{"issue":"4","title":"Ab initio thermodynamics of liquid and solid water","oa":1,"external_id":{"pmid":["30610171"],"arxiv":["1811.08630"]},"publication_status":"published","user_id":"6785fbc1-c503-11eb-8a32-93094b40e1cf","extern":"1","page":"1110-1115","publisher":"National Academy of Sciences","quality_controlled":"1","_id":"9689","volume":116,"oa_version":"Published Version","author":[{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","first_name":"Bingqing","orcid":"0000-0002-3584-9632","full_name":"Cheng, Bingqing","last_name":"Cheng"},{"last_name":"Engel","full_name":"Engel, Edgar A.","first_name":"Edgar A."},{"first_name":"Jörg","last_name":"Behler","full_name":"Behler, Jörg"},{"first_name":"Christoph","full_name":"Dellago, Christoph","last_name":"Dellago"},{"first_name":"Michele","full_name":"Ceriotti, Michele","last_name":"Ceriotti"}],"doi":"10.1073/pnas.1815117116","status":"public","scopus_import":"1","day":"22","date_published":"2019-01-22T00:00:00Z","language":[{"iso":"eng"}],"article_processing_charge":"No","intvolume":"       116","month":"01","publication_identifier":{"eissn":["1091-6490"],"issn":["0027-8424"]},"article_type":"original","abstract":[{"lang":"eng","text":"A central goal of computational physics and chemistry is to predict material properties by using first-principles methods based on the fundamental laws of quantum mechanics. However, the high computational costs of these methods typically prevent rigorous predictions of macroscopic quantities at finite temperatures, such as heat capacity, density, and chemical potential. Here, we enable such predictions by marrying advanced free-energy methods with data-driven machine-learning interatomic potentials. We show that, for the ubiquitous and technologically essential system of water, a first-principles thermodynamic description not only leads to excellent agreement with experiments, but also reveals the crucial role of nuclear quantum fluctuations in modulating the thermodynamic stabilities of different phases of water."}],"date_created":"2021-07-19T10:17:09Z","citation":{"chicago":"Cheng, Bingqing, Edgar A. Engel, Jörg Behler, Christoph Dellago, and Michele Ceriotti. “Ab Initio Thermodynamics of Liquid and Solid Water.” <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences, 2019. <a href=\"https://doi.org/10.1073/pnas.1815117116\">https://doi.org/10.1073/pnas.1815117116</a>.","apa":"Cheng, B., Engel, E. A., Behler, J., Dellago, C., &#38; Ceriotti, M. (2019). Ab initio thermodynamics of liquid and solid water. <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences. <a href=\"https://doi.org/10.1073/pnas.1815117116\">https://doi.org/10.1073/pnas.1815117116</a>","ieee":"B. Cheng, E. A. Engel, J. Behler, C. Dellago, and M. Ceriotti, “Ab initio thermodynamics of liquid and solid water,” <i>Proceedings of the National Academy of Sciences</i>, vol. 116, no. 4. National Academy of Sciences, pp. 1110–1115, 2019.","ista":"Cheng B, Engel EA, Behler J, Dellago C, Ceriotti M. 2019. Ab initio thermodynamics of liquid and solid water. Proceedings of the National Academy of Sciences. 116(4), 1110–1115.","mla":"Cheng, Bingqing, et al. “Ab Initio Thermodynamics of Liquid and Solid Water.” <i>Proceedings of the National Academy of Sciences</i>, vol. 116, no. 4, National Academy of Sciences, 2019, pp. 1110–15, doi:<a href=\"https://doi.org/10.1073/pnas.1815117116\">10.1073/pnas.1815117116</a>.","ama":"Cheng B, Engel EA, Behler J, Dellago C, Ceriotti M. Ab initio thermodynamics of liquid and solid water. <i>Proceedings of the National Academy of Sciences</i>. 2019;116(4):1110-1115. doi:<a href=\"https://doi.org/10.1073/pnas.1815117116\">10.1073/pnas.1815117116</a>","short":"B. Cheng, E.A. Engel, J. Behler, C. Dellago, M. Ceriotti, Proceedings of the National Academy of Sciences 116 (2019) 1110–1115."},"main_file_link":[{"url":"https://doi.org/10.1073/pnas.1815117116","open_access":"1"}],"type":"journal_article","pmid":1,"year":"2019","publication":"Proceedings of the National Academy of Sciences","date_updated":"2023-02-23T14:05:08Z"}