{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,29]],"date-time":"2026-10-29T03:30:09Z","timestamp":1793244609960,"version":"4.5.0"},"reference-count":165,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,4,2]],"date-time":"2026-04-02T00:00:00Z","timestamp":1775088000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2026,5,29]],"date-time":"2026-05-29T00:00:00Z","timestamp":1780012800000},"content-version":"vor","delay-in-days":57,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"funder":[{"DOI":"10.13039\/501100003725","name":"National Research Foundation of Korea","doi-asserted-by":"publisher","award":["NRF-2021R1C1C1008776"],"award-info":[{"award-number":["NRF-2021R1C1C1008776"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Nat Commun"],"DOI":"10.1038\/s41467-026-71053-3","type":"journal-article","created":{"date-parts":[[2026,4,2]],"date-time":"2026-04-02T01:56:16Z","timestamp":1775094976000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Machine-learning enhanced simulations predict graphene is microscopically hydrophobic and not wetting transparent"],"prefix":"10.1038","volume":"17","author":[{"given":"Dianwei","family":"Hou","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yevhen","family":"Horbatenko","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7804-1406","authenticated-orcid":false,"given":"Stefan","family":"Ringe","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1618-1056","authenticated-orcid":false,"given":"Minhaeng","family":"Cho","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,4,2]]},"reference":[{"key":"71053_CR1","doi-asserted-by":"publisher","first-page":"666","DOI":"10.1126\/science.1102896","volume":"306","author":"KS Novoselov","year":"2004","unstructured":"Novoselov, K. S. et al. Electric field effect in atomically thin carbon films. Science 306, 666\u2013669 (2004).","journal-title":"Science"},{"key":"71053_CR2","doi-asserted-by":"publisher","DOI":"10.1017\/9781316681619","volume-title":"2D Materials: Properties and Devices","author":"P Avouris","year":"2017","unstructured":"Avouris, P., Heinz, T. F., Low, T. 2D Materials: Properties and Devices. Cambridge University Press: Cambridge, 2017."},{"key":"71053_CR3","doi-asserted-by":"publisher","first-page":"20","DOI":"10.1039\/C0NR00323A","volume":"3","author":"R Mas-Ballest\u00e9","year":"2011","unstructured":"Mas-Ballest\u00e9, R., G\u00f3mez-Navarro, C., G\u00f3mez-Herrero, J. & Zamora, F. 2D materials: to graphene and beyond. Nanoscale 3, 20\u201330 (2011).","journal-title":"Nanoscale"},{"key":"71053_CR4","doi-asserted-by":"publisher","first-page":"6537","DOI":"10.1039\/C4CS00102H","volume":"43","author":"P Mir\u00f3","year":"2014","unstructured":"Mir\u00f3, P., Audiffred, M. & Heine, T. An atlas of two-dimensional materials. Chem. Soc. Rev. 43, 6537\u20136554 (2014).","journal-title":"Chem. Soc. Rev."},{"key":"71053_CR5","doi-asserted-by":"publisher","first-page":"132","DOI":"10.1021\/cr900070d","volume":"110","author":"MJ Allen","year":"2010","unstructured":"Allen, M. J., Tung, V. C. & Kaner, R. B. Honeycomb carbon: A review of graphene. Chem. Rev. 110, 132\u2013145 (2010).","journal-title":"Chem. Rev."},{"key":"71053_CR6","doi-asserted-by":"publisher","first-page":"569","DOI":"10.1038\/nmat3064","volume":"10","author":"AA Balandin","year":"2011","unstructured":"Balandin, A. A. Thermal properties of graphene and nanostructured carbon materials. Nat. Mater. 10, 569\u2013581 (2011).","journal-title":"Nat. Mater."},{"key":"71053_CR7","doi-asserted-by":"publisher","first-page":"611","DOI":"10.1038\/nphoton.2010.186","volume":"4","author":"F Bonaccorso","year":"2010","unstructured":"Bonaccorso, F., Sun, Z., Hasan, T. & Ferrari, A. C. Graphene photonics and optoelectronics. Nat. Photonics 4, 611\u2013622 (2010).","journal-title":"Nat. Photonics"},{"key":"71053_CR8","doi-asserted-by":"publisher","first-page":"109","DOI":"10.1103\/RevModPhys.81.109","volume":"81","author":"AH Castro Neto","year":"2009","unstructured":"Castro Neto, A. H., Guinea, F., Peres, N. M. R., Novoselov, K. S. & Geim, A. K. The electronic properties of graphene. Rev. Mod. Phys. 81, 109\u2013162 (2009).","journal-title":"Rev. Mod. Phys."},{"key":"71053_CR9","doi-asserted-by":"publisher","first-page":"021310","DOI":"10.1063\/5.0040578","volume":"8","author":"YW Sun","year":"2021","unstructured":"Sun, Y. W. et al. Mechanical properties of graphene. Appl. Phys. Rev. 8, 021310 (2021).","journal-title":"Appl. Phys. Rev."},{"key":"71053_CR10","doi-asserted-by":"crossref","unstructured":"Xu, Z. Fundamental properties of graphene. In Zhu, H., Xu, Z., Xie, D. & Fang, Y. (eds.) Graphene, 73\u2013102 (Academic Press, Cambridge, MA, 2018). https:\/\/www.sciencedirect.com\/science\/article\/pii\/B9780128126516000045.","DOI":"10.1016\/B978-0-12-812651-6.00004-5"},{"key":"71053_CR11","doi-asserted-by":"publisher","first-page":"4417","DOI":"10.1039\/C7CS00256D","volume":"46","author":"G Zhao","year":"2017","unstructured":"Zhao, G. et al. The physics and chemistry of graphene-on-surfaces. Chem. Soc. Rev. 46, 4417\u20134449 (2017).","journal-title":"Chem. Soc. Rev."},{"key":"71053_CR12","doi-asserted-by":"publisher","first-page":"6230","DOI":"10.1039\/C5CS00147A","volume":"44","author":"K Chen","year":"2015","unstructured":"Chen, K., Song, S., Liu, F. & Xue, D. Structural design of graphene for use in electrochemical energy storage devices. Chem. Soc. Rev. 44, 6230\u20136257 (2015).","journal-title":"Chem. Soc. Rev."},{"key":"71053_CR13","doi-asserted-by":"publisher","first-page":"35","DOI":"10.1021\/acsenvironau.4c00088","volume":"5","author":"J Kang","year":"2025","unstructured":"Kang, J. et al. Graphene membrane for water-related environmental application: A comprehensive review and perspectives. ACS Environ. Au 5, 35\u201360 (2025).","journal-title":"ACS Environ. Au"},{"key":"71053_CR14","doi-asserted-by":"publisher","first-page":"5117","DOI":"10.1021\/cr400523y","volume":"114","author":"M Liu","year":"2014","unstructured":"Liu, M., Zhang, R. & Chen, W. Graphene-supported nanoelectrocatalysts for fuel cells: Synthesis, properties, and applications. Chem. Rev. 114, 5117\u20135160 (2014).","journal-title":"Chem. Rev."},{"key":"71053_CR15","doi-asserted-by":"publisher","first-page":"1400","DOI":"10.1002\/smll.201502988","volume":"12","author":"Y Xu","year":"2016","unstructured":"Xu, Y. & Liu, J. Graphene as transparent electrodes: Fabrication and new emerging applications. Small 12, 1400\u20131419 (2016).","journal-title":"Small"},{"key":"71053_CR16","doi-asserted-by":"publisher","first-page":"3480","DOI":"10.1002\/smll.201303202","volume":"10","author":"J Zhu","year":"2014","unstructured":"Zhu, J., Yang, D., Yin, Z., Yan, Q. & Zhang, H. Graphene and graphene-based materials for energy storage applications. Small 10, 3480\u20133498 (2014).","journal-title":"Small"},{"key":"71053_CR17","doi-asserted-by":"publisher","DOI":"10.1038\/s41699-023-00431-y","volume":"7","author":"S Angizi","year":"2023","unstructured":"Angizi, S., Hong, L., Huang, X., Selvaganapathy, P. R. & Kruse, P. Graphene versus concentrated aqueous electrolytes: the role of the electrochemical double layer in determining the screening length of an electrolyte. npj 2D Mater. Appl. 7, 67 (2023).","journal-title":"npj 2D Mater. Appl."},{"key":"71053_CR18","doi-asserted-by":"publisher","first-page":"15225","DOI":"10.1039\/D2TC01631A","volume":"10","author":"JD Elliott","year":"2022","unstructured":"Elliott, J. D., Papaderakis, A. A., Dryfe, R. A. W. & Carbone, P. The electrochemical double layer at the graphene\/aqueous electrolyte interface: what we can learn from simulations, experiments, and theory. J. Mater. Chem. C. 10, 15225\u201315262 (2022).","journal-title":"J. Mater. Chem. C."},{"key":"71053_CR19","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1021\/acsnano.2c10215","volume":"17","author":"R Garcia","year":"2023","unstructured":"Garcia, R. Interfacial liquid water on graphite, graphene, and 2D materials. ACS Nano 17, 51\u201369 (2023).","journal-title":"ACS Nano"},{"key":"71053_CR20","doi-asserted-by":"publisher","first-page":"101","DOI":"10.1039\/b808149m","volume":"1","author":"R Devanathan","year":"2008","unstructured":"Devanathan, R. Recent developments in proton exchange membranes for fuel cells. Energy Environ. Sci. 1, 101\u2013119 (2008).","journal-title":"Energy Environ. Sci."},{"key":"71053_CR21","doi-asserted-by":"publisher","first-page":"3690","DOI":"10.1021\/la703358a","volume":"24","author":"DE Moilanen","year":"2008","unstructured":"Moilanen, D. E., Spry, D. & Fayer, M. Water dynamics and proton transfer in nafion fuel cell membranes. Langmuir 24, 3690\u20133698 (2008).","journal-title":"Langmuir"},{"key":"71053_CR22","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-11899-y","volume":"10","author":"J Xu","year":"2019","unstructured":"Xu, J. et al. Transparent proton transport through a two-dimensional nanomesh material. Nat. Commun. 10, 3971 (2019).","journal-title":"Nat. Commun."},{"key":"71053_CR23","doi-asserted-by":"publisher","first-page":"2011","DOI":"10.1021\/acs.macromol.0c02813","volume":"54","author":"HS Sachar","year":"2021","unstructured":"Sachar, H. S., Chava, B. S., Pial, T. H. & Das, S. Hydrogen bonding and its effect on the orientational dynamics of water molecules inside polyelectrolyte brush-induced soft and active nanoconfinement. Macromolecules 54, 2011\u20132021 (2021).","journal-title":"Macromolecules"},{"key":"71053_CR24","doi-asserted-by":"publisher","first-page":"1381","DOI":"10.1021\/acs.jpclett.6b00280","volume":"7","author":"L Joly","year":"2016","unstructured":"Joly, L., Tocci, G., Merabia, S. & Michaelides, A. Strong coupling between nanofluidic transport and interfacial chemistry: How defect reactivity controls liquid\u2013solid friction through hydrogen bonding. J. Phys. Chem. Lett. 7, 1381\u20131386 (2016).","journal-title":"J. Phys. Chem. Lett."},{"key":"71053_CR25","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1007\/s00396-012-2796-6","volume":"291","author":"HB Eral","year":"2013","unstructured":"Eral, H. B., \u2019t Mannetje, D. J. C. M. & Oh, J. M. Contact angle hysteresis: a review of fundamentals and applications. Colloid Polym. Sci. 291, 247\u2013260 (2013).","journal-title":"Colloid Polym. Sci."},{"key":"71053_CR26","doi-asserted-by":"publisher","first-page":"1269","DOI":"10.1163\/156856192X00629","volume":"6","author":"RJ Good","year":"1992","unstructured":"Good, R. J. Contact angle, wetting, and adhesion: a critical review. J. Adhes. Sci. Technol. 6, 1269\u20131302 (1992).","journal-title":"J. Adhes. Sci. Technol."},{"key":"71053_CR27","doi-asserted-by":"publisher","first-page":"102339","DOI":"10.1016\/j.cis.2020.102339","volume":"288","author":"J-W Song","year":"2021","unstructured":"Song, J.-W. & Fan, L.-W. Temperature dependence of the contact angle of water: A review of research progress, theoretical understanding, and implications for boiling heat transfer. Adv. Colloid Interface Sci. 288, 102339 (2021).","journal-title":"Adv. Colloid Interface Sci."},{"key":"71053_CR28","doi-asserted-by":"publisher","first-page":"4049","DOI":"10.1021\/acs.langmuir.0c02817","volume":"37","author":"LA Belyaeva","year":"2021","unstructured":"Belyaeva, L. A., Tang, C., Juurlink, L. & Schneider, G. F. Macroscopic and microscopic wettability of graphene. Langmuir 37, 4049\u20134055 (2021).","journal-title":"Langmuir"},{"key":"71053_CR29","doi-asserted-by":"publisher","first-page":"18C517","DOI":"10.1063\/1.4895541","volume":"141","author":"J Driskill","year":"2014","unstructured":"Driskill, J., Vanzo, D., Bratko, D. & Luzar, A. Wetting transparency of graphene in water. J. Chem. Phys. 141, 18C517 (2014).","journal-title":"J. Chem. Phys."},{"key":"71053_CR30","doi-asserted-by":"publisher","first-page":"217","DOI":"10.1038\/nmat3228","volume":"11","author":"J Rafiee","year":"2012","unstructured":"Rafiee, J. et al. Wetting transparency of graphene. Nat. Mater. 11, 217\u2013222 (2012).","journal-title":"Nat. Mater."},{"key":"71053_CR31","doi-asserted-by":"publisher","first-page":"4708","DOI":"10.1021\/acs.nanolett.6b02228","volume":"16","author":"A Ashraf","year":"2016","unstructured":"Ashraf, A. et al. Doping-induced tunable wettability and adhesion of graphene. Nano Lett. 16, 4708\u20134712 (2016).","journal-title":"Nano Lett."},{"key":"71053_CR32","doi-asserted-by":"publisher","first-page":"4447","DOI":"10.1021\/acs.nanolett.6b01594","volume":"16","author":"G Hong","year":"2016","unstructured":"Hong, G. et al. On the mechanism of hydrophilicity of graphene. Nano Lett. 16, 4447\u20134453 (2016).","journal-title":"Nano Lett."},{"key":"71053_CR33","doi-asserted-by":"publisher","first-page":"959","DOI":"10.1021\/acs.langmuir.6b04193","volume":"33","author":"A Kozbial","year":"2017","unstructured":"Kozbial, A., Trouba, C., Liu, H. & Li, L. Characterization of the intrinsic water wettability of graphite using contact angle measurements: effect of defects on static and dynamic contact angles. Langmuir 33, 959\u2013967 (2017).","journal-title":"Langmuir"},{"key":"71053_CR34","doi-asserted-by":"publisher","first-page":"14106","DOI":"10.1021\/jp4045258","volume":"117","author":"X Li","year":"2013","unstructured":"Li, X., Li, L., Wang, Y., Li, H. & Bian, X. Wetting and interfacial properties of water on the defective graphene. J. Phys. Chem. C. 117, 14106\u201314112 (2013).","journal-title":"J. Phys. Chem. C."},{"key":"71053_CR35","doi-asserted-by":"publisher","first-page":"1602","DOI":"10.1016\/j.chempr.2021.03.006","volume":"7","author":"D Kim","year":"2021","unstructured":"Kim, D. et al. Wettability of graphene and interfacial water structure. Chem. 7, 1602\u20131614 (2021).","journal-title":"Chem."},{"key":"71053_CR36","doi-asserted-by":"publisher","first-page":"2215","DOI":"10.1021\/acs.jpcc.5b10492","volume":"120","author":"AI Aria","year":"2016","unstructured":"Aria, A. I. et al. Time evolution of the wettability of supported graphene under ambient air exposure. J. Phys. Chem. C. 120, 2215\u20132224 (2016).","journal-title":"J. Phys. Chem. C."},{"key":"71053_CR37","doi-asserted-by":"publisher","first-page":"8598","DOI":"10.1021\/la5018328","volume":"30","author":"A Kozbial","year":"2014","unstructured":"Kozbial, A. et al. Study on the surface energy of graphene by contact angle measurements. Langmuir 30, 8598\u20138606 (2014).","journal-title":"Langmuir"},{"key":"71053_CR38","doi-asserted-by":"publisher","first-page":"925","DOI":"10.1038\/nmat3709","volume":"12","author":"Z Li","year":"2013","unstructured":"Li, Z. et al. Effect of airborne contaminants on the wettability of supported graphene and graphite. Nat. Mater. 12, 925\u2013931 (2013).","journal-title":"Nat. Mater."},{"key":"71053_CR39","doi-asserted-by":"publisher","first-page":"6325","DOI":"10.1021\/acs.jpclett.4c01143","volume":"15","author":"SR Carlson","year":"2024","unstructured":"Carlson, S. R., Schullian, O., Becker, M. R. & Netz, R. R. Modeling water interactions with graphene and graphite via force fields consistent with experimental contact angles. J. Phys. Chem. Lett. 15, 6325\u20136333 (2024).","journal-title":"J. Phys. Chem. Lett."},{"key":"71053_CR40","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-06608-0","volume":"9","author":"AV Prydatko","year":"2018","unstructured":"Prydatko, A. V., Belyaeva, L. A., Jiang, L., Lima, L. M. C. & Schneider, G. F. Contact angle measurement of free-standing square-millimeter single-layer graphene. Nat. Commun. 9, 4185 (2018).","journal-title":"Nat. Commun."},{"key":"71053_CR41","doi-asserted-by":"publisher","first-page":"1457","DOI":"10.1021\/la304645w","volume":"29","author":"F Taherian","year":"2013","unstructured":"Taherian, F., Marcon, V., van der Vegt, N. F. A. & Leroy, F. What is the contact angle of water on graphene? Langmuir 29, 1457\u20131465 (2013).","journal-title":"Langmuir"},{"key":"71053_CR42","doi-asserted-by":"publisher","first-page":"100482","DOI":"10.1016\/j.surfrep.2020.100482","volume":"75","author":"LA Belyaeva","year":"2020","unstructured":"Belyaeva, L. A. & Schneider, G. F. Wettability of graphene. Surf. Sci. Rep. 75, 100482 (2020).","journal-title":"Surf. Sci. Rep."},{"key":"71053_CR43","doi-asserted-by":"publisher","unstructured":"Kawaguchi, D. & Tanaka, K. Sum frequency generation (sfg). In Maeda, M., Takahara, A., Kitano, H., Yamaoka, T. & Miura, Y. (eds.) Molecular Soft-Interface Science: Principles, Molecular Design, Characterization and Application, 87\u201399 (Springer Japan, Tokyo, 2019). https:\/\/doi.org\/10.1007\/978-4-431-56877-3_5.","DOI":"10.1007\/978-4-431-56877-3_5"},{"key":"71053_CR44","doi-asserted-by":"publisher","unstructured":"Nihonyanagi, S. & Tahara, T. Vibrational sum frequency generation spectroscopy. In The Surface Science Society of, J. (ed.) Compendium of Surface and Interface Analysis, 801\u2013807 (Springer Singapore, Singapore, 2018). https:\/\/doi.org\/10.1007\/978-981-10-6156-1_127.","DOI":"10.1007\/978-981-10-6156-1_127"},{"key":"71053_CR45","doi-asserted-by":"publisher","DOI":"10.1116\/6.0001401","volume":"17","author":"JD Pickering","year":"2022","unstructured":"Pickering, J. D. et al. Tutorials in vibrational sum frequency generation spectroscopy. I. The foundations. Biointerphases 17, 011201 (2022).","journal-title":"Biointerphases"},{"key":"71053_CR46","doi-asserted-by":"publisher","DOI":"10.1116\/6.0001403","volume":"17","author":"JD Pickering","year":"2022","unstructured":"Pickering, J. D. et al. Tutorials in vibrational sum frequency generation spectroscopy. II. Designing a broadband vibrational sum frequency generation spectrometer. Biointerphases 17, 011202 (2022).","journal-title":"Biointerphases"},{"key":"71053_CR47","doi-asserted-by":"publisher","unstructured":"Pramhaas, V. & Rupprechter, G. Sum frequency generation (SFG) spectroscopy. In Wachs, I. E. & Ba\u00f1ares, M. A. (eds.) Springer Handbook of Advanced Catalyst Characterization, 213\u2013233 (Springer International Publishing, Cham, 2023). https:\/\/doi.org\/10.1007\/978-3-031-07125-6_10.","DOI":"10.1007\/978-3-031-07125-6_10"},{"key":"71053_CR48","doi-asserted-by":"publisher","first-page":"114705","DOI":"10.1063\/1.2179794","volume":"124","author":"W Gan","year":"2006","unstructured":"Gan, W., Wu, D., Zhang, Z., Feng, R. -r & Wang, H. -f Polarization and experimental configuration analyses of sum frequency generation vibrational spectra, structure, and orientational motion of the air\/water interface. J. Chem. Phys. 124, 114705 (2006).","journal-title":"J. Chem. Phys."},{"key":"71053_CR49","doi-asserted-by":"publisher","first-page":"1471","DOI":"10.1021\/acs.jpcc.1c08328","volume":"126","author":"Y Hong","year":"2022","unstructured":"Hong, Y., He, J., Zhang, C. & Wang, X. Probing the structure of water at the interface with graphene oxide using sum frequency generation vibrational spectroscopy. J. Phys. Chem. C. 126, 1471\u20131480 (2022).","journal-title":"J. Phys. Chem. C."},{"key":"71053_CR50","doi-asserted-by":"publisher","first-page":"579","DOI":"10.1146\/annurev-physchem-040412-110138","volume":"64","author":"S Nihonyanagi","year":"2013","unstructured":"Nihonyanagi, S., Mondal, J. A., Yamaguchi, S. & Tahara, T. Structure and dynamics of interfacial water studied by heterodyne-detected vibrational sum-frequency generation. Annu. Rev. Phys. Chem. 64, 579\u2013603 (2013).","journal-title":"Annu. Rev. Phys. Chem."},{"key":"71053_CR51","doi-asserted-by":"publisher","first-page":"10665","DOI":"10.1021\/acs.chemrev.6b00728","volume":"117","author":"S Nihonyanagi","year":"2017","unstructured":"Nihonyanagi, S., Yamaguchi, S. & Tahara, T. Ultrafast dynamics at water interfaces studied by vibrational sum frequency generation spectroscopy. Chem. Rev. 117, 10665\u201310693 (2017).","journal-title":"Chem. Rev."},{"key":"71053_CR52","doi-asserted-by":"publisher","first-page":"7590","DOI":"10.1021\/acs.chemrev.5b00640","volume":"116","author":"F Perakis","year":"2016","unstructured":"Perakis, F. et al. Vibrational spectroscopy and dynamics of water. Chem. Rev. 116, 7590\u20137607 (2016).","journal-title":"Chem. Rev."},{"key":"71053_CR53","doi-asserted-by":"publisher","first-page":"1140","DOI":"10.1021\/cr040377d","volume":"106","author":"YR Shen","year":"2006","unstructured":"Shen, Y. R. & Ostroverkhov, V. Sum-frequency vibrational spectroscopy on water interfaces: Polar orientation of water molecules at interfaces. Chem. Rev. 106, 1140\u20131154 (2006).","journal-title":"Chem. Rev."},{"key":"71053_CR54","doi-asserted-by":"publisher","first-page":"4899","DOI":"10.1021\/acsnano.7b01499","volume":"11","author":"S Singla","year":"2017","unstructured":"Singla, S. et al. Insight on structure of water and ice next to graphene using surface-sensitive spectroscopy. ACS Nano 11, 4899\u20134906 (2017).","journal-title":"ACS Nano"},{"key":"71053_CR55","doi-asserted-by":"publisher","first-page":"e202319503","DOI":"10.1002\/anie.202319503","volume":"63","author":"Y Wang","year":"2024","unstructured":"Wang, Y. et al. Heterodyne-detected sum-frequency generation vibrational spectroscopy reveals aqueous molecular structure at the suspended graphene\/water interface. Angew. Chem. 63, e202319503 (2024).","journal-title":"Angew. Chem."},{"key":"71053_CR56","doi-asserted-by":"publisher","first-page":"506","DOI":"10.1038\/s41586-023-06374-0","volume":"621","author":"Y Xu","year":"2023","unstructured":"Xu, Y., Ma, Y.-B., Gu, F., Yang, S.-S. & Tian, C.-S. Structure evolution at the gate-tunable suspended graphene-water interface. Nature 621, 506\u2013510 (2023).","journal-title":"Nature"},{"key":"71053_CR57","doi-asserted-by":"publisher","first-page":"4876","DOI":"10.1021\/acsnano.4c16486","volume":"19","author":"R Rashmi","year":"2025","unstructured":"Rashmi, R. et al. Revealing the water structure at neutral and charged graphene\/water interfaces through quantum simulations of sum frequency generation spectra. ACS Nano 19, 4876\u20134886 (2025).","journal-title":"ACS Nano"},{"key":"71053_CR58","doi-asserted-by":"publisher","first-page":"24031","DOI":"10.1021\/acs.jpcc.9b05844","volume":"123","author":"LB Dreier","year":"2019","unstructured":"Dreier, L. B. et al. Surface-specific spectroscopy of water at a potentiostatically controlled supported graphene monolayer. J. Phys. Chem. C. 123, 24031\u201324038 (2019).","journal-title":"J. Phys. Chem. C."},{"key":"71053_CR59","doi-asserted-by":"publisher","first-page":"2403820","DOI":"10.1002\/adma.202403820","volume":"36","author":"F Yang","year":"2024","unstructured":"Yang, F. et al. Wetting transparency of single-layer graphene on liquid substrates. Adv. Mater. 36, 2403820 (2024).","journal-title":"Adv. Mater."},{"key":"71053_CR60","doi-asserted-by":"publisher","first-page":"2103620","DOI":"10.1002\/adma.202103620","volume":"34","author":"J Zhang","year":"2022","unstructured":"Zhang, J. et al. Intrinsic wettability in pristine graphene. Adv. Mater. 34, 2103620 (2022).","journal-title":"Adv. Mater."},{"key":"71053_CR61","doi-asserted-by":"publisher","first-page":"249","DOI":"10.1016\/j.apsusc.2018.05.098","volume":"454","author":"F Du","year":"2018","unstructured":"Du, F., Huang, J., Duan, H., Xiong, C. & Wang, J. Wetting transparency of supported graphene is regulated by polarities of liquids and substrates. Appl. Surf. Sci. 454, 249\u2013255 (2018).","journal-title":"Appl. Surf. Sci."},{"key":"71053_CR62","doi-asserted-by":"publisher","DOI":"10.1038\/srep15526","volume":"5","author":"D Kim","year":"2015","unstructured":"Kim, D., Pugno, N. M., Buehler, M. J. & Ryu, S. Solving the controversy on the wetting transparency of graphene. Sci. Rep. 5, 15526 (2015).","journal-title":"Sci. Rep."},{"key":"71053_CR63","doi-asserted-by":"publisher","first-page":"176101","DOI":"10.1103\/PhysRevLett.109.176101","volume":"109","author":"C-J Shih","year":"2012","unstructured":"Shih, C.-J. et al. Breakdown in the wetting transparency of graphene. Phys. Rev. Lett. 109, 176101 (2012).","journal-title":"Phys. Rev. Lett."},{"key":"71053_CR64","doi-asserted-by":"publisher","first-page":"1509","DOI":"10.1021\/nl304647t","volume":"13","author":"R Raj","year":"2013","unstructured":"Raj, R., Maroo, S. C. & Wang, E. N. Wettability of graphene. Nano Lett. 13, 1509\u20131515 (2013).","journal-title":"Nano Lett."},{"key":"71053_CR65","doi-asserted-by":"publisher","first-page":"866","DOI":"10.1038\/nmat3760","volume":"12","author":"C-J Shih","year":"2013","unstructured":"Shih, C.-J., Strano, M. S. & Blankschtein, D. Wetting translucency of graphene. Nat. Mater. 12, 866\u2013869 (2013).","journal-title":"Nat. Mater."},{"key":"71053_CR66","doi-asserted-by":"publisher","first-page":"3798","DOI":"10.1021\/la100231u","volume":"26","author":"YJ Shin","year":"2010","unstructured":"Shin, Y. J. et al. Surface-energy engineering of graphene. Langmuir 26, 3798\u20133802 (2010).","journal-title":"Langmuir"},{"key":"71053_CR67","doi-asserted-by":"publisher","first-page":"8098","DOI":"10.1039\/D0NR08843A","volume":"13","author":"B Gaire","year":"2021","unstructured":"Gaire, B., Singla, S. & Dhinojwala, A. Screening of hydrogen bonding interactions by a single layer graphene. Nanoscale 13, 8098\u20138106 (2021).","journal-title":"Nanoscale"},{"key":"71053_CR68","doi-asserted-by":"publisher","first-page":"12979","DOI":"10.1039\/C8CP01351A","volume":"20","author":"T Ohto","year":"2018","unstructured":"Ohto, T., Tada, H. & Nagata, Y. Structure and dynamics of water at water-graphene and water-hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy. Phys. Chem. Chem. Phys. 20, 12979\u201312985 (2018).","journal-title":"Phys. Chem. Chem. Phys."},{"key":"71053_CR69","doi-asserted-by":"publisher","first-page":"053039","DOI":"10.1088\/1367-2630\/16\/5\/053039","volume":"16","author":"M Temmen","year":"2014","unstructured":"Temmen, M., Ochedowski, O., Schleberger, M., Reichling, M. & Bollmann, T. R. J. Hydration layers trapped between graphene and a hydrophilic substrate. N. J. Phys. 16, 053039 (2014).","journal-title":"N. J. Phys."},{"key":"71053_CR70","doi-asserted-by":"publisher","DOI":"10.3389\/fphy.2021.740627","volume":"9","author":"S-Q Li","year":"2021","unstructured":"Li, S.-Q., Qiu, S., Liu, H., Chen, M. & Gao, J. Confined monolayer ice between CaF2 (111) and graphene: Structure and stability. Front. Phys. 9, 740627 (2021).","journal-title":"Front. Phys."},{"key":"71053_CR71","doi-asserted-by":"publisher","first-page":"1620358","DOI":"10.1080\/00268976.2019.1620358","volume":"118","author":"NK Kaliannan","year":"2020","unstructured":"Kaliannan, N. K. et al. Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water\/air interface. Mol. Phys. 118, 1620358 (2020).","journal-title":"Mol. Phys."},{"key":"71053_CR72","doi-asserted-by":"publisher","first-page":"1153","DOI":"10.1021\/acs.jpclett.9b00291","volume":"10","author":"C Liang","year":"2019","unstructured":"Liang, C., Jeon, J. & Cho, M. Ab initio modeling of the vibrational sum-frequency generation spectrum of interfacial water. J. Phys. Chem. Lett. 10, 1153 (2019).","journal-title":"J. Phys. Chem. Lett."},{"key":"71053_CR73","doi-asserted-by":"publisher","first-page":"033402","DOI":"10.1103\/PhysRevB.84.033402","volume":"84","author":"J Ma","year":"2011","unstructured":"Ma, J. et al. Adsorption and diffusion of water on graphene from first principles. Phys. Rev. B 84, 033402 (2011).","journal-title":"Phys. Rev. B"},{"key":"71053_CR74","doi-asserted-by":"publisher","first-page":"195436","DOI":"10.1103\/PhysRevB.86.195436","volume":"86","author":"I Hamada","year":"2012","unstructured":"Hamada, I. Adsorption of water on graphene: A van der waals density functional study. Phys. Rev. B 86, 195436 (2012).","journal-title":"Phys. Rev. B"},{"key":"71053_CR75","doi-asserted-by":"publisher","first-page":"2359","DOI":"10.1021\/acs.jctc.9b00110","volume":"15","author":"AO Ajala","year":"2019","unstructured":"Ajala, A. O., Voora, V., Mardirossian, N., Furche, F. & Paesani, F. Assessment of density functional theory in predicting interaction energies between water and polycyclic aromatic hydrocarbons: from water on benzene to water on graphene. J. Chem. Theory Comput. 15, 2359\u20132374 (2019).","journal-title":"J. Chem. Theory Comput."},{"key":"71053_CR76","doi-asserted-by":"publisher","first-page":"12041","DOI":"10.1039\/c1cp20609e","volume":"13","author":"E Voloshina","year":"2011","unstructured":"Voloshina, E., Usvyat, D., Sch\u00fctz, M., Dedkov, Y. & Paulus, B. On the physisorption of water on graphene: a CCSD(T) study. Phys. Chem. Chem. Phys. 13, 12041\u201312047 (2011).","journal-title":"Phys. Chem. Chem. Phys."},{"key":"71053_CR77","doi-asserted-by":"publisher","first-page":"358","DOI":"10.1021\/acs.jpclett.8b03679","volume":"10","author":"JG Brandenburg","year":"2019","unstructured":"Brandenburg, J. G. et al. Physisorption of water on graphene: Subchemical accuracy from many-body electronic structure methods. J. Phys. Chem. Lett. 10, 358\u2013368 (2019).","journal-title":"J. Phys. Chem. Lett."},{"key":"71053_CR78","doi-asserted-by":"publisher","first-page":"085425","DOI":"10.1103\/PhysRevB.85.085425","volume":"85","author":"X Li","year":"2012","unstructured":"Li, X. et al. Influence of water on the electronic structure of metal-supported graphene: Insights from van der waals density functional theory. Phys. Rev. B 85, 085425 (2012).","journal-title":"Phys. Rev. B"},{"key":"71053_CR79","doi-asserted-by":"publisher","first-page":"8401","DOI":"10.1021\/acsnano.5b03220","volume":"9","author":"M Munz","year":"2015","unstructured":"Munz, M., Giusca, C. E., Myers-Ward, R. L., Gaskill, D. K. & Kazakova, O. Thickness-dependent hydrophobicity of epitaxial graphene. ACS Nano 9, 8401\u20138411 (2015).","journal-title":"ACS Nano"},{"key":"71053_CR80","doi-asserted-by":"publisher","first-page":"2184","DOI":"10.1021\/acsomega.7b00365","volume":"2","author":"A Akaishi","year":"2017","unstructured":"Akaishi, A., Yonemaru, T. & Nakamura, J. Formation of water layers on graphene surfaces. ACS Omega 2, 2184\u20132190 (2017).","journal-title":"ACS Omega"},{"key":"71053_CR81","doi-asserted-by":"publisher","first-page":"5869","DOI":"10.1021\/acs.jpcb.3c02109","volume":"127","author":"T Inagaki","year":"2023","unstructured":"Inagaki, T., Hatanaka, M. & Saito, S. Anisotropic and finite effects on intermolecular vibration and relaxation dynamics: Low-frequency raman spectroscopy of water film and droplet on graphene by molecular dynamics simulations. J. Phys. Chem. B 127, 5869\u20135880 (2023).","journal-title":"J. Phys. Chem. B"},{"key":"71053_CR82","doi-asserted-by":"publisher","first-page":"62","DOI":"10.1038\/s41586-021-03504-4","volume":"594","author":"A Montenegro","year":"2021","unstructured":"Montenegro, A. et al. Asymmetric response of interfacial water to applied electric fields. Nature 594, 62\u201365 (2021).","journal-title":"Nature"},{"key":"71053_CR83","doi-asserted-by":"publisher","first-page":"303","DOI":"10.1039\/D3FD00107E","volume":"249","author":"Y Wang","year":"2024","unstructured":"Wang, Y., Nagata, Y. & Bonn, M. Substrate effect on charging of electrified graphene\/water interfaces. Faraday Discuss. 249, 303\u2013316 (2024).","journal-title":"Faraday Discuss."},{"key":"71053_CR84","doi-asserted-by":"publisher","first-page":"e202216604","DOI":"10.1002\/anie.202216604","volume":"62","author":"Y Wang","year":"2023","unstructured":"Wang, Y. et al. Direct probe of electrochemical pseudocapacitive pH jump at a graphene electrode**. Angew. Chem. 62, e202216604 (2023).","journal-title":"Angew. Chem."},{"key":"71053_CR85","doi-asserted-by":"publisher","first-page":"E1","DOI":"10.1038\/s41586-022-05669-y","volume":"615","author":"Y Wang","year":"2023","unstructured":"Wang, Y. et al. Chemistry governs water organization at a graphene electrode. Nature 615, E1\u2013E2 (2023).","journal-title":"Nature"},{"key":"71053_CR86","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-62625-w","volume":"16","author":"Y Wang","year":"2025","unstructured":"Wang, Y. et al. Interfaces govern the structure of angstrom-scale confined water solutions. Nat. Commun. 16, 7288 (2025).","journal-title":"Nat. Commun."},{"key":"71053_CR87","doi-asserted-by":"crossref","unstructured":"Wang, Y. et al. Spectral similarity masks structural diversity at hydrophobic water interfaces. Phys. Rev. Lett. 136, 056202 (2026).","DOI":"10.1103\/w27h-sclq"},{"key":"71053_CR88","doi-asserted-by":"crossref","unstructured":"Du, X., Cheng, J. & Tang, F. Machine-learning accelerated computational spectroscopy reveals vibrational signature of the oxidation level of graphene in contact with water. J. Phys. Chem. Lett. 17, 1471\u20131478 (2026).","DOI":"10.1021\/acs.jpclett.5c03713"},{"key":"71053_CR89","doi-asserted-by":"publisher","first-page":"014104","DOI":"10.1103\/PhysRevB.99.014104","volume":"99","author":"R Drautz","year":"2019","unstructured":"Drautz, R. Atomic cluster expansion for accurate and transferable interatomic potentials. Phys. Rev. B 99, 014104 (2019).","journal-title":"Phys. Rev. B"},{"key":"71053_CR90","doi-asserted-by":"publisher","first-page":"024104","DOI":"10.1103\/PhysRevB.102.024104","volume":"102","author":"R Drautz","year":"2020","unstructured":"Drautz, R. Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer. Phys. Rev. B 102, 024104 (2020).","journal-title":"Phys. Rev. B"},{"key":"71053_CR91","doi-asserted-by":"publisher","first-page":"225701","DOI":"10.1103\/PhysRevLett.122.225701","volume":"122","author":"R Jinnouchi","year":"2019","unstructured":"Jinnouchi, R., Lahnsteiner, J., Karsai, F., Kresse, G. & Bokdam, M. Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on the fly with Bayesian inference. Phys. Rev. Lett. 122, 225701 (2019).","journal-title":"Phys. Rev. Lett."},{"key":"71053_CR92","doi-asserted-by":"publisher","first-page":"014105","DOI":"10.1103\/PhysRevB.100.014105","volume":"100","author":"R Jinnouchi","year":"2019","unstructured":"Jinnouchi, R., Karsai, F. & Kresse, G. On-the-fly machine learning force field generation: Application to melting points. Phys. Rev. B 100, 014105 (2019).","journal-title":"Phys. Rev. B"},{"key":"71053_CR93","doi-asserted-by":"publisher","first-page":"234102","DOI":"10.1063\/5.0009491","volume":"152","author":"R Jinnouchi","year":"2020","unstructured":"Jinnouchi, R., Karsai, F., Verdi, C., Asahi, R. & Kresse, G. Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials. J. Chem. Phys. 152, 234102 (2020).","journal-title":"J. Chem. Phys."},{"key":"71053_CR94","doi-asserted-by":"publisher","first-page":"043801","DOI":"10.1103\/PhysRevMaterials.7.043801","volume":"7","author":"Y Lysogorskiy","year":"2023","unstructured":"Lysogorskiy, Y., Bochkarev, A., Mrovec, M. & Drautz, R. Active learning strategies for atomic cluster expansion models. Phys. Rev. Mater. 7, 043801 (2023).","journal-title":"Phys. Rev. Mater."},{"key":"71053_CR95","doi-asserted-by":"publisher","first-page":"5313","DOI":"10.1021\/jp014466v","volume":"106","author":"MJ Schultz","year":"2002","unstructured":"Schultz, M. J., Baldelli, S., Schnitzer, C. & Simonelli, D. Aqueous solution\/air interfaces probed with sum frequency generation spectroscopy. J. Phys. Chem. B 106, 5313\u20135324 (2002).","journal-title":"J. Phys. Chem. B"},{"key":"71053_CR96","doi-asserted-by":"publisher","first-page":"2805","DOI":"10.1073\/pnas.1906243117","volume":"117","author":"K Niu","year":"2020","unstructured":"Niu, K. & Marcus, R. A. Sum frequency generation, calculation of absolute intensities, comparison with experiments, and two-field relaxation-based derivation. Proc. Natl. Acad. Sci. USA 117, 2805\u20132814 (2020).","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"71053_CR97","doi-asserted-by":"publisher","first-page":"204704","DOI":"10.1063\/1.3135147","volume":"130","author":"S Nihonyanagi","year":"2009","unstructured":"Nihonyanagi, S., Yamaguchi, S. & Tahara, T. Direct evidence for orientational flip-flop of water molecules at charged interfaces: A heterodyne-detected vibrational sum frequency generation study. J. Chem. Phys. 130, 204704 (2009).","journal-title":"J. Chem. Phys."},{"key":"71053_CR98","doi-asserted-by":"publisher","first-page":"2790","DOI":"10.1021\/ja809497y","volume":"131","author":"C-S Tian","year":"2009","unstructured":"Tian, C.-S. & Shen, Y. R. Isotopic dilution study of the water\/vapor interface by phase-sensitive sum-frequency vibrational spectroscopy. J. Am. Chem. Soc. 131, 2790\u20132791 (2009).","journal-title":"J. Am. Chem. Soc."},{"key":"71053_CR99","doi-asserted-by":"publisher","first-page":"3912","DOI":"10.1021\/jacs.6b00893","volume":"138","author":"GR Medders","year":"2016","unstructured":"Medders, G. R. & Paesani, F. Dissecting the molecular structure of the air\/water interface from quantum simulations of the sum-frequency generation spectrum. J. Am. Chem. Soc. 138, 3912\u20133919 (2016).","journal-title":"J. Am. Chem. Soc."},{"key":"71053_CR100","doi-asserted-by":"publisher","first-page":"397","DOI":"10.1146\/annurev-physchem-090722-124705","volume":"75","author":"SC Althorpe","year":"2024","unstructured":"Althorpe, S. C. Path integral simulations of condensed-phase vibrational spectroscopy. Annu. Rev. Phys. Chem. 75, 397\u2013420 (2024).","journal-title":"Annu. Rev. Phys. Chem."},{"key":"71053_CR101","doi-asserted-by":"publisher","first-page":"192","DOI":"10.1038\/nature10173","volume":"474","author":"IV Stiopkin","year":"2011","unstructured":"Stiopkin, I. V. et al. Hydrogen bonding at the water surface revealed by isotopic dilution spectroscopy. Nature 474, 192\u2013195 (2011).","journal-title":"Nature"},{"key":"71053_CR102","doi-asserted-by":"publisher","first-page":"451","DOI":"10.1016\/0169-4332(89)90102-5","volume":"41-42","author":"A Koma","year":"1990","unstructured":"Koma, A., Saiki, K. & Sato, Y. Heteroepitaxy of a two-dimensional material on a three-dimensional material. Appl. Surf. Sci. 41-42, 451\u2013456 (1990).","journal-title":"Appl. Surf. Sci."},{"key":"71053_CR103","doi-asserted-by":"publisher","first-page":"9024","DOI":"10.1021\/acs.analchem.0c01158","volume":"92","author":"TG Mayerh\u00f6fer","year":"2020","unstructured":"Mayerh\u00f6fer, T. G., Pahlow, S., H\u00fcbner, U. & Popp, J. CaF2: An ideal substrate material for infrared spectroscopy? Anal. Chem. 92, 9024\u20139031 (2020).","journal-title":"Anal. Chem."},{"key":"71053_CR104","doi-asserted-by":"publisher","first-page":"4983","DOI":"10.1021\/acs.nanolett.3c00818","volume":"23","author":"H Song","year":"2023","unstructured":"Song, H. et al. Enhanced transport and optoelectronic properties of van der waals materials on CaF2 films. Nano Lett. 23, 4983\u20134990 (2023).","journal-title":"Nano Lett."},{"key":"71053_CR105","doi-asserted-by":"publisher","first-page":"7853","DOI":"10.1021\/acs.jpcc.0c00713","volume":"124","author":"J Cen","year":"2020","unstructured":"Cen, J. et al. Adsorption of water molecule on calcium fluoride and magnesium fluoride surfaces: A combined theoretical and experimental study. J. Phys. Chem. C. 124, 7853\u20137859 (2020).","journal-title":"J. Phys. Chem. C."},{"key":"71053_CR106","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1016\/S0039-6028(00)00288-0","volume":"452","author":"NH de Leeuw","year":"2000","unstructured":"de Leeuw, N. H., Purton, J. A., Parker, S. C., Watson, G. W. & Kresse, G. Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces. Surf. Sci. 452, 9\u201319 (2000).","journal-title":"Surf. Sci."},{"key":"71053_CR107","doi-asserted-by":"publisher","first-page":"13116","DOI":"10.1002\/anie.202004686","volume":"59","author":"D Lesnicki","year":"2020","unstructured":"Lesnicki, D., Zhang, Z., Bonn, M., Sulpizi, M. & Backus, E. H. G. Surface charges at the CaF2\/water interface allow very fast intermolecular vibrational-energy transfer. Angew. Chem. 59, 13116\u201313121 (2020).","journal-title":"Angew. Chem."},{"key":"71053_CR108","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.carbon.2013.05.052","volume":"62","author":"V Berry","year":"2013","unstructured":"Berry, V. Impermeability of graphene and its applications. Carbon 62, 1\u201310 (2013).","journal-title":"Carbon"},{"key":"71053_CR109","doi-asserted-by":"publisher","first-page":"22537","DOI":"10.1021\/acsami.8b03776","volume":"10","author":"T Arif","year":"2018","unstructured":"Arif, T., Colas, G. & Filleter, T. Effect of humidity and water intercalation on the tribological behavior of graphene and graphene oxide. ACS Appl. Mater. Interfaces 10, 22537\u201322544 (2018).","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"71053_CR110","doi-asserted-by":"publisher","first-page":"9126","DOI":"10.1039\/C5SM02143J","volume":"11","author":"J Chanda","year":"2015","unstructured":"Chanda, J., Ionov, L., Kirillova, A. & Synytska, A. New insight into icing and de-icing properties of hydrophobic and hydrophilic structured surfaces based on core-shell particles. Soft Matter 11, 9126\u20139134 (2015).","journal-title":"Soft Matter"},{"key":"71053_CR111","doi-asserted-by":"publisher","first-page":"11385","DOI":"10.1021\/acs.jpcc.8b01821","volume":"122","author":"L Chen","year":"2018","unstructured":"Chen, L., He, X., Liu, H., Qian, L. & Kim, S. H. Water adsorption on hydrophilic and hydrophobic surfaces of silicon. J. Phys. Chem. C. 122, 11385\u201311391 (2018).","journal-title":"J. Phys. Chem. C."},{"key":"71053_CR112","doi-asserted-by":"publisher","first-page":"964","DOI":"10.1115\/1.2826087","volume":"121","author":"A Majumdar","year":"1999","unstructured":"Majumdar, A. & Mezic, I. Instability of ultra-thin water films and the mechanism of droplet formation on hydrophilic surfaces. J. Heat. Transf. 121, 964\u2013971 (1999).","journal-title":"J. Heat. Transf."},{"key":"71053_CR113","doi-asserted-by":"publisher","first-page":"119","DOI":"10.1021\/ar500306w","volume":"48","author":"Q Li","year":"2015","unstructured":"Li, Q., Song, J., Besenbacher, F. & Dong, M. Two-dimensional material confined water. Acc. Chem. Res. 48, 119\u2013127 (2015).","journal-title":"Acc. Chem. Res."},{"key":"71053_CR114","doi-asserted-by":"publisher","first-page":"3020","DOI":"10.1007\/s12274-015-0807-x","volume":"8","author":"TRJ Bollmann","year":"2015","unstructured":"Bollmann, T. R. J., Antipina, L. Y., Temmen, M., Reichling, M. & Sorokin, P. B. Hole-doping of mechanically exfoliated graphene by confined hydration layers. Nano Res. 8, 3020\u20133026 (2015).","journal-title":"Nano Res."},{"key":"71053_CR115","doi-asserted-by":"publisher","first-page":"11977","DOI":"10.1021\/acs.langmuir.7b02759","volume":"33","author":"E Dollekamp","year":"2017","unstructured":"Dollekamp, E., Bampoulis, P., Faasen, D. P., Zandvliet, H. J. & Kooij, E. S. Charge induced dynamics of water in a graphene\u2013mica slit pore. Langmuir 33, 11977\u201311985 (2017).","journal-title":"Langmuir"},{"key":"71053_CR116","doi-asserted-by":"publisher","first-page":"2201336","DOI":"10.1002\/advs.202201336","volume":"9","author":"A Okmi","year":"2022","unstructured":"Okmi, A. et al. Discovery of graphene-water membrane structure: Toward high-quality graphene process. Adv. Sci. 9, 2201336 (2022).","journal-title":"Adv. Sci."},{"key":"71053_CR117","doi-asserted-by":"publisher","first-page":"6634","DOI":"10.1021\/ja4121988","volume":"136","author":"D Lee","year":"2014","unstructured":"Lee, D., Ahn, G. & Ryu, S. Two-dimensional water diffusion at a graphene-silica interface. J. Am. Chem. Soc. 136, 6634\u20136642 (2014).","journal-title":"J. Am. Chem. Soc."},{"key":"71053_CR118","doi-asserted-by":"publisher","first-page":"121101","DOI":"10.1063\/1.4798941","volume":"138","author":"A Verdaguer","year":"2013","unstructured":"Verdaguer, A., Segura, J. J., L\u00f3pez-Mir, L., Sauthier, G. & Fraxedas, J. Communication: Growing room temperature ice with graphene. J. Chem. Phys. 138, 121101 (2013).","journal-title":"J. Chem. Phys."},{"key":"71053_CR119","doi-asserted-by":"publisher","first-page":"3633","DOI":"10.1021\/acs.chemrev.9b00512","volume":"120","author":"F Tang","year":"2020","unstructured":"Tang, F. et al. Molecular structure and modeling of water-air and ice-air interfaces monitored by sum-frequency generation. Chem. Rev. 120, 3633\u20133667 (2020).","journal-title":"Chem. Rev."},{"key":"71053_CR120","doi-asserted-by":"publisher","first-page":"7529","DOI":"10.1021\/acs.chemrev.5b00674","volume":"116","author":"M Ceriotti","year":"2016","unstructured":"Ceriotti, M. et al. Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges. Chem. Rev. 116, 7529\u20137550 (2016).","journal-title":"Chem. Rev."},{"key":"71053_CR121","doi-asserted-by":"publisher","first-page":"6818","DOI":"10.1021\/acs.jpclett.4c01315","volume":"15","author":"ML Berrens","year":"2024","unstructured":"Berrens, M. L. et al. Nuclear quantum effects on the electronic structure of water and ice. J. Phys. Chem. Lett. 15, 6818\u20136825 (2024).","journal-title":"J. Phys. Chem. Lett."},{"key":"71053_CR122","doi-asserted-by":"publisher","first-page":"2125","DOI":"10.1021\/acs.jpclett.6b00777","volume":"7","author":"W Fang","year":"2016","unstructured":"Fang, W. et al. Inverse temperature dependence of nuclear quantum effects in dna base pairs.  J. Phys. Chem. Lett. 7, 2125\u20132131 (2016).","journal-title":"J. Phys. Chem. Lett."},{"key":"71053_CR123","doi-asserted-by":"publisher","first-page":"6369","DOI":"10.1073\/pnas.1016653108","volume":"108","author":"X-Z Li","year":"2011","unstructured":"Li, X.-Z., Walker, B. & Michaelides, A. Quantum nature of the hydrogen bond. Proc. Natl. Acad. Sci. USA 108, 6369\u20136373 (2011).","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"71053_CR124","doi-asserted-by":"publisher","first-page":"30107","DOI":"10.1021\/jacs.5c07827","volume":"147","author":"Y Wang","year":"2025","unstructured":"Wang, Y. et al. Spontaneous surface charging and janus nature of the hexagonal boron nitride-water interface. J. Am. Chem. Soc. 147, 30107\u201330116 (2025).","journal-title":"J. Am. Chem. Soc."},{"key":"71053_CR125","doi-asserted-by":"publisher","first-page":"202110","DOI":"10.1063\/1.3033202","volume":"93","author":"TO Wehling","year":"2008","unstructured":"Wehling, T. O., Lichtenstein, A. I. & Katsnelson, M. I. First-principles studies of water adsorption on graphene: The role of the substrate. Appl. Phys. Lett. 93, 202110 (2008).","journal-title":"Appl. Phys. Lett."},{"key":"71053_CR126","doi-asserted-by":"publisher","first-page":"244501","DOI":"10.1063\/1.4986284","volume":"146","author":"M Galib","year":"2017","unstructured":"Galib, M. et al. Mass density fluctuations in quantum and classical descriptions of liquid water. J. Chem. Phys. 146, 244501 (2017).","journal-title":"J. Chem. Phys."},{"key":"71053_CR127","doi-asserted-by":"publisher","first-page":"131102","DOI":"10.1063\/5.0227514","volume":"161","author":"P Montero de Hijes","year":"2024","unstructured":"Montero de Hijes, P., Dellago, C., Jinnouchi, R. & Kresse, G. Density isobar of water and melting temperature of ice: Assessing common density functionals. J. Chem. Phys. 161, 131102 (2024).","journal-title":"J. Chem. Phys."},{"key":"71053_CR128","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","volume":"47","author":"G Kresse","year":"1993","unstructured":"Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558\u2013561 (1993).","journal-title":"Phys. Rev. B"},{"key":"71053_CR129","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","volume":"6","author":"G Kresse","year":"1996","unstructured":"Kresse, G. & Furthm\u00fcller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15\u201350 (1996).","journal-title":"Comput. Mater. Sci."},{"key":"71053_CR130","doi-asserted-by":"publisher","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","volume":"54","author":"G Kresse","year":"1996","unstructured":"Kresse, G. & Furthm\u00fcller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169\u201311186 (1996).","journal-title":"Phys. Rev. B"},{"key":"71053_CR131","doi-asserted-by":"publisher","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","volume":"59","author":"G Kresse","year":"1999","unstructured":"Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758\u20131775 (1999).","journal-title":"Phys. Rev. B"},{"key":"71053_CR132","doi-asserted-by":"publisher","first-page":"97","DOI":"10.1038\/s41524-021-00559-9","volume":"7","author":"Y Lysogorskiy","year":"2021","unstructured":"Lysogorskiy, Y. et al. Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Comput. Mater. 7, 97 (2021).","journal-title":"npj Comput. Mater."},{"key":"71053_CR133","doi-asserted-by":"publisher","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","volume":"50","author":"PE Bl\u00f6chl","year":"1994","unstructured":"Bl\u00f6chl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953\u201317979 (1994).","journal-title":"Phys. Rev. B"},{"key":"71053_CR134","doi-asserted-by":"publisher","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"AD Becke","year":"1988","unstructured":"Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38, 3098\u20133100 (1988).","journal-title":"Phys. Rev. A"},{"key":"71053_CR135","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"C Lee","year":"1988","unstructured":"Lee, C., Yang, W. & Parr, R. G. Development of the colle-salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785\u2013789 (1988).","journal-title":"Phys. Rev. B"},{"key":"71053_CR136","doi-asserted-by":"publisher","first-page":"154122","DOI":"10.1063\/1.5090222","volume":"150","author":"E Caldeweyher","year":"2019","unstructured":"Caldeweyher, E. et al. A generally applicable atomic-charge dependent London dispersion correction. J. Chem. Phys. 150, 154122 (2019).","journal-title":"J. Chem. Phys."},{"key":"71053_CR137","doi-asserted-by":"publisher","first-page":"164702","DOI":"10.1063\/1.5121370","volume":"151","author":"JG Brandenburg","year":"2019","unstructured":"Brandenburg, J. G., Zen, A., Alf\u00e8, D. & Michaelides, A. Interaction between water and carbon nanostructures: How good are current density functional approximations? J. Chem. Phys. 151, 164702 (2019).","journal-title":"J. Chem. Phys."},{"key":"71053_CR138","doi-asserted-by":"publisher","first-page":"146401","DOI":"10.1103\/PhysRevLett.91.146401","volume":"91","author":"J Tao","year":"2003","unstructured":"Tao, J., Perdew, J. P., Staroverov, V. N. & Scuseria, G. E. Climbing the density functional ladder: Nonempirical meta\u2013generalized gradient approximation designed for molecules and solids. Phys. Rev. Lett. 91, 146401 (2003).","journal-title":"Phys. Rev. Lett."},{"key":"71053_CR139","doi-asserted-by":"publisher","first-page":"121103","DOI":"10.1103\/PhysRevB.89.121103","volume":"89","author":"I Hamada","year":"2014","unstructured":"Hamada, I. van der Waals density functional made accurate. Phys. Rev. B 89, 121103 (2014).","journal-title":"Phys. Rev. B"},{"key":"71053_CR140","doi-asserted-by":"publisher","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","author":"C Adamo","year":"1999","unstructured":"Adamo, C. & Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model. J. Chem. Phys. 110, 6158\u20136170 (1999).","journal-title":"J. Chem. Phys."},{"key":"71053_CR141","doi-asserted-by":"publisher","first-page":"124702","DOI":"10.1063\/1.4931106","volume":"143","author":"T Ohto","year":"2015","unstructured":"Ohto, T., Usui, K., Hasegawa, T., Bonn, M. & Nagata, Y. Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function. J. Chem. Phys. 143, 124702 (2015).","journal-title":"J. Chem. Phys."},{"key":"71053_CR142","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"JP Perdew","year":"1996","unstructured":"Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865\u20133868 (1996).","journal-title":"Phys. Rev. Lett."},{"key":"71053_CR143","doi-asserted-by":"publisher","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"S Grimme","year":"2010","unstructured":"Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements h-pu. J. Chem. Phys. 132, 154104 (2010).","journal-title":"J. Chem. Phys."},{"key":"71053_CR144","doi-asserted-by":"publisher","first-page":"890","DOI":"10.1103\/PhysRevLett.80.890","volume":"80","author":"Y Zhang","year":"1998","unstructured":"Zhang, Y. & Yang, W. Comment on \u201cgeneralized gradient approximation made simple\u201d. Phys. Rev. Lett. 80, 890\u2013890 (1998).","journal-title":"Phys. Rev. Lett."},{"key":"71053_CR145","doi-asserted-by":"publisher","first-page":"1302","DOI":"10.1103\/PhysRevB.17.1302","volume":"17","author":"T Schneider","year":"1978","unstructured":"Schneider, T. & Stoll, E. Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions. Phys. Rev. B 17, 1302\u20131322 (1978).","journal-title":"Phys. Rev. B"},{"key":"71053_CR146","doi-asserted-by":"publisher","first-page":"013804","DOI":"10.1103\/PhysRevMaterials.6.013804","volume":"6","author":"A Bochkarev","year":"2022","unstructured":"Bochkarev, A. et al. Efficient parametrization of the atomic cluster expansion. Phys. Rev. Mater. 6, 013804 (2022).","journal-title":"Phys. Rev. Mater."},{"key":"71053_CR147","doi-asserted-by":"publisher","first-page":"014101","DOI":"10.1063\/1.2408420","volume":"126","author":"G Bussi","year":"2007","unstructured":"Bussi, G., Donadio, D. & Parrinello, M. Canonical sampling through velocity rescaling. J. Chem. Phys. 126, 014101 (2007).","journal-title":"J. Chem. Phys."},{"key":"71053_CR148","doi-asserted-by":"crossref","unstructured":"Goreinov, S. A., Oseledets, I. V., Savostyanov, D. V., Tyrtyshnikov, E. E. & Zamarashkin, N. L.How to Find a Good Submatrix, 247\u2013256 (World Scientific, Singapore, 2010). https:\/\/www.worldscientific.com\/doi\/abs\/10.1142\/9789812836021_0015.","DOI":"10.1142\/9789812836021_0015"},{"key":"71053_CR149","doi-asserted-by":"publisher","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","volume":"271","author":"AP Thompson","year":"2022","unstructured":"Thompson, A. P. et al. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm. 271, 108171 (2022).","journal-title":"Comp. Phys. Comm."},{"key":"71053_CR150","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1006\/jcph.1995.1039","volume":"117","author":"S Plimpton","year":"1995","unstructured":"Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1\u201319 (1995).","journal-title":"J. Comput. Phys."},{"key":"71053_CR151","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/S0024-3795(96)00301-1","volume":"261","author":"S Goreinov","year":"1997","unstructured":"Goreinov, S., Tyrtyshnikov, E. & Zamarashkin, N. A theory of pseudoskeleton approximations. Linear Algebra Its Appl. 261, 1\u201321 (1997).","journal-title":"Linear Algebra Its Appl."},{"key":"71053_CR152","doi-asserted-by":"publisher","first-page":"104702","DOI":"10.1063\/1.5016629","volume":"148","author":"F Yesudas","year":"2018","unstructured":"Yesudas, F., Mero, M., Kneipp, J. & Heiner, Z. Vibrational sum-frequency generation spectroscopy of lipid bilayers at repetition rates up to 100 khz. J. Chem. Phys. 148, 104702 (2018).","journal-title":"J. Chem. Phys."},{"key":"71053_CR153","doi-asserted-by":"publisher","first-page":"1187","DOI":"10.1016\/j.chempr.2022.04.002","volume":"8","author":"E Kim","year":"2022","unstructured":"Kim, E. et al. Wettability of graphene, water contact angle, and interfacial water structure. Chem. 8, 1187\u20131200 (2022).","journal-title":"Chem."},{"key":"71053_CR154","doi-asserted-by":"publisher","first-page":"9612","DOI":"10.1039\/D0CC02675A","volume":"56","author":"HS AlSalem","year":"2020","unstructured":"AlSalem, H. S. et al. Imaging the reactivity and width of graphene\u2019s boundary region. Chem. Commun. 56, 9612\u20139615 (2020).","journal-title":"Chem. Commun."},{"key":"71053_CR155","doi-asserted-by":"crossref","unstructured":"Medders, G. R. & Paesani, F. Infrared and Raman spectroscopy of liquid water through \u201cfirst-principles\u201d many-body molecular dynamics. J. Chem. Theory Comput. 11, 1145\u20131154 (2015).","DOI":"10.1021\/ct501131j"},{"key":"71053_CR156","doi-asserted-by":"publisher","first-page":"212411","DOI":"10.1063\/1.4916629","volume":"142","author":"GR Medders","year":"2015","unstructured":"Medders, G. R. & Paesani, F. On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water. J. Chem. Phys. 142, 212411 (2015).","journal-title":"J. Chem. Phys."},{"key":"71053_CR157","doi-asserted-by":"publisher","first-page":"244504","DOI":"10.1063\/1.5006480","volume":"147","author":"SK Reddy","year":"2017","unstructured":"Reddy, S. K., Moberg, D. R., Straight, S. C. & Paesani, F. Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the mb-pol potential energy function. J. Chem. Phys. 147, 244504 (2017).","journal-title":"J. Chem. Phys."},{"key":"71053_CR158","doi-asserted-by":"publisher","first-page":"4356","DOI":"10.1021\/acs.jpcb.8b01726","volume":"122","author":"DR Moberg","year":"2018","unstructured":"Moberg, D. R., Straight, S. C. & Paesani, F. Temperature dependence of the air\/water interface revealed by polarization sensitive sum-frequency generation spectroscopy. J. Phys. Chem. B 122, 4356 (2018).","journal-title":"J. Phys. Chem. B"},{"key":"71053_CR159","doi-asserted-by":"publisher","first-page":"4844","DOI":"10.1021\/ct400696d","volume":"9","author":"GR Medders","year":"2013","unstructured":"Medders, G. R. & Paesani, F. Many-body convergence of the electrostatic properties of water. J. Chem. Theory Comput. 9, 4844\u20134852 (2013).","journal-title":"J. Chem. Theory Comput."},{"key":"71053_CR160","doi-asserted-by":"publisher","first-page":"16437","DOI":"10.1021\/acs.jpcc.4c03444","volume":"128","author":"G Azom","year":"2024","unstructured":"Azom, G., Milet, A., David, R. & Kumar, R. From graphene oxide to graphene: Changes in interfacial water structure and reactivity using deep neural network force fields. J. Phys. Chem. C. 128, 16437\u201316453 (2024).","journal-title":"J. Phys. Chem. C."},{"key":"71053_CR161","doi-asserted-by":"publisher","first-page":"116201","DOI":"10.1103\/7ht1-xv82","volume":"135","author":"T Tabassum","year":"2025","unstructured":"Tabassum, T. et al. Hydrophobic versus hydrophilic nature of the gold-water interface determined by fluctuating local water orientation. Phys. Rev. Lett. 135, 116201 (2025).","journal-title":"Phys. Rev. Lett."},{"key":"71053_CR162","doi-asserted-by":"publisher","first-page":"15253","DOI":"10.1021\/acs.jpcc.0c03576","volume":"124","author":"O Kroutil","year":"2020","unstructured":"Kroutil, O., Pezzotti, S., Gaigeot, M.-P. & Pr^edota, M. Phase-sensitive vibrational sfg spectra from simple classical force field molecular dynamics simulations. J. Phys. Chem. C. 124, 15253\u201315263 (2020).","journal-title":"J. Phys. Chem. C."},{"key":"71053_CR163","doi-asserted-by":"publisher","first-page":"6434","DOI":"10.1021\/ja100508n","volume":"132","author":"Y Nagata","year":"2010","unstructured":"Nagata, Y. & Mukamel, S. Vibrational sum-frequency generation spectroscopy at the water\/lipid interface: Molecular dynamics simulation study. J. Am. Chem. Soc. 132, 6434 (2010).","journal-title":"J. Am. Chem. Soc."},{"key":"71053_CR164","doi-asserted-by":"publisher","first-page":"11792","DOI":"10.1063\/1.1624057","volume":"119","author":"S-T Lin","year":"2003","unstructured":"Lin, S.-T., Blanco, M., Goddard, I. & William, A. The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of lennard-jones fluids. J. Chem. Phys. 119, 11792\u201311805 (2003).","journal-title":"J. Chem. Phys."},{"key":"71053_CR165","doi-asserted-by":"publisher","first-page":"244504","DOI":"10.1063\/1.4973001","volume":"145","author":"MA Caro","year":"2016","unstructured":"Caro, M. A., Laurila, T. & Lopez-Acevedo, O. Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations. J. Chem. Phys. 145, 244504 (2016).","journal-title":"J. Chem. Phys."}],"container-title":["Nature Communications"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41467-026-71053-3","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41467-026-71053-3.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41467-026-71053-3.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,5,29]],"date-time":"2026-05-29T00:02:42Z","timestamp":1780012962000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41467-026-71053-3"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4,2]]},"references-count":165,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["71053"],"URL":"https:\/\/doi.org\/10.1038\/s41467-026-71053-3","relation":{},"ISSN":["2041-1723"],"issn-type":[{"value":"2041-1723","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,4,2]]},"assertion":[{"value":"3 September 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"5 March 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"2 April 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"4792"}}