{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,27]],"date-time":"2026-10-27T15:58:27Z","timestamp":1793116707889,"version":"4.5.0"},"reference-count":37,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2025,5,10]],"date-time":"2025-05-10T00:00:00Z","timestamp":1746835200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2025,5,10]],"date-time":"2025-05-10T00:00:00Z","timestamp":1746835200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Commun Chem"],"DOI":"10.1038\/s42004-025-01544-9","type":"journal-article","created":{"date-parts":[[2025,5,10]],"date-time":"2025-05-10T14:09:29Z","timestamp":1746886169000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["First-principles calculations of solid-phase enthalpy of formation of energetic materials"],"prefix":"10.1038","volume":"8","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8975-9392","authenticated-orcid":false,"given":"Lixiang","family":"Zhong","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8990-8511","authenticated-orcid":false,"given":"Danyang","family":"Liu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maoxin","family":"Hu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaoning","family":"Yang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7507-9126","authenticated-orcid":false,"given":"Ruibin","family":"Liu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3544-3787","authenticated-orcid":false,"given":"Yugui","family":"Yao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,5,10]]},"reference":[{"key":"1544_CR1","doi-asserted-by":"publisher","first-page":"289","DOI":"10.1016\/j.jhazmat.2007.10.039","volume":"151","author":"DM Badgujar","year":"2008","unstructured":"Badgujar, D. M., Talawar, M. B., Asthana, S. N. & Mahulikar, P. P. Advances in science and technology of modern energetic materials: An overview. J. Hazard Mater. 151, 289\u2013305 (2008).","journal-title":"J. Hazard Mater."},{"key":"1544_CR2","doi-asserted-by":"publisher","first-page":"23","DOI":"10.1063\/1.1667908","volume":"48","author":"MJ Kamlet","year":"1968","unstructured":"Kamlet, M. J. & Jacobs, S. J. Chemistry of detonations. I. A simple method for calculating detonation properties of C\u2013H\u2013N\u2013O explosives. J. Chem. Phys. 48, 23\u201335 (1968).","journal-title":"J. Chem. Phys."},{"key":"1544_CR3","doi-asserted-by":"crossref","unstructured":"Kubota, N. Propellants and Explosives: Thermochemical Aspects of Combustion (John Wiley & Sons, 2015).","DOI":"10.1002\/9783527693481"},{"key":"1544_CR4","doi-asserted-by":"publisher","first-page":"11568","DOI":"10.1002\/anie.202104041","volume":"60","author":"NV Muravyev","year":"2021","unstructured":"Muravyev, N. V. What shall we do with the computed detonation performance? Comment on \u201c1,3,4-Oxadiazole bridges: a strategy to improve energetics at the molecular level\u201d. Angew. Chem. Int. Ed. 60, 11568\u201311570 (2021).","journal-title":"Angew. Chem. Int. Ed."},{"key":"1544_CR5","unstructured":"Hess, H. H. Recherches Thermochimiques. Bull. Sci. Acad. Imp. Sci. (St. Petersburg) 8, 257\u2013272 (1840)."},{"key":"1544_CR6","doi-asserted-by":"crossref","unstructured":"Jessup, R. S. Precise Measurement of Heat of Combustion With A Bomb Calorimeter, Vol. 7 (US Department of Commerce, National Bureau of Standards, 1960).","DOI":"10.6028\/NBS.MONO.7"},{"key":"1544_CR7","doi-asserted-by":"publisher","first-page":"577","DOI":"10.1021\/acs.jced.6b00788","volume":"62","author":"Q Sun","year":"2017","unstructured":"Sun, Q. et al. Reply to \u201cComment on \u2018Studies on thermodynamic properties of FOX-7 and its five closed-loop derivatives\u2019\u201d. J. Chem. Eng. Data 62, 577\u2013577 (2017).","journal-title":"J. Chem. Eng. Data"},{"key":"1544_CR8","doi-asserted-by":"publisher","first-page":"654","DOI":"10.1002\/jcc.540160513","volume":"16","author":"D Habibollahzadeh","year":"1995","unstructured":"Habibollahzadeh, D., Grice, M. E., Concha, M. C., Murray, J. S. & Politzer, P. Nonlocal density functional calculation of gas phase heats of formation. J. Comput. Chem. 16, 654\u2013658 (1995).","journal-title":"J. Comput. Chem."},{"key":"1544_CR9","doi-asserted-by":"publisher","first-page":"923","DOI":"10.1080\/002689797171030","volume":"91","author":"P Politzer","year":"1997","unstructured":"Politzer, P., Murray, J. S., Edward Grice, M., Desalvo, M. & Miller, E. Calculation of heats of sublimation and solid phase heats of formation. Mol. Phys. 91, 923\u2013928 (1997).","journal-title":"Mol. Phys."},{"key":"1544_CR10","doi-asserted-by":"publisher","first-page":"445","DOI":"10.1016\/S0010-2180(99)00008-5","volume":"118","author":"BM Rice","year":"1999","unstructured":"Rice, B. M., Pai, S. V. & Hare, J. Predicting heats of formation of energetic materials using quantum mechanical calculations. Combust. Flame 118, 445\u2013458 (1999).","journal-title":"Combust. Flame"},{"key":"1544_CR11","doi-asserted-by":"publisher","first-page":"220","DOI":"10.1016\/j.jmgm.2017.01.013","volume":"72","author":"MA Suntsova","year":"2017","unstructured":"Suntsova, M. A. & Dorofeeva, O. V. Prediction of enthalpies of sublimation of high-nitrogen energetic compounds: modified Politzer model. J. Mol. Graph. Model. 72, 220\u2013228 (2017).","journal-title":"J. Mol. Graph. Model."},{"key":"1544_CR12","doi-asserted-by":"publisher","first-page":"145725","DOI":"10.1016\/j.cej.2023.145725","volume":"474","author":"R Liu","year":"2023","unstructured":"Liu, R. et al. QSPR models for sublimation enthalpy of energetic compounds. Chem. Eng. J. 474, 145725 (2023).","journal-title":"Chem. Eng. J."},{"key":"1544_CR13","doi-asserted-by":"publisher","first-page":"364","DOI":"10.1016\/j.jechem.2021.08.031","volume":"63","author":"C Chen","year":"2021","unstructured":"Chen, C. et al. Accurate machine learning models based on small dataset of energetic materials through spatial matrix featurization methods. J. Energy Chem. 63, 364\u2013375 (2021).","journal-title":"J. Energy Chem."},{"key":"1544_CR14","doi-asserted-by":"publisher","first-page":"15522","DOI":"10.1039\/D1CP02201F","volume":"23","author":"NV Muravyev","year":"2021","unstructured":"Muravyev, N. V., Monogarov, K. A., Melnikov, I. N., Pivkina, A. N. & Kiselev, V. G. Learning to fly: thermochemistry of energetic materials by modified thermogravimetric analysis and highly accurate quantum chemical calculations. Phys. Chem. Chem. Phys. 23, 15522\u201315542 (2021).","journal-title":"Phys. Chem. Chem. Phys."},{"key":"1544_CR15","doi-asserted-by":"publisher","first-page":"292","DOI":"10.1002\/wcms.1249","volume":"6","author":"A Karton","year":"2016","unstructured":"Karton, A. A computational chemist\u2019s guide to accurate thermochemistry for organic molecules. WIREs Comput. Mol. Sci. 6, 292\u2013310 (2016).","journal-title":"WIREs Comput. Mol. Sci."},{"key":"1544_CR16","doi-asserted-by":"publisher","first-page":"1063","DOI":"10.1063\/1.473182","volume":"106","author":"LA Curtiss","year":"1997","unstructured":"Curtiss, L. A., Raghavachari, K., Redfern, P. C. & Pople, J. A. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation. J. Chem. Phys. 106, 1063\u20131079 (1997).","journal-title":"J. Chem. Phys."},{"key":"1544_CR17","doi-asserted-by":"publisher","first-page":"313","DOI":"10.1021\/acs.jced.5b00558","volume":"61","author":"MA Suntsova","year":"2016","unstructured":"Suntsova, M. A. & Dorofeeva, O. V. Use of G4 theory for the assessment of inaccuracies in experimental enthalpies of formation of aromatic nitro compounds. J. Chem. Eng. Data 61, 313\u2013329 (2016).","journal-title":"J. Chem. Eng. Data"},{"key":"1544_CR18","doi-asserted-by":"publisher","first-page":"2813","DOI":"10.1021\/je500440y","volume":"59","author":"MA Suntsova","year":"2014","unstructured":"Suntsova, M. A. & Dorofeeva, O. V. Use of G4 theory for the assessment of inaccuracies in experimental enthalpies of formation of aliphatic nitro compounds and nitramines. J. Chem. Eng. Data 59, 2813\u20132826 (2014).","journal-title":"J. Chem. Eng. Data"},{"key":"1544_CR19","doi-asserted-by":"publisher","first-page":"1005","DOI":"10.1021\/jp0536192","volume":"110","author":"EFC Byrd","year":"2006","unstructured":"Byrd, E. F. C. & Rice, B. M. Improved prediction of heats of formation of energetic materials using quantum mechanical calculations. J. Phys. Chem. A 110, 1005\u20131013 (2006).","journal-title":"J. Phys. Chem. A"},{"key":"1544_CR20","doi-asserted-by":"publisher","first-page":"555","DOI":"10.1080\/00268979709482745","volume":"91","author":"BK Raghavachari","year":"1997","unstructured":"Raghavachari, B. K., Stefanov, B. B. & Curtiss, L. A. Accurate density functional thermochemistry for larger molecules. Mol. Phys. 91, 555\u2013560 (1997).","journal-title":"Mol. Phys."},{"key":"1544_CR21","doi-asserted-by":"publisher","first-page":"28","DOI":"10.1016\/j.comptc.2017.03.006","volume":"1106","author":"OV Dorofeeva","year":"2017","unstructured":"Dorofeeva, O. V. & Osina, E. L. Performance of DFT, MP2, and composite ab initio methods for the prediction of enthalpies of formations of CHON compounds using isodesmic reactions. Comput. Theor. Chem. 1106, 28\u201335 (2017).","journal-title":"Comput. Theor. Chem."},{"key":"1544_CR22","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1501","volume":"11","author":"B Chan","year":"2021","unstructured":"Chan, B., Collins, E. & Raghavachari, K. Applications of isodesmic-type reactions for computational thermochemistry. WIREs Comput. Mol. Sci. 11, e1501 (2021).","journal-title":"WIREs Comput. Mol. Sci."},{"key":"1544_CR23","doi-asserted-by":"publisher","first-page":"11054","DOI":"10.1039\/D2TA01339H","volume":"10","author":"NV Muravyev","year":"2022","unstructured":"Muravyev, N. V., Wozniak, D. R. & Piercey, D. G. Progress and performance of energetic materials: open dataset, tool, and implications for synthesis. J. Mater. Chem. A 10, 11054\u201311073 (2022).","journal-title":"J. Mater. Chem. A"},{"key":"1544_CR24","doi-asserted-by":"publisher","first-page":"575","DOI":"10.1021\/acs.jced.6b00483","volume":"62","author":"NV Muravyev","year":"2017","unstructured":"Muravyev, N. V., Pivkina, A. N. & Kiselev, V. G. Comment on \u201cStudies on thermodynamic properties of FOX-7 and its five closed-loop derivatives\u201d. J. Chem. Eng. Data 62, 575\u2013576 (2017).","journal-title":"J. Chem. Eng. Data"},{"key":"1544_CR25","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","author":"S Grimme","year":"2011","unstructured":"Grimme, S., Ehrlich, S. & Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32, 1456\u20131465 (2011).","journal-title":"J. Comput. Chem."},{"key":"1544_CR26","doi-asserted-by":"publisher","first-page":"171","DOI":"10.1107\/S2052520616003954","volume":"72","author":"CR Groom","year":"2016","unstructured":"Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. The Cambridge Structural Database. Acta Crystallogr. B 72, 171\u2013179 (2016).","journal-title":"Acta Crystallogr. B"},{"key":"1544_CR27","doi-asserted-by":"publisher","first-page":"5808","DOI":"10.1002\/ejic.201402960","volume":"2014","author":"D Fischer","year":"2014","unstructured":"Fischer, D., Klap\u00f6tke, T. M. & Stierstorfer, J. Synthesis and characterization of diaminobisfuroxane. Eur. J. Inorg. Chem. 2014, 5808\u20135811 (2014).","journal-title":"Eur. J. Inorg. Chem."},{"key":"1544_CR28","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.78.245207","volume":"78","author":"S Lany","year":"2008","unstructured":"Lany, S. Semiconductor thermochemistry in density functional calculations. Phys. Rev. B 78, 245207 (2008).","journal-title":"Phys. Rev. B"},{"key":"1544_CR29","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.85.115104","volume":"85","author":"V Stevanovi\u0107","year":"2012","unstructured":"Stevanovi\u0107, V., Lany, S., Zhang, X. & Zunger, A. Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies. Phys. Rev. B 85, 115104 (2012).","journal-title":"Phys. Rev. B"},{"key":"1544_CR30","doi-asserted-by":"publisher","first-page":"2547","DOI":"10.1021\/ja805843n","volume":"131","author":"SE Wheeler","year":"2009","unstructured":"Wheeler, S. E., Houk, K. N., Schleyer, Pv. R. & Allen, W. D. A hierarchy of homodesmotic reactions for thermochemistry. J. Am. Chem. Soc. 131, 2547\u20132560 (2009).","journal-title":"J. Am. Chem. Soc."},{"key":"1544_CR31","doi-asserted-by":"publisher","first-page":"20811","DOI":"10.1039\/C7RA02019H","volume":"7","author":"NBD Lima","year":"2017","unstructured":"Lima, N. B. D., Silva, A. I. S., Santos, V. F. C., Gon\u00e7alves, S. M. C. & Simas, A. M. Europium complexes: choice of efficient synthetic routes from RM1 thermodynamic quantities as figures of merit. RSC Adv. 7, 20811\u201320823 (2017).","journal-title":"RSC Adv."},{"key":"1544_CR32","doi-asserted-by":"publisher","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","volume":"54","author":"G Kresse","year":"1996","unstructured":"Kresse, G. & Furthmuller, 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":"1544_CR33","doi-asserted-by":"publisher","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","volume":"50","author":"PE Blochl","year":"1994","unstructured":"Blochl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953\u201317979 (1994).","journal-title":"Phys. Rev. B"},{"key":"1544_CR34","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":"1544_CR35","doi-asserted-by":"publisher","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","volume":"13","author":"HJ Monkhorst","year":"1976","unstructured":"Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188\u20135192 (1976).","journal-title":"Phys. Rev. B"},{"key":"1544_CR36","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2021.108033","volume":"267","author":"V Wang","year":"2021","unstructured":"Wang, V., Xu, N., Liu, J.-C., Tang, G. & Geng, W.-T. VASPKIT: a user-friendly interface facilitating high-throughput computing and analysis using VASP code. Comput. Phys. Commun. 267, 108033 (2021).","journal-title":"Comput. Phys. Commun."},{"key":"1544_CR37","unstructured":"Ruscic, B. & Bross, D. H. Active thermochemical tables (ATcT) thermochemical values ver. 1.124 (Argonne National Lab., United States, 2022)."}],"container-title":["Communications Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s42004-025-01544-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s42004-025-01544-9","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s42004-025-01544-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,5,10]],"date-time":"2025-05-10T14:09:32Z","timestamp":1746886172000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s42004-025-01544-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5,10]]},"references-count":37,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2025,12]]}},"alternative-id":["1544"],"URL":"https:\/\/doi.org\/10.1038\/s42004-025-01544-9","relation":{},"ISSN":["2399-3669"],"issn-type":[{"value":"2399-3669","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,5,10]]},"assertion":[{"value":"9 January 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"30 April 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"10 May 2025","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":"142"}}