.1002/cctc.202201583</a>","chicago":"Madani, Amiera, and Bartholomäus Pieber. “In Situ Reaction Monitoring in Photocatalytic Organic Synthesis.” <i>ChemCatChem</i>. Wiley, 2023. <a href=\"https://doi.org/10.1002/cctc.202201583\">https://doi.org/10.1002/cctc.202201583</a>.","ieee":"A. Madani and B. Pieber, “In situ reaction monitoring in photocatalytic organic synthesis,” <i>ChemCatChem</i>, vol. 15, no. 7. Wiley, 2023."},"day":"06","publication_status":"published","oa_version":"Published Version","abstract":[{"lang":"eng","text":"Visible-light photocatalysis provides numerous useful methodologies for synthetic organic chemistry. However, the mechanisms of these reactions are often not fully understood. Common mechanistic experiments mainly aim to characterize excited state properties of photocatalysts and their interaction with other species. Recently, in situ reaction monitoring using dedicated techniques was shown to be well-suited for the identification of intermediates and to obtain kinetic insights, thereby providing more holistic pictures of the reactions of interest. This minireview surveys these technologies and discusses selected examples where reaction monitoring was used to elucidate the mechanism of photocatalytic reactions."}],"status":"public","date_updated":"2023-05-15T08:35:48Z","article_type":"original","volume":15,"month":"04","publication_identifier":{"issn":["1867-3880"],"eissn":["1867-3899"]},"quality_controlled":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","extern":"1","article_processing_charge":"No","intvolume":"        15","keyword":["Inorganic Chemistry","Organic Chemistry","Physical and Theoretical Chemistry","Catalysis"],"date_created":"2023-05-08T08:25:55Z","article_number":"e202201583","date_published":"2023-04-06T00:00:00Z","author":[{"full_name":"Madani, Amiera","first_name":"Amiera","last_name":"Madani"},{"orcid":"0000-0001-8689-388X","id":"93e5e5b2-0da6-11ed-8a41-af589a024726","last_name":"Pieber","first_name":"Bartholomäus","full_name":"Pieber, Bartholomäus"}],"_id":"12921","oa":1,"type":"journal_article","doi":"10.1002/cctc.202201583","language":[{"iso":"eng"}],"year":"2023","publisher":"Wiley"},{"_id":"13044","oa":1,"author":[{"id":"d25d21ef-dc8d-11ea-abe3-ec4576307f48","last_name":"Mondal","first_name":"Soumyadip","full_name":"Mondal, Soumyadip"},{"full_name":"Jethwa, Rajesh B","first_name":"Rajesh B","orcid":"0000-0002-0404-4356","last_name":"Jethwa","id":"4cc538d5-803f-11ed-ab7e-8139573aad8f"},{"full_name":"Pant, Bhargavi","first_name":"Bhargavi","last_name":"Pant","id":"50c64d4d-eb97-11eb-a6c2-d33e5e14f112"},{"orcid":"0000-0001-9843-3522","last_name":"Hauschild","id":"4E01D6B4-F248-11E8-B48F-1D18A9856A87","full_name":"Hauschild, Robert","first_name":"Robert"},{"first_name":"Stefan Alexander","full_name":"Freunberger, Stefan Alexander","id":"A8CA28E6-CE23-11E9-AD2D-EC27E6697425","last_name":"Freunberger","orcid":"0000-0003-2902-5319"}],"date_published":"2023-05-17T00:00:00Z","year":"2023","publisher":"Royal Society of Chemistry","doi":"10.1039/d3fd00088e","language":[{"iso":"eng"}],"type":"journal_article","publication_identifier":{"eissn":["1364-5498"],"issn":["1359-6640"]},"quality_controlled":"1","month":"05","article_type":"original","isi":1,"department":[{"_id":"StFr"},{"_id":"Bio"}],"date_created":"2023-05-22T06:53:34Z","keyword":["Physical and Theoretical Chemistry"],"article_processing_charge":"No","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","abstract":[{"text":"Singlet oxygen (1O2) formation is now recognised as a key aspect of non-aqueous oxygen redox chemistry. For identifying 1O2, chemical trapping via 9,10-dimethylanthracene (DMA) to form the endoperoxide (DMA-O2) has become the mainstay method due to its sensitivity, selectivity, and ease of use. While DMA has been shown to be selective for 1O2, rather than forming DMA-O2 with a wide variety of potentially reactive O-containing species, false positives might hypothetically be obtained in the presence of previously overlooked species. Here, we first give unequivocal direct spectroscopic proof by the 1O2-specific near infrared (NIR) emission at 1270 nm for the previously proposed 1O2 formation pathways, which centre around superoxide disproportionation. We then show that peroxocarbonates, common intermediates in metal-O2 and metal carbonate electrochemistry, do not produce false-positive DMA-O2. Moreover, we identify a previously unreported 1O2-forming pathway through the reaction of CO2 with superoxide. Overall, we give unequivocal proof for 1O2 formation in non-aqueous oxygen redox and show that chemical trapping with DMA is a reliable method to assess 1O2 formation.","lang":"eng"}],"day":"17","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by-nc/4.0/legalcode","name":"Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)","short":"CC BY-NC (4.0)","image":"/images/cc_by_nc.png"},"publication_status":"epub_ahead","oa_version":"Published Version","date_updated":"2023-12-13T11:19:07Z","license":"https://creativecommons.org/licenses/by-nc/4.0/","status":"public","main_file_link":[{"url":"https://doi.org/10.1039/d3fd00088e","open_access":"1"}],"title":"Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways and reliability of chemical probes","external_id":{"isi":["001070423500001"]},"publication":"Faraday Discussions","citation":{"ama":"Mondal S, Jethwa RB, Pant B, Hauschild R, Freunberger SA. Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways and reliability of chemical probes. <i>Faraday Discussions</i>. 2023. doi:<a href=\"https://doi.org/10.1039/d3fd00088e\">10.1039/d3fd00088e</a>","apa":"Mondal, S., Jethwa, R. B., Pant, B., Hauschild, R., &#38; Freunberger, S. A. (2023). Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways and reliability of chemical probes. <i>Faraday Discussions</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/d3fd00088e\">https://doi.org/10.1039/d3fd00088e</a>","ista":"Mondal S, Jethwa RB, Pant B, Hauschild R, Freunberger SA. 2023. Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways and reliability of chemical probes. Faraday Discussions.","short":"S. Mondal, R.B. Jethwa, B. Pant, R. Hauschild, S.A. Freunberger, Faraday Discussions (2023).","mla":"Mondal, Soumyadip, et al. “Singlet Oxygen in Non-Aqueous Oxygen Redox: Direct Spectroscopic Evidence for Formation Pathways and Reliability of Chemical Probes.” <i>Faraday Discussions</i>, Royal Society of Chemistry, 2023, doi:<a href=\"https://doi.org/10.1039/d3fd00088e\">10.1039/d3fd00088e</a>.","ieee":"S. Mondal, R. B. Jethwa, B. Pant, R. Hauschild, and S. A. Freunberger, “Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways and reliability of chemical probes,” <i>Faraday Discussions</i>. Royal Society of Chemistry, 2023.","chicago":"Mondal, Soumyadip, Rajesh B Jethwa, Bhargavi Pant, Robert Hauschild, and Stefan Alexander Freunberger. “Singlet Oxygen in Non-Aqueous Oxygen Redox: Direct Spectroscopic Evidence for Formation Pathways and Reliability of Chemical Probes.” <i>Faraday Discussions</i>. Royal Society of Chemistry, 2023. <a href=\"https://doi.org/10.1039/d3fd00088e\">https://doi.org/10.1039/d3fd00088e</a>."}},{"has_accepted_license":"1","issue":"19","project":[{"_id":"eba2549b-77a9-11ec-83b8-a81e493eae4e","name":"Non-Equilibrium Protein Assembly: from Building Blocks to Biological Machines","grant_number":"802960","call_identifier":"H2020"},{"call_identifier":"H2020","grant_number":"101034413","name":"IST-BRIDGE: International postdoctoral program","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c"}],"citation":{"mla":"Palaia, Ivan, and Anđela Šarić. “Controlling Cluster Size in 2D Phase-Separating Binary Mixtures with Specific Interactions.” <i>The Journal of Chemical Physics</i>, vol. 156, no. 19, 194902, AIP Publishing, 2022, doi:<a href=\"https://doi.org/10.1063/5.0087769\">10.1063/5.0087769</a>.","short":"I. Palaia, A. Šarić, The Journal of Chemical Physics 156 (2022).","apa":"Palaia, I., &#38; Šarić, A. (2022). Controlling cluster size in 2D phase-separating binary mixtures with specific interactions. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0087769\">https://doi.org/10.1063/5.0087769</a>","ista":"Palaia I, Šarić A. 2022. Controlling cluster size in 2D phase-separating binary mixtures with specific interactions. The Journal of Chemical Physics. 156(19), 194902.","ama":"Palaia I, Šarić A. Controlling cluster size in 2D phase-separating binary mixtures with specific interactions. <i>The Journal of Chemical Physics</i>. 2022;156(19). doi:<a href=\"https://doi.org/10.1063/5.0087769\">10.1063/5.0087769</a>","chicago":"Palaia, Ivan, and Anđela Šarić. “Controlling Cluster Size in 2D Phase-Separating Binary Mixtures with Specific Interactions.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2022. <a href=\"https://doi.org/10.1063/5.0087769\">https://doi.org/10.1063/5.0087769</a>.","ieee":"I. Palaia and A. Šarić, “Controlling cluster size in 2D phase-separating binary mixtures with specific interactions,” <i>The Journal of Chemical Physics</i>, vol. 156, no. 19. AIP Publishing, 2022."},"external_id":{"isi":["000797236000004"]},"file":[{"checksum":"7fada58059676a4bb0944b82247af740","date_created":"2022-05-23T07:45:33Z","file_id":"11405","success":1,"date_updated":"2022-05-23T07:45:33Z","file_name":"2022_JourChemPhysics_Palaia.pdf","file_size":6387208,"access_level":"open_access","content_type":"application/pdf","relation":"main_file","creator":"dernst"}],"title":"Controlling cluster size in 2D phase-separating binary mixtures with specific interactions","publication":"The Journal of Chemical Physics","status":"public","date_updated":"2023-09-05T11:59:00Z","ec_funded":1,"abstract":[{"text":"By varying the concentration of molecules in the cytoplasm or on the membrane, cells can induce the formation of condensates and liquid droplets, similar to phase separation. Their thermodynamics, much studied, depends on the mutual interactions between microscopic constituents. Here, we focus on the kinetics and size control of 2D clusters, forming on membranes. Using molecular dynamics of patchy colloids, we model a system of two species of proteins, giving origin to specific heterotypic bonds. We find that concentrations, together with valence and bond strength, control both the size and the growth time rate of the clusters. In particular, if one species is in large excess, it gradually saturates the binding sites of the other species; the system then becomes kinetically arrested and cluster coarsening slows down or stops, thus yielding effective size selection. This phenomenology is observed both in solid and fluid clusters, which feature additional generic homotypic interactions and are reminiscent of the ones observed on biological membranes.","lang":"eng"}],"publication_status":"published","oa_version":"Published Version","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"day":"16","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"intvolume":"       156","user_id":"c635000d-4b10-11ee-a964-aac5a93f6ac1","ddc":["540"],"article_processing_charge":"No","file_date_updated":"2022-05-23T07:45:33Z","acknowledgement":"The authors thank Longhui Zeng and Xiaolei Su (Yale University) for bringing the topic to their attention and for useful comments. This work has received funding from the European Research Council under the European Union’s Horizon\r\n2020 research and innovation program (ERC Grant No. 802960 and Marie Skłodowska-Curie Grant No. 101034413). The authors are grateful to the UK Materials and Molecular Modeling Hub for computational resources, which is partially funded by EPSRC (Grant Nos. EP/P020194/1 and EP/T022213/1). The authors acknowledge support from ISTA and from the Royal Society (Grant No. UF160266).","department":[{"_id":"AnSa"}],"article_number":"194902","date_created":"2022-05-22T17:04:48Z","volume":156,"article_type":"original","isi":1,"quality_controlled":"1","publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"month":"05","type":"journal_article","publisher":"AIP Publishing","year":"2022","language":[{"iso":"eng"}],"doi":"10.1063/5.0087769","date_published":"2022-05-16T00:00:00Z","oa":1,"_id":"11400","author":[{"full_name":"Palaia, Ivan","first_name":"Ivan","orcid":" 0000-0002-8843-9485 ","last_name":"Palaia","id":"9c805cd2-4b75-11ec-a374-db6dd0ed57fa"},{"full_name":"Šarić, Anđela","first_name":"Anđela","orcid":"0000-0002-7854-2139","id":"bf63d406-f056-11eb-b41d-f263a6566d8b","last_name":"Šarić"}]},{"abstract":[{"text":"The chemical potential of a component in a solution is defined as the free energy change as the amount of that component changes. Computing this fundamental thermodynamic property from atomistic simulations is notoriously difficult because of the convergence issues involved in free energy methods and finite size effects. This Communication presents the so-called S0 method, which can be used to obtain chemical potentials from static structure factors computed from equilibrium molecular dynamics simulations under the isothermal–isobaric ensemble. This new method is demonstrated on the systems of binary Lennard-Jones particles, urea–water mixtures, a NaCl aqueous solution, and a high-pressure carbon–hydrogen mixture. ","lang":"eng"}],"oa_version":"Published Version","publication_status":"published","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"day":"30","date_updated":"2023-08-04T09:43:11Z","status":"public","related_material":{"link":[{"url":"https://github.com/ BingqingCheng/S0","relation":"software"}]},"external_id":{"isi":["000862856000003"]},"title":"Computing chemical potentials of solutions from structure factors","file":[{"creator":"dernst","content_type":"application/pdf","relation":"main_file","access_level":"open_access","file_size":4402384,"file_name":"2022_JourChemPhysics_Cheng.pdf","success":1,"date_updated":"2023-01-30T09:07:00Z","checksum":"b0915b706568a663a9a372fca24adf35","file_id":"12441","date_created":"2023-01-30T09:07:00Z"}],"publication":"The Journal of Chemical Physics","citation":{"ama":"Cheng B. Computing chemical potentials of solutions from structure factors. <i>The Journal of Chemical Physics</i>. 2022;157(12). doi:<a href=\"https://doi.org/10.1063/5.0107059\">10.1063/5.0107059</a>","apa":"Cheng, B. (2022). Computing chemical potentials of solutions from structure factors. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0107059\">https://doi.org/10.1063/5.0107059</a>","short":"B. Cheng, The Journal of Chemical Physics 157 (2022).","ista":"Cheng B. 2022. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. 157(12), 121101.","mla":"Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.” <i>The Journal of Chemical Physics</i>, vol. 157, no. 12, 121101, AIP Publishing, 2022, doi:<a href=\"https://doi.org/10.1063/5.0107059\">10.1063/5.0107059</a>.","ieee":"B. Cheng, “Computing chemical potentials of solutions from structure factors,” <i>The Journal of Chemical Physics</i>, vol. 157, no. 12. AIP Publishing, 2022.","chicago":"Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2022. <a href=\"https://doi.org/10.1063/5.0107059\">https://doi.org/10.1063/5.0107059</a>."},"has_accepted_license":"1","issue":"12","scopus_import":"1","oa":1,"_id":"12249","author":[{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","orcid":"0000-0002-3584-9632","first_name":"Bingqing","full_name":"Cheng, Bingqing"}],"date_published":"2022-09-30T00:00:00Z","publisher":"AIP Publishing","year":"2022","language":[{"iso":"eng"}],"doi":"10.1063/5.0107059","type":"journal_article","quality_controlled":"1","publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"month":"09","volume":157,"article_type":"original","isi":1,"acknowledgement":"I thank Daan Frenkel for providing feedback on an early draft and for stimulating discussions, Debashish Mukherji and Robinson Cortes-Huerto for sharing the trajectories for urea–water mixtures, and Aleks Reinhardt for useful suggestions on the manuscript.","department":[{"_id":"BiCh"}],"date_created":"2023-01-16T09:56:20Z","article_number":"121101","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"intvolume":"       157","article_processing_charge":"No","ddc":["530","540"],"user_id":"4359f0d1-fa6c-11eb-b949-802e58b17ae8","file_date_updated":"2023-01-30T09:07:00Z"},{"author":[{"last_name":"Gamper","full_name":"Gamper, Jakob","first_name":"Jakob"},{"id":"7499e70e-eb2c-11ec-b98b-f925648bc9d9","last_name":"Kluibenschedl","first_name":"Florian","full_name":"Kluibenschedl, Florian"},{"last_name":"Weiss","first_name":"Alexander K. H.","full_name":"Weiss, Alexander K. H."},{"last_name":"Hofer","full_name":"Hofer, Thomas S.","first_name":"Thomas S."}],"_id":"12938","oa":1,"date_published":"2022-10-04T00:00:00Z","doi":"10.1039/d2cp03921d","language":[{"iso":"eng"}],"year":"2022","publisher":"Royal Society of Chemistry","type":"journal_article","month":"10","publication_identifier":{"issn":["1463-9076","1463-9084"]},"quality_controlled":"1","article_type":"original","volume":24,"date_created":"2023-05-10T14:48:46Z","pmid":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","extern":"1","article_processing_charge":"No","intvolume":"        24","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"day":"04","publication_status":"published","page":"25191-25202","oa_version":"Published Version","abstract":[{"lang":"eng","text":"In this work, a feed-forward artificial neural network (FF-ANN) design capable of locating eigensolutions to Schrödinger's equation via self-supervised learning is outlined. Based on the input potential determining the nature of the quantum problem, the presented FF-ANN strategy identifies valid solutions solely by minimizing Schrödinger's equation encoded in a suitably designed global loss function. In addition to benchmark calculations of prototype systems with known analytical solutions, the outlined methodology was also applied to experimentally accessible quantum systems, such as the vibrational states of molecular hydrogen H2 and its isotopologues HD and D2 as well as the torsional tunnel splitting in the phenol molecule. It is shown that in conjunction with the use of SIREN activation functions a high accuracy in the energy eigenvalues and wavefunctions is achieved without the requirement to adjust the implementation to the vastly different range of input potentials, thereby even considering problems under periodic boundary conditions."}],"date_updated":"2023-05-15T07:54:08Z","status":"public","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1039/D2CP03921D"}],"publication":"Physical Chemistry Chemical Physics","title":"From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems","external_id":{"pmid":["36254856"]},"citation":{"chicago":"Gamper, Jakob, Florian Kluibenschedl, Alexander K. H. Weiss, and Thomas S. Hofer. “From Vibrational Spectroscopy and Quantum Tunnelling to Periodic Band Structures – a Self-Supervised, All-Purpose Neural Network Approach to General Quantum Problems.” <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry, 2022. <a href=\"https://doi.org/10.1039/d2cp03921d\">https://doi.org/10.1039/d2cp03921d</a>.","ieee":"J. Gamper, F. Kluibenschedl, A. K. H. Weiss, and T. S. Hofer, “From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems,” <i>Physical Chemistry Chemical Physics</i>, vol. 24, no. 41. Royal Society of Chemistry, pp. 25191–25202, 2022.","apa":"Gamper, J., Kluibenschedl, F., Weiss, A. K. H., &#38; Hofer, T. S. (2022). From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems. <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/d2cp03921d\">https://doi.org/10.1039/d2cp03921d</a>","short":"J. Gamper, F. Kluibenschedl, A.K.H. Weiss, T.S. Hofer, Physical Chemistry Chemical Physics 24 (2022) 25191–25202.","ista":"Gamper J, Kluibenschedl F, Weiss AKH, Hofer TS. 2022. From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems. Physical Chemistry Chemical Physics. 24(41), 25191–25202.","mla":"Gamper, Jakob, et al. “From Vibrational Spectroscopy and Quantum Tunnelling to Periodic Band Structures – a Self-Supervised, All-Purpose Neural Network Approach to General Quantum Problems.” <i>Physical Chemistry Chemical Physics</i>, vol. 24, no. 41, Royal Society of Chemistry, 2022, pp. 25191–202, doi:<a href=\"https://doi.org/10.1039/d2cp03921d\">10.1039/d2cp03921d</a>.","ama":"Gamper J, Kluibenschedl F, Weiss AKH, Hofer TS. From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems. <i>Physical Chemistry Chemical Physics</i>. 2022;24(41):25191-25202. doi:<a href=\"https://doi.org/10.1039/d2cp03921d\">10.1039/d2cp03921d</a>"},"scopus_import":"1","issue":"41"},{"ec_funded":1,"abstract":[{"lang":"eng","text":"Inspired by the possibility to experimentally manipulate and enhance chemical reactivity in helium nanodroplets, we investigate the effective interaction and the resulting correlations between two diatomic molecules immersed in a bath of bosons. By analogy with the bipolaron, we introduce the biangulon quasiparticle describing two rotating molecules that align with respect to each other due to the effective attractive interaction mediated by the excitations of the bath. We study this system in different parameter regimes and apply several theoretical approaches to describe its properties. Using a Born–Oppenheimer approximation, we investigate the dependence of the effective intermolecular interaction on the rotational state of the two molecules. In the strong-coupling regime, a product-state ansatz shows that the molecules tend to have a strong alignment in the ground state. To investigate the system in the weak-coupling regime, we apply a one-phonon excitation variational ansatz, which allows us to access the energy spectrum. In comparison to the angulon quasiparticle, the biangulon shows shifted angulon instabilities and an additional spectral instability, where resonant angular momentum transfer between the molecules and the bath takes place. These features are proposed as an experimentally observable signature for the formation of the biangulon quasiparticle. Finally, by using products of single angulon and bare impurity wave functions as basis states, we introduce a diagonalization scheme that allows us to describe the transition from two separated angulons to a biangulon as a function of the distance between the two molecules."}],"publication_status":"published","oa_version":"Preprint","day":"27","date_updated":"2024-08-07T07:16:53Z","status":"public","main_file_link":[{"open_access":"1","url":"https://arxiv.org/abs/1912.02658"}],"external_id":{"isi":["000530448300001"],"arxiv":["1912.02658"]},"related_material":{"record":[{"id":"8958","status":"public","relation":"dissertation_contains"}]},"title":"Intermolecular forces and correlations mediated by a phonon bath","publication":"The Journal of Chemical Physics","project":[{"name":"Quantum rotations in the presence of a many-body environment","_id":"26031614-B435-11E9-9278-68D0E5697425","call_identifier":"FWF","grant_number":"P29902"},{"_id":"2688CF98-B435-11E9-9278-68D0E5697425","name":"Angulon: physics and applications of a new quasiparticle","grant_number":"801770","call_identifier":"H2020"},{"call_identifier":"FWF","grant_number":"M02641","_id":"26986C82-B435-11E9-9278-68D0E5697425","name":"A path-integral approach to composite impurities"},{"_id":"25C6DC12-B435-11E9-9278-68D0E5697425","name":"Analysis of quantum many-body systems","call_identifier":"H2020","grant_number":"694227"}],"arxiv":1,"citation":{"ista":"Li X, Yakaboylu E, Bighin G, Schmidt R, Lemeshko M, Deuchert A. 2020. Intermolecular forces and correlations mediated by a phonon bath. The Journal of Chemical Physics. 152(16), 164302.","apa":"Li, X., Yakaboylu, E., Bighin, G., Schmidt, R., Lemeshko, M., &#38; Deuchert, A. (2020). Intermolecular forces and correlations mediated by a phonon bath. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/1.5144759\">https://doi.org/10.1063/1.5144759</a>","short":"X. Li, E. Yakaboylu, G. Bighin, R. Schmidt, M. Lemeshko, A. Deuchert, The Journal of Chemical Physics 152 (2020).","mla":"Li, Xiang, et al. “Intermolecular Forces and Correlations Mediated by a Phonon Bath.” <i>The Journal of Chemical Physics</i>, vol. 152, no. 16, 164302, AIP Publishing, 2020, doi:<a href=\"https://doi.org/10.1063/1.5144759\">10.1063/1.5144759</a>.","ama":"Li X, Yakaboylu E, Bighin G, Schmidt R, Lemeshko M, Deuchert A. Intermolecular forces and correlations mediated by a phonon bath. <i>The Journal of Chemical Physics</i>. 2020;152(16). doi:<a href=\"https://doi.org/10.1063/1.5144759\">10.1063/1.5144759</a>","chicago":"Li, Xiang, Enderalp Yakaboylu, Giacomo Bighin, Richard Schmidt, Mikhail Lemeshko, and Andreas Deuchert. “Intermolecular Forces and Correlations Mediated by a Phonon Bath.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2020. <a href=\"https://doi.org/10.1063/1.5144759\">https://doi.org/10.1063/1.5144759</a>.","ieee":"X. Li, E. Yakaboylu, G. Bighin, R. Schmidt, M. Lemeshko, and A. Deuchert, “Intermolecular forces and correlations mediated by a phonon bath,” <i>The Journal of Chemical Physics</i>, vol. 152, no. 16. AIP Publishing, 2020."},"issue":"16","oa":1,"_id":"8587","author":[{"last_name":"Li","id":"4B7E523C-F248-11E8-B48F-1D18A9856A87","first_name":"Xiang","full_name":"Li, Xiang"},{"full_name":"Yakaboylu, Enderalp","first_name":"Enderalp","orcid":"0000-0001-5973-0874","last_name":"Yakaboylu","id":"38CB71F6-F248-11E8-B48F-1D18A9856A87"},{"first_name":"Giacomo","full_name":"Bighin, Giacomo","id":"4CA96FD4-F248-11E8-B48F-1D18A9856A87","last_name":"Bighin","orcid":"0000-0001-8823-9777"},{"last_name":"Schmidt","full_name":"Schmidt, Richard","first_name":"Richard"},{"id":"37CB05FA-F248-11E8-B48F-1D18A9856A87","last_name":"Lemeshko","orcid":"0000-0002-6990-7802","full_name":"Lemeshko, Mikhail","first_name":"Mikhail"},{"full_name":"Deuchert, Andreas","first_name":"Andreas","orcid":"0000-0003-3146-6746","id":"4DA65CD0-F248-11E8-B48F-1D18A9856A87","last_name":"Deuchert"}],"date_published":"2020-04-27T00:00:00Z","publisher":"AIP Publishing","year":"2020","language":[{"iso":"eng"}],"doi":"10.1063/1.5144759","type":"journal_article","quality_controlled":"1","publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"month":"04","volume":152,"article_type":"original","isi":1,"acknowledgement":"We are grateful to Areg Ghazaryan for valuable discussions. M.L. acknowledges support from the Austrian Science Fund (FWF) under Project No. P29902-N27 and from the European Research Council (ERC) Starting Grant No. 801770 (ANGULON). G.B. acknowledges support from the Austrian Science Fund (FWF) under Project No. M2461-N27. A.D. acknowledges funding from the European Union’s Horizon 2020 research and innovation programme under the European Research Council (ERC) Grant Agreement No. 694227 and under the Marie Sklodowska-Curie Grant Agreement No. 836146. R.S. was supported by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy – EXC-2111 – 390814868.","department":[{"_id":"MiLe"},{"_id":"RoSe"}],"date_created":"2020-09-30T10:33:17Z","article_number":"164302","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"intvolume":"       152","article_processing_charge":"No","user_id":"c635000d-4b10-11ee-a964-aac5a93f6ac1"},{"title":"Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll breakdown with activities against cancer cells","publication":"European Journal of Organic Chemistry","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1002/ejoc.202000692"}],"scopus_import":"1","issue":"29","citation":{"ieee":"C. A. Karg <i>et al.</i>, “Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll breakdown with activities against cancer cells,” <i>European Journal of Organic Chemistry</i>, vol. 2020, no. 29. Wiley, pp. 4499–4509, 2020.","chicago":"Karg, Cornelia A., Pengyu Wang, Florian Kluibenschedl, Thomas Müller, Lars Allmendinger, Angelika M. Vollmar, and Simone Moser. “Phylloxanthobilins Are Abundant Linear Tetrapyrroles from Chlorophyll Breakdown with Activities against Cancer Cells.” <i>European Journal of Organic Chemistry</i>. Wiley, 2020. <a href=\"https://doi.org/10.1002/ejoc.202000692\">https://doi.org/10.1002/ejoc.202000692</a>.","ama":"Karg CA, Wang P, Kluibenschedl F, et al. Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll breakdown with activities against cancer cells. <i>European Journal of Organic Chemistry</i>. 2020;2020(29):4499-4509. doi:<a href=\"https://doi.org/10.1002/ejoc.202000692\">10.1002/ejoc.202000692</a>","short":"C.A. Karg, P. Wang, F. Kluibenschedl, T. Müller, L. Allmendinger, A.M. Vollmar, S. Moser, European Journal of Organic Chemistry 2020 (2020) 4499–4509.","ista":"Karg CA, Wang P, Kluibenschedl F, Müller T, Allmendinger L, Vollmar AM, Moser S. 2020. Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll breakdown with activities against cancer cells. European Journal of Organic Chemistry. 2020(29), 4499–4509.","mla":"Karg, Cornelia A., et al. “Phylloxanthobilins Are Abundant Linear Tetrapyrroles from Chlorophyll Breakdown with Activities against Cancer Cells.” <i>European Journal of Organic Chemistry</i>, vol. 2020, no. 29, Wiley, 2020, pp. 4499–509, doi:<a href=\"https://doi.org/10.1002/ejoc.202000692\">10.1002/ejoc.202000692</a>.","apa":"Karg, C. A., Wang, P., Kluibenschedl, F., Müller, T., Allmendinger, L., Vollmar, A. M., &#38; Moser, S. (2020). Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll breakdown with activities against cancer cells. <i>European Journal of Organic Chemistry</i>. Wiley. <a href=\"https://doi.org/10.1002/ejoc.202000692\">https://doi.org/10.1002/ejoc.202000692</a>"},"abstract":[{"text":"Linear tetrapyrroles, called phyllobilins, are obtained as major catabolites upon chlorophyll degradation. Primarily, colorless phylloleucobilins featuring four deconjugated pyrrole units were identified. Their yellow counterparts, phylloxanthobilins, were discovered more recently. Although the two catabolites differ only by one double bond, physicochemical properties are very distinct. Moreover, the presence of the double bond seems to enhance physiologically relevant bioactivities: in contrast to phylloleucobilin, we identified a potent anti-proliferative activity for a phylloxanthobilin, and show that this natural product induces apoptotic cell death and a cell cycle arrest in cancer cells. Interestingly, upon modifying inactive phylloleucobilin by esterification, an anti-proliferative activity can be observed that increases with the chain lengths of the alkyl esters. We provide first evidence for anti-cancer activity of phyllobilins, report a novel plant source for a phylloxanthobilin, and by using paper spray MS, show that these bioactive yellow chlorophyll catabolites are more prevalent in Nature than previously assumed.","lang":"eng"}],"day":"09","publication_status":"published","oa_version":"Published Version","page":"4499-4509","status":"public","date_updated":"2023-05-15T07:57:14Z","article_type":"original","volume":2020,"publication_identifier":{"issn":["1434-193X","1099-0690"]},"quality_controlled":"1","month":"08","intvolume":"      2020","keyword":["Organic Chemistry","Physical and Theoretical Chemistry"],"extern":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_processing_charge":"No","date_created":"2023-05-10T14:49:30Z","date_published":"2020-08-09T00:00:00Z","_id":"12939","oa":1,"author":[{"last_name":"Karg","first_name":"Cornelia A.","full_name":"Karg, Cornelia A."},{"first_name":"Pengyu","full_name":"Wang, Pengyu","last_name":"Wang"},{"last_name":"Kluibenschedl","id":"7499e70e-eb2c-11ec-b98b-f925648bc9d9","full_name":"Kluibenschedl, Florian","first_name":"Florian"},{"full_name":"Müller, Thomas","first_name":"Thomas","last_name":"Müller"},{"full_name":"Allmendinger, Lars","first_name":"Lars","last_name":"Allmendinger"},{"last_name":"Vollmar","first_name":"Angelika M.","full_name":"Vollmar, Angelika M."},{"last_name":"Moser","full_name":"Moser, Simone","first_name":"Simone"}],"type":"journal_article","year":"2020","publisher":"Wiley","doi":"10.1002/ejoc.202000692","language":[{"iso":"eng"}]},{"publication":"ChemPhysChem","title":"Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion MAS NMR","external_id":{"pmid":["30444575"]},"issue":"2","citation":{"chicago":"Marion, Dominique, Diego F. Gauto, Isabel Ayala, Karine Giandoreggio-Barranco, and Paul Schanda. “Microsecond Protein Dynamics from Combined Bloch-McConnell and Near-Rotary-Resonance R1p Relaxation-Dispersion MAS NMR.” <i>ChemPhysChem</i>. Wiley, 2019. <a href=\"https://doi.org/10.1002/cphc.201800935\">https://doi.org/10.1002/cphc.201800935</a>.","ieee":"D. Marion, D. F. Gauto, I. Ayala, K. Giandoreggio-Barranco, and P. Schanda, “Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion MAS NMR,” <i>ChemPhysChem</i>, vol. 20, no. 2. Wiley, pp. 276–284, 2019.","apa":"Marion, D., Gauto, D. F., Ayala, I., Giandoreggio-Barranco, K., &#38; Schanda, P. (2019). Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion MAS NMR. <i>ChemPhysChem</i>. Wiley. <a href=\"https://doi.org/10.1002/cphc.201800935\">https://doi.org/10.1002/cphc.201800935</a>","mla":"Marion, Dominique, et al. “Microsecond Protein Dynamics from Combined Bloch-McConnell and Near-Rotary-Resonance R1p Relaxation-Dispersion MAS NMR.” <i>ChemPhysChem</i>, vol. 20, no. 2, Wiley, 2019, pp. 276–84, doi:<a href=\"https://doi.org/10.1002/cphc.201800935\">10.1002/cphc.201800935</a>.","ista":"Marion D, Gauto DF, Ayala I, Giandoreggio-Barranco K, Schanda P. 2019. Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion MAS NMR. ChemPhysChem. 20(2), 276–284.","short":"D. Marion, D.F. Gauto, I. Ayala, K. Giandoreggio-Barranco, P. Schanda, ChemPhysChem 20 (2019) 276–284.","ama":"Marion D, Gauto DF, Ayala I, Giandoreggio-Barranco K, Schanda P. Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion MAS NMR. <i>ChemPhysChem</i>. 2019;20(2):276-284. doi:<a href=\"https://doi.org/10.1002/cphc.201800935\">10.1002/cphc.201800935</a>"},"day":"21","page":"276-284","publication_status":"published","oa_version":"Submitted Version","abstract":[{"lang":"eng","text":"Studying protein dynamics on microsecond‐to‐millisecond (μs‐ms) time scales can provide important insight into protein function. In magic‐angle‐spinning (MAS) NMR, μs dynamics can be visualized by R1p rotating‐frame relaxation dispersion experiments in different regimes of radio‐frequency field strengths: at low RF field strength, isotropic‐chemical‐shift fluctuation leads to “Bloch‐McConnell‐type” relaxation dispersion, while when the RF field approaches rotary resonance conditions bond angle fluctuations manifest as increased R1p rate constants (“Near‐Rotary‐Resonance Relaxation Dispersion”, NERRD). Here we explore the joint analysis of both regimes to gain comprehensive insight into motion in terms of geometric amplitudes, chemical‐shift changes, populations and exchange kinetics. We use a numerical simulation procedure to illustrate these effects and the potential of extracting exchange parameters, and apply the methodology to the study of a previously described conformational exchange process in microcrystalline ubiquitin."}],"status":"public","date_updated":"2021-01-12T08:19:06Z","article_type":"original","volume":20,"month":"01","publication_identifier":{"issn":["1439-4235"]},"quality_controlled":"1","extern":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_processing_charge":"No","intvolume":"        20","keyword":["Physical and Theoretical Chemistry","Atomic and Molecular Physics","and Optics"],"date_created":"2020-09-17T10:29:36Z","pmid":1,"date_published":"2019-01-21T00:00:00Z","author":[{"first_name":"Dominique","full_name":"Marion, Dominique","last_name":"Marion"},{"full_name":"Gauto, Diego F.","first_name":"Diego F.","last_name":"Gauto"},{"first_name":"Isabel","full_name":"Ayala, Isabel","last_name":"Ayala"},{"last_name":"Giandoreggio-Barranco","full_name":"Giandoreggio-Barranco, Karine","first_name":"Karine"},{"id":"7B541462-FAF6-11E9-A490-E8DFE5697425","last_name":"Schanda","orcid":"0000-0002-9350-7606","full_name":"Schanda, Paul","first_name":"Paul"}],"_id":"8411","type":"journal_article","doi":"10.1002/cphc.201800935","language":[{"iso":"eng"}],"year":"2019","publisher":"Wiley"},{"author":[{"last_name":"Shannon","first_name":"Matthew D.","full_name":"Shannon, Matthew D."},{"last_name":"Theint","full_name":"Theint, Theint","first_name":"Theint"},{"last_name":"Mukhopadhyay","first_name":"Dwaipayan","full_name":"Mukhopadhyay, Dwaipayan"},{"last_name":"Surewicz","first_name":"Krystyna","full_name":"Surewicz, Krystyna"},{"last_name":"Surewicz","first_name":"Witold K.","full_name":"Surewicz, Witold K."},{"last_name":"Marion","full_name":"Marion, Dominique","first_name":"Dominique"},{"last_name":"Schanda","id":"7B541462-FAF6-11E9-A490-E8DFE5697425","orcid":"0000-0002-9350-7606","full_name":"Schanda, Paul","first_name":"Paul"},{"full_name":"Jaroniec, Christopher P.","first_name":"Christopher P.","last_name":"Jaroniec"}],"_id":"8412","date_published":"2019-01-21T00:00:00Z","language":[{"iso":"eng"}],"doi":"10.1002/cphc.201800779","publisher":"Wiley","year":"2019","type":"journal_article","month":"01","quality_controlled":"1","publication_identifier":{"issn":["1439-4235"]},"article_type":"original","volume":20,"date_created":"2020-09-17T10:29:43Z","pmid":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_processing_charge":"No","extern":"1","keyword":["Physical and Theoretical Chemistry","Atomic and Molecular Physics","and Optics"],"intvolume":"        20","publication_status":"published","oa_version":"Submitted Version","page":"311-317","day":"21","abstract":[{"lang":"eng","text":"Microsecond to millisecond timescale backbone dynamics of the amyloid core residues in Y145Stop human prion protein (PrP) fibrils were investigated by using 15N rotating frame (R1ρ) relaxation dispersion solid‐state nuclear magnetic resonance spectroscopy over a wide range of spin‐lock fields. Numerical simulations enabled the experimental relaxation dispersion profiles for most of the fibril core residues to be modelled by using a two‐state exchange process with a common exchange rate of 1000 s−1, corresponding to protein backbone motion on the timescale of 1 ms, and an excited‐state population of 2 %. We also found that the relaxation dispersion profiles for several amino acids positioned near the edges of the most structured regions of the amyloid core were better modelled by assuming somewhat higher excited‐state populations (∼5–15 %) and faster exchange rate constants, corresponding to protein backbone motions on the timescale of ∼100–300 μs. The slow backbone dynamics of the core residues were evaluated in the context of the structural model of human Y145Stop PrP amyloid."}],"date_updated":"2021-01-12T08:19:06Z","status":"public","publication":"ChemPhysChem","external_id":{"pmid":["30276945"]},"title":"Conformational dynamics in the core of human Y145Stop prion protein amyloid probed by relaxation dispersion NMR","citation":{"ieee":"M. D. Shannon <i>et al.</i>, “Conformational dynamics in the core of human Y145Stop prion protein amyloid probed by relaxation dispersion NMR,” <i>ChemPhysChem</i>, vol. 20, no. 2. Wiley, pp. 311–317, 2019.","chicago":"Shannon, Matthew D., Theint Theint, Dwaipayan Mukhopadhyay, Krystyna Surewicz, Witold K. Surewicz, Dominique Marion, Paul Schanda, and Christopher P. Jaroniec. “Conformational Dynamics in the Core of Human Y145Stop Prion Protein Amyloid Probed by Relaxation Dispersion NMR.” <i>ChemPhysChem</i>. Wiley, 2019. <a href=\"https://doi.org/10.1002/cphc.201800779\">https://doi.org/10.1002/cphc.201800779</a>.","ama":"Shannon MD, Theint T, Mukhopadhyay D, et al. Conformational dynamics in the core of human Y145Stop prion protein amyloid probed by relaxation dispersion NMR. <i>ChemPhysChem</i>. 2019;20(2):311-317. doi:<a href=\"https://doi.org/10.1002/cphc.201800779\">10.1002/cphc.201800779</a>","mla":"Shannon, Matthew D., et al. “Conformational Dynamics in the Core of Human Y145Stop Prion Protein Amyloid Probed by Relaxation Dispersion NMR.” <i>ChemPhysChem</i>, vol. 20, no. 2, Wiley, 2019, pp. 311–17, doi:<a href=\"https://doi.org/10.1002/cphc.201800779\">10.1002/cphc.201800779</a>.","ista":"Shannon MD, Theint T, Mukhopadhyay D, Surewicz K, Surewicz WK, Marion D, Schanda P, Jaroniec CP. 2019. Conformational dynamics in the core of human Y145Stop prion protein amyloid probed by relaxation dispersion NMR. ChemPhysChem. 20(2), 311–317.","short":"M.D. Shannon, T. Theint, D. Mukhopadhyay, K. Surewicz, W.K. Surewicz, D. Marion, P. Schanda, C.P. Jaroniec, ChemPhysChem 20 (2019) 311–317.","apa":"Shannon, M. D., Theint, T., Mukhopadhyay, D., Surewicz, K., Surewicz, W. K., Marion, D., … Jaroniec, C. P. (2019). Conformational dynamics in the core of human Y145Stop prion protein amyloid probed by relaxation dispersion NMR. <i>ChemPhysChem</i>. Wiley. <a href=\"https://doi.org/10.1002/cphc.201800779\">https://doi.org/10.1002/cphc.201800779</a>"},"issue":"2"},{"article_type":"original","volume":69,"quality_controlled":"1","publication_identifier":{"eissn":["1545-1593"],"issn":["0066-426X"]},"month":"02","keyword":["physical and theoretical chemistry"],"intvolume":"        69","extern":"1","user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","article_processing_charge":"No","pmid":1,"acknowledgement":"We acknowledge support from the Swiss National Science Foundation (T.C.T.M.); Peterhouse,\r\nCambridge (T.C.T.M.); the Royal Society (A.S.); the Academy of Medical Sciences (A.S.); the\r\nWellcome Trust (A.S., M.V., C.M.D., T.P.J.K.); the Cambridge Centre for Misfolding Diseases\r\n(M.V., C.M.D., T.P.J.K.); the Biotechnology and Biological Sciences Research Council (C.M.D.,\r\nT.P.J.K.); and the Frances and Augustus Newman Foundation (T.P.J.K.). The research leading\r\nto these results has received funding from the European Research Council (ERC) under the\r\nEuropean Union’s Seventh Framework Programme (FP7/2007-2013) through the ERC grant\r\nPhysProt (337969).","date_created":"2021-11-26T12:52:12Z","date_published":"2018-02-28T00:00:00Z","_id":"10361","author":[{"first_name":"Thomas C.T.","full_name":"Michaels, Thomas C.T.","last_name":"Michaels"},{"full_name":"Šarić, Anđela","first_name":"Anđela","orcid":"0000-0002-7854-2139","id":"bf63d406-f056-11eb-b41d-f263a6566d8b","last_name":"Šarić"},{"last_name":"Habchi","first_name":"Johnny","full_name":"Habchi, Johnny"},{"last_name":"Chia","first_name":"Sean","full_name":"Chia, Sean"},{"full_name":"Meisl, Georg","first_name":"Georg","last_name":"Meisl"},{"last_name":"Vendruscolo","first_name":"Michele","full_name":"Vendruscolo, Michele"},{"full_name":"Dobson, Christopher M.","first_name":"Christopher M.","last_name":"Dobson"},{"first_name":"Tuomas P.J.","full_name":"Knowles, Tuomas P.J.","last_name":"Knowles"}],"type":"journal_article","publisher":"Annual Reviews","year":"2018","language":[{"iso":"eng"}],"doi":"10.1146/annurev-physchem-050317-021322","external_id":{"pmid":["29490200"]},"title":"Chemical kinetics for bridging molecular mechanisms and macroscopic measurements of amyloid fibril formation","publication":"Annual Review of Physical Chemistry","issue":"1","scopus_import":"1","citation":{"chicago":"Michaels, Thomas C.T., Anđela Šarić, Johnny Habchi, Sean Chia, Georg Meisl, Michele Vendruscolo, Christopher M. Dobson, and Tuomas P.J. Knowles. “Chemical Kinetics for Bridging Molecular Mechanisms and Macroscopic Measurements of Amyloid Fibril Formation.” <i>Annual Review of Physical Chemistry</i>. Annual Reviews, 2018. <a href=\"https://doi.org/10.1146/annurev-physchem-050317-021322\">https://doi.org/10.1146/annurev-physchem-050317-021322</a>.","ieee":"T. C. T. Michaels <i>et al.</i>, “Chemical kinetics for bridging molecular mechanisms and macroscopic measurements of amyloid fibril formation,” <i>Annual Review of Physical Chemistry</i>, vol. 69, no. 1. Annual Reviews, pp. 273–298, 2018.","ista":"Michaels TCT, Šarić A, Habchi J, Chia S, Meisl G, Vendruscolo M, Dobson CM, Knowles TPJ. 2018. Chemical kinetics for bridging molecular mechanisms and macroscopic measurements of amyloid fibril formation. Annual Review of Physical Chemistry. 69(1), 273–298.","apa":"Michaels, T. C. T., Šarić, A., Habchi, J., Chia, S., Meisl, G., Vendruscolo, M., … Knowles, T. P. J. (2018). Chemical kinetics for bridging molecular mechanisms and macroscopic measurements of amyloid fibril formation. <i>Annual Review of Physical Chemistry</i>. Annual Reviews. <a href=\"https://doi.org/10.1146/annurev-physchem-050317-021322\">https://doi.org/10.1146/annurev-physchem-050317-021322</a>","short":"T.C.T. Michaels, A. Šarić, J. Habchi, S. Chia, G. Meisl, M. Vendruscolo, C.M. Dobson, T.P.J. Knowles, Annual Review of Physical Chemistry 69 (2018) 273–298.","mla":"Michaels, Thomas C. T., et al. “Chemical Kinetics for Bridging Molecular Mechanisms and Macroscopic Measurements of Amyloid Fibril Formation.” <i>Annual Review of Physical Chemistry</i>, vol. 69, no. 1, Annual Reviews, 2018, pp. 273–98, doi:<a href=\"https://doi.org/10.1146/annurev-physchem-050317-021322\">10.1146/annurev-physchem-050317-021322</a>.","ama":"Michaels TCT, Šarić A, Habchi J, et al. Chemical kinetics for bridging molecular mechanisms and macroscopic measurements of amyloid fibril formation. <i>Annual Review of Physical Chemistry</i>. 2018;69(1):273-298. doi:<a href=\"https://doi.org/10.1146/annurev-physchem-050317-021322\">10.1146/annurev-physchem-050317-021322</a>"},"abstract":[{"lang":"eng","text":"Understanding how normally soluble peptides and proteins aggregate to form amyloid fibrils is central to many areas of modern biomolecular science, ranging from the development of functional biomaterials to the design of rational therapeutic strategies against increasingly prevalent medical conditions such as Alzheimer's and Parkinson's diseases. As such, there is a great need to develop models to mechanistically describe how amyloid fibrils are formed from precursor peptides and proteins. Here we review and discuss how ideas and concepts from chemical reaction kinetics can help to achieve this objective. In particular, we show how a combination of theory, experiments, and computer simulations, based on chemical kinetics, provides a general formalism for uncovering, at the molecular level, the mechanistic steps that underlie the phenomenon of amyloid fibril formation."}],"oa_version":"None","publication_status":"published","page":"273-298","day":"28","status":"public","date_updated":"2021-11-26T15:58:19Z"},{"intvolume":"        18","keyword":["Physical and Theoretical Chemistry","Atomic and Molecular Physics","and Optics"],"issue":"19","extern":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_processing_charge":"No","citation":{"ieee":"H. Fraga <i>et al.</i>, “Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments for resonance assignment of large proteins,” <i>ChemPhysChem</i>, vol. 18, no. 19. Wiley, pp. 2697–2703, 2017.","chicago":"Fraga, Hugo, Charles‐Adrien Arnaud, Diego F. Gauto, Maxime Audin, Vilius Kurauskas, Pavel Macek, Carsten Krichel, et al. “Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D Correlation Experiments for Resonance Assignment of Large Proteins.” <i>ChemPhysChem</i>. Wiley, 2017. <a href=\"https://doi.org/10.1002/cphc.201700572\">https://doi.org/10.1002/cphc.201700572</a>.","ama":"Fraga H, Arnaud C, Gauto DF, et al. Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments for resonance assignment of large proteins. <i>ChemPhysChem</i>. 2017;18(19):2697-2703. doi:<a href=\"https://doi.org/10.1002/cphc.201700572\">10.1002/cphc.201700572</a>","apa":"Fraga, H., Arnaud, C., Gauto, D. F., Audin, M., Kurauskas, V., Macek, P., … Schanda, P. (2017). Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments for resonance assignment of large proteins. <i>ChemPhysChem</i>. Wiley. <a href=\"https://doi.org/10.1002/cphc.201700572\">https://doi.org/10.1002/cphc.201700572</a>","ista":"Fraga H, Arnaud C, Gauto DF, Audin M, Kurauskas V, Macek P, Krichel C, Guan J, Boisbouvier J, Sprangers R, Breyton C, Schanda P. 2017. Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments for resonance assignment of large proteins. ChemPhysChem. 18(19), 2697–2703.","short":"H. Fraga, C. Arnaud, D.F. Gauto, M. Audin, V. Kurauskas, P. Macek, C. Krichel, J. Guan, J. Boisbouvier, R. Sprangers, C. Breyton, P. Schanda, ChemPhysChem 18 (2017) 2697–2703.","mla":"Fraga, Hugo, et al. “Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D Correlation Experiments for Resonance Assignment of Large Proteins.” <i>ChemPhysChem</i>, vol. 18, no. 19, Wiley, 2017, pp. 2697–703, doi:<a href=\"https://doi.org/10.1002/cphc.201700572\">10.1002/cphc.201700572</a>."},"date_created":"2020-09-18T10:06:09Z","title":"Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments for resonance assignment of large proteins","article_type":"original","volume":18,"publication":"ChemPhysChem","publication_identifier":{"issn":["1439-4235","1439-7641"]},"quality_controlled":"1","month":"08","type":"journal_article","status":"public","year":"2017","publisher":"Wiley","date_updated":"2021-01-12T08:19:19Z","doi":"10.1002/cphc.201700572","language":[{"iso":"eng"}],"abstract":[{"text":"Solid‐state NMR spectroscopy can provide insight into protein structure and dynamics at the atomic level without inherent protein size limitations. However, a major hurdle to studying large proteins by solid‐state NMR spectroscopy is related to spectral complexity and resonance overlap, which increase with molecular weight and severely hamper the assignment process. Here the use of two sets of experiments is shown to expand the tool kit of 1H‐detected assignment approaches, which correlate a given amide pair either to the two adjacent CO–CA pairs (4D hCOCANH/hCOCAcoNH), or to the amide 1H of the neighboring residue (3D HcocaNH/HcacoNH, which can be extended to 5D). The experiments are based on efficient coherence transfers between backbone atoms using INEPT transfers between carbons and cross‐polarization for heteronuclear transfers. The utility of these experiments is exemplified with application to assemblies of deuterated, fully amide‐protonated proteins from approximately 20 to 60 kDa monomer, at magic‐angle spinning (MAS) frequencies from approximately 40 to 55 kHz. These experiments will also be applicable to protonated proteins at higher MAS frequencies. The resonance assignment of a domain within the 50.4 kDa bacteriophage T5 tube protein pb6 is reported, and this is compared to NMR assignments of the isolated domain in solution. This comparison reveals contacts of this domain to the core of the polymeric tail tube assembly.","lang":"eng"}],"day":"09","oa_version":"None","publication_status":"published","date_published":"2017-08-09T00:00:00Z","page":"2697-2703","_id":"8446","author":[{"last_name":"Fraga","full_name":"Fraga, Hugo","first_name":"Hugo"},{"full_name":"Arnaud, Charles‐Adrien","first_name":"Charles‐Adrien","last_name":"Arnaud"},{"last_name":"Gauto","first_name":"Diego F.","full_name":"Gauto, Diego F."},{"last_name":"Audin","first_name":"Maxime","full_name":"Audin, Maxime"},{"last_name":"Kurauskas","first_name":"Vilius","full_name":"Kurauskas, Vilius"},{"first_name":"Pavel","full_name":"Macek, Pavel","last_name":"Macek"},{"last_name":"Krichel","full_name":"Krichel, Carsten","first_name":"Carsten"},{"first_name":"Jia‐Ying","full_name":"Guan, Jia‐Ying","last_name":"Guan"},{"full_name":"Boisbouvier, Jerome","first_name":"Jerome","last_name":"Boisbouvier"},{"full_name":"Sprangers, Remco","first_name":"Remco","last_name":"Sprangers"},{"full_name":"Breyton, Cécile","first_name":"Cécile","last_name":"Breyton"},{"id":"7B541462-FAF6-11E9-A490-E8DFE5697425","last_name":"Schanda","orcid":"0000-0002-9350-7606","first_name":"Paul","full_name":"Schanda, Paul"}]},{"date_updated":"2023-08-07T12:08:05Z","status":"public","publication_status":"published","oa_version":"None","page":"230-236","day":"01","abstract":[{"text":"Two novel donor–acceptor Stenhouse adducts (DASAs) featuring the catechol moiety were synthesized and characterized. Both compounds bind strongly to the surfaces of magnetite nanoparticles. An adrenaline-derived DASA renders the particles insoluble in all common solvents, likely because of poor solvation of the zwitterionic isomer generated on the nanoparticle surfaces. Well-soluble nanoparticles were successfully obtained using dopamine-derived DASA equipped with a long alkyl chain. Upon its attachment to nanoparticles, this DASA undergoes an irreversible decoloration reaction owing to the formation of the zwitterionic form. The reaction follows first-order kinetics and proceeds more rapidly on large nanoparticles. Interestingly, decoloration can be suppressed in the presence of free DASA molecules in solution or at high nanoparticle concentrations.","lang":"eng"}],"citation":{"ieee":"J. Ahrens, T. Bian, T. Vexler, and R. Klajn, “Irreversible bleaching of donor-acceptor stenhouse adducts on the surfaces of magnetite nanoparticles,” <i>ChemPhotoChem</i>, vol. 1, no. 5. Wiley, pp. 230–236, 2017.","chicago":"Ahrens, Johannes, Tong Bian, Tom Vexler, and Rafal Klajn. “Irreversible Bleaching of Donor-Acceptor Stenhouse Adducts on the Surfaces of Magnetite Nanoparticles.” <i>ChemPhotoChem</i>. Wiley, 2017. <a href=\"https://doi.org/10.1002/cptc.201700009\">https://doi.org/10.1002/cptc.201700009</a>.","ama":"Ahrens J, Bian T, Vexler T, Klajn R. Irreversible bleaching of donor-acceptor stenhouse adducts on the surfaces of magnetite nanoparticles. <i>ChemPhotoChem</i>. 2017;1(5):230-236. doi:<a href=\"https://doi.org/10.1002/cptc.201700009\">10.1002/cptc.201700009</a>","apa":"Ahrens, J., Bian, T., Vexler, T., &#38; Klajn, R. (2017). Irreversible bleaching of donor-acceptor stenhouse adducts on the surfaces of magnetite nanoparticles. <i>ChemPhotoChem</i>. Wiley. <a href=\"https://doi.org/10.1002/cptc.201700009\">https://doi.org/10.1002/cptc.201700009</a>","short":"J. Ahrens, T. Bian, T. Vexler, R. Klajn, ChemPhotoChem 1 (2017) 230–236.","ista":"Ahrens J, Bian T, Vexler T, Klajn R. 2017. Irreversible bleaching of donor-acceptor stenhouse adducts on the surfaces of magnetite nanoparticles. ChemPhotoChem. 1(5), 230–236.","mla":"Ahrens, Johannes, et al. “Irreversible Bleaching of Donor-Acceptor Stenhouse Adducts on the Surfaces of Magnetite Nanoparticles.” <i>ChemPhotoChem</i>, vol. 1, no. 5, Wiley, 2017, pp. 230–36, doi:<a href=\"https://doi.org/10.1002/cptc.201700009\">10.1002/cptc.201700009</a>."},"issue":"5","scopus_import":"1","publication":"ChemPhotoChem","title":"Irreversible bleaching of donor-acceptor stenhouse adducts on the surfaces of magnetite nanoparticles","language":[{"iso":"eng"}],"doi":"10.1002/cptc.201700009","publisher":"Wiley","year":"2017","type":"journal_article","author":[{"full_name":"Ahrens, Johannes","first_name":"Johannes","last_name":"Ahrens"},{"full_name":"Bian, Tong","first_name":"Tong","last_name":"Bian"},{"full_name":"Vexler, Tom","first_name":"Tom","last_name":"Vexler"},{"first_name":"Rafal","full_name":"Klajn, Rafal","id":"8e84690e-1e48-11ed-a02b-a1e6fb8bb53b","last_name":"Klajn"}],"_id":"13383","date_published":"2017-05-01T00:00:00Z","date_created":"2023-08-01T09:41:43Z","article_processing_charge":"No","extern":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","keyword":["Organic Chemistry","Physical and Theoretical Chemistry","Analytical Chemistry"],"intvolume":"         1","month":"05","quality_controlled":"1","publication_identifier":{"eissn":["2367-0932"]},"article_type":"original","volume":1},{"type":"journal_article","language":[{"iso":"eng"}],"doi":"10.1063/1.4977933","publisher":"AIP Publishing","year":"2017","date_published":"2017-03-28T00:00:00Z","author":[{"id":"71b4d059-2a03-11ee-914d-dfa3beed6530","last_name":"Baykusheva","first_name":"Denitsa Rangelova","full_name":"Baykusheva, Denitsa Rangelova"},{"last_name":"Wörner","full_name":"Wörner, Hans Jakob","first_name":"Hans Jakob"}],"_id":"14006","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","extern":"1","article_processing_charge":"No","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"intvolume":"       146","date_created":"2023-08-10T06:36:19Z","article_number":"124306","pmid":1,"article_type":"original","volume":146,"month":"03","quality_controlled":"1","publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"status":"public","date_updated":"2023-08-22T08:30:59Z","oa_version":"None","publication_status":"published","day":"28","abstract":[{"text":"We present a theoretical formalism for the calculation of attosecond delays in molecular photoionization. It is shown how delays relevant to one-photon-ionization, also known as Eisenbud-Wigner-Smith delays, can be obtained from the complex dipole matrix elements provided by molecular quantum scattering theory. These results are used to derive formulae for the delays measured by two-photon attosecond interferometry based on an attosecond pulse train and a dressing femtosecond infrared pulse. These effective delays are first expressed in the molecular frame where maximal information about the molecular photoionization dynamics is available. The effects of averaging over the emission direction of the electron and the molecular orientation are introduced analytically. We illustrate this general formalism for the case of two polyatomic molecules. N2O serves as an example of a polar linear molecule characterized by complex photoionization dynamics resulting from the presence of molecular shape resonances. H2O illustrates the case of a non-linear molecule with comparably simple photoionization dynamics resulting from a flat continuum. Our theory establishes the foundation for interpreting measurements of the photoionization dynamics of all molecules by attosecond metrology.","lang":"eng"}],"issue":"12","scopus_import":"1","citation":{"chicago":"Baykusheva, Denitsa Rangelova, and Hans Jakob Wörner. “Theory of Attosecond Delays in Molecular Photoionization.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2017. <a href=\"https://doi.org/10.1063/1.4977933\">https://doi.org/10.1063/1.4977933</a>.","ieee":"D. R. Baykusheva and H. J. Wörner, “Theory of attosecond delays in molecular photoionization,” <i>The Journal of Chemical Physics</i>, vol. 146, no. 12. AIP Publishing, 2017.","apa":"Baykusheva, D. R., &#38; Wörner, H. J. (2017). Theory of attosecond delays in molecular photoionization. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/1.4977933\">https://doi.org/10.1063/1.4977933</a>","short":"D.R. Baykusheva, H.J. Wörner, The Journal of Chemical Physics 146 (2017).","ista":"Baykusheva DR, Wörner HJ. 2017. Theory of attosecond delays in molecular photoionization. The Journal of Chemical Physics. 146(12), 124306.","mla":"Baykusheva, Denitsa Rangelova, and Hans Jakob Wörner. “Theory of Attosecond Delays in Molecular Photoionization.” <i>The Journal of Chemical Physics</i>, vol. 146, no. 12, 124306, AIP Publishing, 2017, doi:<a href=\"https://doi.org/10.1063/1.4977933\">10.1063/1.4977933</a>.","ama":"Baykusheva DR, Wörner HJ. Theory of attosecond delays in molecular photoionization. <i>The Journal of Chemical Physics</i>. 2017;146(12). doi:<a href=\"https://doi.org/10.1063/1.4977933\">10.1063/1.4977933</a>"},"publication":"The Journal of Chemical Physics","external_id":{"pmid":["28388142"]},"title":"Theory of attosecond delays in molecular photoionization"},{"volume":120,"article_type":"original","title":"Cross-correlated relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning R1ρ NMR measurements: Application to protein backbone dynamics measurements","publication":"The Journal of Physical Chemistry B","quality_controlled":"1","publication_identifier":{"issn":["1520-6106","1520-5207"]},"month":"08","keyword":["Physical and Theoretical Chemistry","Materials Chemistry","Surfaces","Coatings and Films"],"intvolume":"       120","issue":"34","extern":"1","article_processing_charge":"No","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","citation":{"ieee":"V. Kurauskas, E. Weber, A. Hessel, I. Ayala, D. Marion, and P. Schanda, “Cross-correlated relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning R1ρ NMR measurements: Application to protein backbone dynamics measurements,” <i>The Journal of Physical Chemistry B</i>, vol. 120, no. 34. American Chemical Society, pp. 8905–8913, 2016.","chicago":"Kurauskas, Vilius, Emmanuelle Weber, Audrey Hessel, Isabel Ayala, Dominique Marion, and Paul Schanda. “Cross-Correlated Relaxation of Dipolar Coupling and Chemical-Shift Anisotropy in Magic-Angle Spinning R1ρ NMR Measurements: Application to Protein Backbone Dynamics Measurements.” <i>The Journal of Physical Chemistry B</i>. American Chemical Society, 2016. <a href=\"https://doi.org/10.1021/acs.jpcb.6b06129\">https://doi.org/10.1021/acs.jpcb.6b06129</a>.","ama":"Kurauskas V, Weber E, Hessel A, Ayala I, Marion D, Schanda P. Cross-correlated relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning R1ρ NMR measurements: Application to protein backbone dynamics measurements. <i>The Journal of Physical Chemistry B</i>. 2016;120(34):8905-8913. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6b06129\">10.1021/acs.jpcb.6b06129</a>","mla":"Kurauskas, Vilius, et al. “Cross-Correlated Relaxation of Dipolar Coupling and Chemical-Shift Anisotropy in Magic-Angle Spinning R1ρ NMR Measurements: Application to Protein Backbone Dynamics Measurements.” <i>The Journal of Physical Chemistry B</i>, vol. 120, no. 34, American Chemical Society, 2016, pp. 8905–13, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6b06129\">10.1021/acs.jpcb.6b06129</a>.","ista":"Kurauskas V, Weber E, Hessel A, Ayala I, Marion D, Schanda P. 2016. Cross-correlated relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning R1ρ NMR measurements: Application to protein backbone dynamics measurements. The Journal of Physical Chemistry B. 120(34), 8905–8913.","short":"V. Kurauskas, E. Weber, A. Hessel, I. Ayala, D. Marion, P. Schanda, The Journal of Physical Chemistry B 120 (2016) 8905–8913.","apa":"Kurauskas, V., Weber, E., Hessel, A., Ayala, I., Marion, D., &#38; Schanda, P. (2016). Cross-correlated relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning R1ρ NMR measurements: Application to protein backbone dynamics measurements. <i>The Journal of Physical Chemistry B</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jpcb.6b06129\">https://doi.org/10.1021/acs.jpcb.6b06129</a>"},"date_created":"2020-09-18T10:07:07Z","abstract":[{"lang":"eng","text":"Transverse relaxation rate measurements in magic-angle spinning solid-state nuclear magnetic resonance provide information about molecular motions occurring on nanosecond-to-millisecond (ns–ms) time scales. The measurement of heteronuclear (13C, 15N) relaxation rate constants in the presence of a spin-lock radiofrequency field (R1ρ relaxation) provides access to such motions, and an increasing number of studies involving R1ρ relaxation in proteins have been reported. However, two factors that influence the observed relaxation rate constants have so far been neglected, namely, (1) the role of CSA/dipolar cross-correlated relaxation (CCR) and (2) the impact of fast proton spin flips (i.e., proton spin diffusion and relaxation). We show that CSA/D CCR in R1ρ experiments is measurable and that the CCR rate constant depends on ns–ms motions; it can thus provide insight into dynamics. We find that proton spin diffusion attenuates this CCR due to its decoupling effect on the doublet components. For measurements of dynamics, the use of R1ρ rate constants has practical advantages over the use of CCR rates, and this article reveals factors that have so far been disregarded and which are important for accurate measurements and interpretation."}],"oa_version":"None","publication_status":"published","date_published":"2016-08-08T00:00:00Z","page":"8905-8913","day":"08","_id":"8453","author":[{"last_name":"Kurauskas","first_name":"Vilius","full_name":"Kurauskas, Vilius"},{"full_name":"Weber, Emmanuelle","first_name":"Emmanuelle","last_name":"Weber"},{"full_name":"Hessel, Audrey","first_name":"Audrey","last_name":"Hessel"},{"last_name":"Ayala","first_name":"Isabel","full_name":"Ayala, Isabel"},{"last_name":"Marion","full_name":"Marion, Dominique","first_name":"Dominique"},{"full_name":"Schanda, Paul","first_name":"Paul","last_name":"Schanda","id":"7B541462-FAF6-11E9-A490-E8DFE5697425","orcid":"0000-0002-9350-7606"}],"type":"journal_article","status":"public","publisher":"American Chemical Society","date_updated":"2021-01-12T08:19:22Z","year":"2016","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcb.6b06129"}]