{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T14:19:10Z","timestamp":1789395550796,"version":"build-2803163510"},"reference-count":77,"publisher":"American Chemical Society (ACS)","issue":"17","license":[{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100003399","name":"Science and Technology Commission of Shanghai Municipality","doi-asserted-by":"publisher","award":["25511102400"],"award-info":[{"award-number":["25511102400"]}],"id":[{"id":"10.13039\/501100003399","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100018537","name":"National Science and Technology Major Project","doi-asserted-by":"publisher","award":["2026ZD0623702"],"award-info":[{"award-number":["2026ZD0623702"]}],"id":[{"id":"10.13039\/501100018537","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22273023"],"award-info":[{"award-number":["22273023"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22373116"],"award-info":[{"award-number":["22373116"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["92477103"],"award-info":[{"award-number":["92477103"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Shanghai Frontiers Science Center of Molecule Intelligent Syntheses","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,14]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Water exhibits many anomalous properties, which have given rise to uninterrupted interest in it. A large number of theoretical models have been proposed to elucidate the unique behavior of water, yet the long-sought-after \u201cuniversal water model\u201d capable of describing the properties of water across diverse thermodynamic conditions remains elusive. Herein, combining advanced fragment-based quantum mechanical calculation and deep learning approach, we present a Deep neural network Potential at the Coupled Cluster considering single, double, and perturbative triple excitations (CCSD(T)) level of theory (DP-CC) to represent the first-principles potential energy surface of water. Utilizing the DP-CC potential, our simulations demonstrate overall good agreement with experimental observations regarding the structural, dynamical, and thermodynamic properties of liquid water and ice Ih. The DP-CC potential provides a reliable way for efficient coupled-cluster-level simulations of liquid water and ice Ih, which may contribute to a better understanding of the origin of the anomalous water properties.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c01715","type":"journal-article","created":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T10:18:10Z","timestamp":1788430690000},"page":"10754-10769","source":"Crossref","is-referenced-by-count":0,"title":["Coupled-Cluster\nTheory for Water Empowered by Quantum\nFragmentation and Deep Learning"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0614-5097","authenticated-orcid":true,"given":"Jinfeng","family":"Liu","sequence":"first","affiliation":[{"name":"China Pharmaceutical University , , ,","place":["Nanjing, China, 210009"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-7749-1052","authenticated-orcid":true,"given":"Xuchao","family":"Zhou","sequence":"additional","affiliation":[{"name":"China Pharmaceutical University , , ,","place":["Nanjing, China, 210009"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiabao","family":"Chen","sequence":"additional","affiliation":[{"name":"China Pharmaceutical University , , ,","place":["Nanjing, China, 210009"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4199-8175","authenticated-orcid":true,"given":"Xiao","family":"He","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200062"]},{"name":"Anqing Normal University , , ,","place":["Anqing, China, 261433"]},{"name":"New York University\u2212East China Normal University Center for Computational Chemistry, New York University Shanghai , ,","place":["Shanghai, China, 200062"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,1]]},"reference":[{"key":"2026091409075832600_cit1","doi-asserted-by":"publisher","first-page":"7459","DOI":"10.1021\/acs.chemrev.6b00363","article-title":"Water-The Most Anomalous Liquid","volume":"116","author":"Pettersson","year":"2016","journal-title":"Chem. 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Rev."},{"key":"2026091409075832600_cit3","doi-asserted-by":"publisher","first-page":"582","DOI":"10.1126\/science.1131939","article-title":"Insights\ninto phases of liquid water from study of its unusual glass-forming\nproperties","volume":"319","author":"Angell","year":"2008","journal-title":"Science"},{"key":"2026091409075832600_cit4","doi-asserted-by":"publisher","first-page":"1267","DOI":"10.1126\/science.aaf3061","article-title":"Quantum\ndynamics in the smallest water droplet","volume":"351","author":"Clary","year":"2016","journal-title":"Science"},{"key":"2026091409075832600_cit5","doi-asserted-by":"publisher","first-page":"8368","DOI":"10.1073\/pnas.1602375113","article-title":"How van der\nWaals interactions\ndetermine the unique properties of water","volume":"113","author":"Morawietz","year":"2016","journal-title":"Proc.\nNatl. Acad. Sci. U. S. 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A."},{"key":"2026091409075832600_cit9","doi-asserted-by":"publisher","first-page":"3232","DOI":"10.1021\/acs.jpclett.8b01131","article-title":"Force Field\nfor Water Based on Neural Network","volume":"9","author":"Wang","year":"2018","journal-title":"J. Phys.\nChem. Lett."},{"key":"2026091409075832600_cit10","doi-asserted-by":"publisher","first-page":"5009","DOI":"10.1021\/acs.jpclett.8b02400","article-title":"The Quest\nfor Accurate Liquid Water Properties from First Principles","volume":"9","author":"Pestana","year":"2018","journal-title":"J. Phys. Chem. Lett."},{"key":"2026091409075832600_cit11","doi-asserted-by":"publisher","first-page":"5607","DOI":"10.1021\/cr500455b","article-title":"Energy-Based Molecular Fragmentation Methods","volume":"115","author":"Collins","year":"2015","journal-title":"Chem. 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Lett."},{"key":"2026091409075832600_cit16","doi-asserted-by":"publisher","first-page":"8077","DOI":"10.1021\/acs.jpclett.3c01791","article-title":"A Status Report on \u2033Gold\nStandard\u2033 Machine-Learned\nPotentials for Water","volume":"14","author":"Yu","year":"2023","journal-title":"J. Phys. Chem. Lett."},{"key":"2026091409075832600_cit17","doi-asserted-by":"publisher","first-page":"146401","DOI":"10.1103\/PhysRevLett.98.146401","article-title":"Generalized\nneural-network representation of high-dimensional\npotential-energy surfaces","volume":"98","author":"Behler","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"2026091409075832600_cit18","doi-asserted-by":"publisher","first-page":"143001","DOI":"10.1103\/physrevlett.120.143001","article-title":"Deep Potential\nMolecular Dynamics: A Scalable Model with the Accuracy of Quantum\nMechanics","volume":"120","author":"Zhang","year":"2018","journal-title":"Phys. Rev. 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Chem.\nPhys."},{"key":"2026091409075832600_cit34","doi-asserted-by":"publisher","first-page":"401","DOI":"10.1146\/annurev.pc.37.100186.002153","article-title":"On the Simulation of Quantum Systems: Path Integral\nMethods","volume":"37","author":"Berne","year":"1986","journal-title":"Annu. Rev. Phys. Chem."},{"key":"2026091409075832600_cit35","doi-asserted-by":"publisher","first-page":"135","DOI":"10.1002\/9780470141526.ch4","article-title":"Path-Integral\nCentroid Methods in Quantum Statistical Mechanics and Dynamics","volume":"93","author":"Voth","year":"1996","journal-title":"Adv. Chem. Phys."},{"key":"2026091409075832600_cit36","doi-asserted-by":"publisher","first-page":"2065","DOI":"10.1039\/C7SC04205A","article-title":"Hydrogen-bond structure dynamics\nin bulk water: insights from ab initio simulations with coupled cluster\ntheory","volume":"9","author":"Liu","year":"2018","journal-title":"Chem. 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