{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,6]],"date-time":"2025-07-06T13:40:07Z","timestamp":1751809207842,"version":"3.41.0"},"publisher-location":"Cham","reference-count":62,"publisher":"Springer Nature Switzerland","isbn-type":[{"value":"9783031975950","type":"print"},{"value":"9783031975967","type":"electronic"}],"license":[{"start":{"date-parts":[[2025,5,28]],"date-time":"2025-05-28T00:00:00Z","timestamp":1748390400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,5,28]],"date-time":"2025-05-28T00:00:00Z","timestamp":1748390400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026]]},"DOI":"10.1007\/978-3-031-97596-7_18","type":"book-chapter","created":{"date-parts":[[2025,7,6]],"date-time":"2025-07-06T13:14:58Z","timestamp":1751807698000},"page":"272-288","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Modeling Polymer Degradation by\u00a0Atomic Oxygen in\u00a0Low Mars and\u00a0Earth Orbits: Are Diffuse Functions Necessary?"],"prefix":"10.1007","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8981-8738","authenticated-orcid":false,"given":"Dario","family":"Campisi","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0009-0000-0582-6379","authenticated-orcid":false,"given":"Giacomo","family":"Pannacci","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5121-5683","authenticated-orcid":false,"given":"Nadia","family":"Balucani","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1264-3877","authenticated-orcid":false,"given":"Marzio","family":"Rosi","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2025,5,28]]},"reference":[{"key":"18_CR1","doi-asserted-by":"publisher","first-page":"48","DOI":"10.1016\/S0168-583X(03)00640-2","volume":"208","author":"E Grossman","year":"2003","unstructured":"Grossman, E., Gouzman, I.: Space environment effects on polymers in low earth orbit. Nucl. Instrum. Methods Phys. Res. B 208, 48\u201357 (2003). https:\/\/doi.org\/10.1016\/S0168-583X(03)00640-2","journal-title":"Nucl. Instrum. Methods Phys. Res. B"},{"issue":"3","key":"18_CR2","doi-asserted-by":"publisher","first-page":"502","DOI":"10.2514\/3.26643","volume":"32","author":"TW Strganac","year":"1995","unstructured":"Strganac, T.W., Letton, A., Rock, N.I., Williams, K.D., Farrow, D.A.: Characterization of polymer films retrieved from Nasa\u2019s long duration exposure facility. J. Spacecr. Rockets 32(3), 502\u2013506 (1995). https:\/\/doi.org\/10.2514\/3.26643","journal-title":"J. Spacecr. Rockets"},{"issue":"4\u20135","key":"18_CR3","doi-asserted-by":"publisher","first-page":"388","DOI":"10.1177\/0954008308089705","volume":"20","author":"K Groh","year":"2008","unstructured":"Groh, K., Banks, B.A., Mccarthy, C.E., Rucker, R.N., Roberts, L.M., Berger, L.A.: Misse 2 peace polymers atomic oxygen erosion experiment on the international space station. High Perform. Polym. 20(4\u20135), 388\u2013409 (2008). https:\/\/doi.org\/10.1177\/0954008308089705","journal-title":"High Perform. Polym."},{"issue":"2","key":"18_CR4","doi-asserted-by":"publisher","first-page":"492","DOI":"10.1021\/am201509n","volume":"4","author":"TK Minton","year":"2012","unstructured":"Minton, T.K., et al.: Atomic oxygen effects on POSS polyimides in low earth orbit. ACS Appl. Mater. Interfaces. 4(2), 492\u2013502 (2012). https:\/\/doi.org\/10.1021\/am201509n","journal-title":"ACS Appl. Mater. Interfaces."},{"issue":"15","key":"18_CR5","doi-asserted-by":"publisher","first-page":"2780","DOI":"10.1021\/jp4121029","volume":"118","author":"A Rahnamoun","year":"2014","unstructured":"Rahnamoun, A., van Duin, A.: Reactive molecular dynamics simulation on the disintegration of Kapton, POSS polyimide, amorphous silica, and Teflon during atomic oxygen impact using the ReaxFF reactive force-field method. J. Phys. Chem. A 118(15), 2780\u20132787 (2014). https:\/\/doi.org\/10.1021\/jp4121029","journal-title":"J. Phys. Chem. A"},{"key":"18_CR6","doi-asserted-by":"publisher","DOI":"10.1016\/j.polymdegradstab.2022.110134","volume":"205","author":"Y Zhang","year":"2022","unstructured":"Zhang, Y., et al.: The effects of atomic oxygen and ion irradiation degradation on multi-polymers: a combined ground-based exposure and ReaxFF-MD simulation. Polym. Degrad. Stab. 205, 110134 (2022). https:\/\/doi.org\/10.1016\/j.polymdegradstab.2022.110134","journal-title":"Polym. Degrad. Stab."},{"issue":"30","key":"18_CR7","doi-asserted-by":"publisher","first-page":"8359","DOI":"10.1021\/acs.jpca.5b03783","volume":"119","author":"F Zeng","year":"2015","unstructured":"Zeng, F., Peng, C., Liu, Y., Qu, J.: Reactive molecular dynamics simulations on the disintegration of PVDF, FP-POSS, and their composite during atomic oxygen impact. J. Phys. Chem. A 119(30), 8359\u20138368 (2015). https:\/\/doi.org\/10.1021\/acs.jpca.5b03783","journal-title":"J. Phys. Chem. A"},{"issue":"22","key":"18_CR8","doi-asserted-by":"publisher","first-page":"9621","DOI":"10.1021\/acs.jpclett.0c02866","volume":"11","author":"C Cavallotti","year":"2020","unstructured":"Cavallotti, C., et al.: Theoretical study of the extent of intersystem crossing in the O($$^3$$P) + C$$_6$$H$$_6$$ reaction with experimental validation. J. Phys. Chem. Lett. 11(22), 9621\u20139628 (2020). https:\/\/doi.org\/10.1021\/acs.jpclett.0c02866","journal-title":"J. Phys. Chem. Lett."},{"key":"18_CR9","doi-asserted-by":"publisher","first-page":"161","DOI":"10.1039\/D2FD00037G","volume":"238","author":"C Cavallotti","year":"2022","unstructured":"Cavallotti, C., et al.: Crossed-beam and theoretical studies of multichannel nonadiabatic reactions: branching fractions and role of intersystem crossing for O($$^3$$P) + 1,3-butadiene. Faraday Discuss. 238, 161\u2013182 (2022). https:\/\/doi.org\/10.1039\/D2FD00037G","journal-title":"Faraday Discuss."},{"issue":"27","key":"18_CR10","doi-asserted-by":"publisher","first-page":"4619","DOI":"10.1021\/acs.jpca.6b01564","volume":"120","author":"I Gimondi","year":"2016","unstructured":"Gimondi, I., Cavallotti, C., Vanuzzo, G., Balucani, N., Casavecchia, P.: Reaction dynamics of O($$^3$$P) + propyne: II. primary products, branching ratios, and role of intersystem crossing from Ab initio coupled triplet\/singlet potential energy surfaces and statistical calculations. J. Phys. Chem. A 120(27), 4619\u20134633 (2016). https:\/\/doi.org\/10.1021\/acs.jpca.6b01564","journal-title":"J. Phys. Chem. A"},{"issue":"26","key":"18_CR11","doi-asserted-by":"publisher","first-page":"14632","DOI":"10.1021\/jp512670y","volume":"119","author":"F Leonori","year":"2015","unstructured":"Leonori, F., et al.: Experimental and theoretical studies on the dynamics of the O($$^3$$P) + propene reaction: primary products, branching ratios, and role of intersystem crossing. J. Phys. Chem. C 119(26), 14632\u201314652 (2015). https:\/\/doi.org\/10.1021\/jp512670y","journal-title":"J. Phys. Chem. C"},{"issue":"25","key":"18_CR12","doi-asserted-by":"publisher","first-page":"9733","DOI":"10.1073\/pnas.1202672109","volume":"109","author":"B Fu","year":"2012","unstructured":"Fu, B., et al.: Intersystem crossing and dynamics in O($$^3$$P) + C$$_2$$H$$_4$$ multichannel reaction: experiment validates theory. Proc. Natl. Acad. Sci. U.S.A. 109(25), 9733\u20139738 (2012). https:\/\/doi.org\/10.1073\/pnas.1202672109","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"issue":"12","key":"18_CR13","doi-asserted-by":"publisher","first-page":"1405","DOI":"10.1038\/s41557-022-01047-3","volume":"14","author":"P Recio","year":"2022","unstructured":"Recio, P., et al.: Intersystem crossing in the entrance channel of the reaction of O($$^3$$P) with pyridine. Nat. Chem. 14(12), 1405\u20131412 (2022). https:\/\/doi.org\/10.1038\/s41557-022-01047-3","journal-title":"Nat. Chem."},{"issue":"38","key":"18_CR14","doi-asserted-by":"publisher","first-page":"8434","DOI":"10.1021\/acs.jpca.1c06913","volume":"125","author":"G Vanuzzo","year":"2021","unstructured":"Vanuzzo, G., et al.: Crossed-beam and theoretical studies of the O($$^3$$P, $$^1$$D) + benzene reactions: primary products, branching fractions, and role of intersystem crossing. J. Phys. Chem. A 125(38), 8434\u20138453 (2021). https:\/\/doi.org\/10.1021\/acs.jpca.1c06913","journal-title":"J. Phys. Chem. A"},{"issue":"45","key":"18_CR15","doi-asserted-by":"publisher","first-page":"9785","DOI":"10.1021\/acs.jpca.1c05817","volume":"125","author":"K Ramasesha","year":"2021","unstructured":"Ramasesha, K., Savee, J.D., Z\u00e1dor, J., Osborn, D.L.: A new pathway for intersystem crossing: unexpected products in the O($$^3$$P) + cyclopentene reaction. J. Phys. Chem. A 125(45), 9785\u20139801 (2021). https:\/\/doi.org\/10.1021\/acs.jpca.1c05817","journal-title":"J. Phys. Chem. A"},{"issue":"3","key":"18_CR16","doi-asserted-by":"publisher","first-page":"685","DOI":"10.1021\/acs.jpca.2c07708","volume":"127","author":"P Liang","year":"2023","unstructured":"Liang, P., et al.: Reactions O($$^3$$P, $$^1$$D) + HCCCN(X$$^1$$$$  \\Sigma ^+$$) (cyanoacetylene): crossed-beam and theoretical studies and implications for the chemistry of extraterrestrial environments. J. Phys. Chem. A 127(3), 685\u2013703 (2023). https:\/\/doi.org\/10.1021\/acs.jpca.2c07708","journal-title":"J. Phys. Chem. A"},{"key":"18_CR17","doi-asserted-by":"publisher","first-page":"523","DOI":"10.1039\/D3FD00181D","volume":"251","author":"N Balucani","year":"2024","unstructured":"Balucani, N., et al.: Crossed molecular beam experiments and theoretical simulations on the multichannel reaction of toluene with atomic oxygen. Faraday Discuss. 251, 523\u2013549 (2024). https:\/\/doi.org\/10.1039\/D3FD00181D","journal-title":"Faraday Discuss."},{"issue":"2","key":"18_CR18","doi-asserted-by":"publisher","first-page":"161","DOI":"10.1080\/0144235X.2015.1039293","volume":"34","author":"FL Piergiorgio Casavecchia","year":"2015","unstructured":"Piergiorgio Casavecchia, F.L., Balucani, N.: Reaction dynamics of oxygen atoms with unsaturated hydrocarbons from crossed molecular beam studies: primary products, branching ratios and role of intersystem crossing. Int. Rev. Phys. Chem. 34(2), 161\u2013204 (2015). https:\/\/doi.org\/10.1080\/0144235X.2015.1039293","journal-title":"Int. Rev. Phys. Chem."},{"issue":"50","key":"18_CR19","doi-asserted-by":"publisher","first-page":"12498","DOI":"10.1021\/acs.jpca.5b07979","volume":"119","author":"N Balucani","year":"2015","unstructured":"Balucani, N., Leonori, F., Casavecchia, P., Fu, B., Bowman, J.M.: Crossed molecular beams and Quasiclassical trajectory surface hopping studies of the multichannel nonadiabatic O($$^3$$P) + ethylene reaction at high collision energy. J. Phys. Chem. A 119(50), 12498\u201312511 (2015). https:\/\/doi.org\/10.1021\/acs.jpca.5b07979","journal-title":"J. Phys. Chem. A"},{"key":"18_CR20","doi-asserted-by":"publisher","unstructured":"Rosi, M., Balucani, N., Casavecchia, P., Mancini, L., Pannacci, G., Vanuzzo, G.: A computational strategy for the theoretical investigation of the reactions between atomic oxygen and aromatic compounds. In: Computational Science and Its Applications \u2013 ICCSA 2024 Workshops, vol. 14818, pp. 71\u201383 (2024).https:\/\/doi.org\/10.1007\/978-3-031-65273-8_5","DOI":"10.1007\/978-3-031-65273-8_5"},{"issue":"1795","key":"18_CR21","doi-asserted-by":"publisher","first-page":"1149","DOI":"10.1098\/rsta.2002.0993","volume":"360","author":"R Catlow","year":"2002","unstructured":"Catlow, R., Burke, P., Goodfellow, J., Tildesley, D., Wilson, M., Morokuma, K.: New challenges in quantum chemistry: quests for accurate calculations for large molecular systems. Philos. Trans. R. Soc. A 360(1795), 1149\u20131164 (2002). https:\/\/doi.org\/10.1098\/rsta.2002.0993","journal-title":"Philos. Trans. R. Soc. A"},{"key":"18_CR22","unstructured":"Campisi, D.: Interstellar catalysts and the PAH universe. Scolarly Publications Leiden University (2021). https:\/\/hdl.handle.net\/1887\/3210124"},{"key":"18_CR23","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2020.137652","volume":"754","author":"M Kayanuma","year":"2020","unstructured":"Kayanuma, M., Suzuki, S., Choe, Y.K., Shimoi, Y.: Structure dependency of the reactivity of aromatic hydrocarbons involving the formation of oxygenated polycyclic aromatic hydrocarbons (OPAHs). Chem. Phys. Lett. 754, 137652 (2020). https:\/\/doi.org\/10.1016\/j.cplett.2020.137652","journal-title":"Chem. Phys. Lett."},{"issue":"11","key":"18_CR24","doi-asserted-by":"publisher","first-page":"1404","DOI":"10.1002\/bbpc.199000043","volume":"94","author":"H Frerichs","year":"1990","unstructured":"Frerichs, H., Tappe, M., Wagner, H.G.: Comparison of the reactions of mono- and polycyclic aromatic hydrocarbons with oxygen atoms. Ber. Bunsenges. Phys. Chem. 94(11), 1404\u20131407 (1990). https:\/\/doi.org\/10.1002\/bbpc.199000043","journal-title":"Ber. Bunsenges. Phys. Chem."},{"key":"18_CR25","doi-asserted-by":"publisher","first-page":"1557","DOI":"10.1039\/C9CP05440E","volume":"22","author":"D Campisi","year":"2020","unstructured":"Campisi, D., et al.: Superhydrogenation of pentacene: the reactivity of zigzag-edges. Phys. Chem. Chem. Phys. 22, 1557\u20131565 (2020). https:\/\/doi.org\/10.1039\/C9CP05440E","journal-title":"Phys. Chem. Chem. Phys."},{"key":"18_CR26","doi-asserted-by":"publisher","first-page":"6738","DOI":"10.1039\/C9CP06523G","volume":"22","author":"D Campisi","year":"2020","unstructured":"Campisi, D., Candian, A.: Do defects in PAHs promote catalytic activity in space? stone-wales pyrene as a test case. Phys. Chem. Chem. Phys. 22, 6738\u20136748 (2020). https:\/\/doi.org\/10.1039\/C9CP06523G","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"13","key":"18_CR27","doi-asserted-by":"publisher","first-page":"2770","DOI":"10.1021\/acs.jpca.1c02326","volume":"125","author":"D Campisi","year":"2021","unstructured":"Campisi, D., Lamberts, T., Dzade, N.Y., Martinazzo, R., ten Kate, I.L., Tielens, A.: Interaction of aromatic molecules with forsterite: accuracy of the periodic DFT-D4 method. J. Phys. Chem. A 125(13), 2770\u20132781 (2021). https:\/\/doi.org\/10.1021\/acs.jpca.1c02326","journal-title":"J. Phys. Chem. A"},{"issue":"2","key":"18_CR28","doi-asserted-by":"publisher","first-page":"2282","DOI":"10.1093\/mnras\/stae1962","volume":"533","author":"D Campisi","year":"2024","unstructured":"Campisi, D., Tielens, A., Dononelli, W.: The role of point defect reconstructions and polycyclic aromatic hydrocarbons in silicate dust preservation. Mon. Not. R. Astron. Soc. 533(2), 2282\u20132293 (2024). https:\/\/doi.org\/10.1093\/mnras\/stae1962","journal-title":"Mon. Not. R. Astron. Soc."},{"issue":"8","key":"18_CR29","doi-asserted-by":"publisher","first-page":"2009","DOI":"10.1021\/acsearthspacechem.2c00084","volume":"6","author":"D Campisi","year":"2022","unstructured":"Campisi, D., Lamberts, T., Dzade, N.Y., Martinazzo, R., ten Kate, I.L., Tielens, A.: Adsorption of polycyclic aromatic hydrocarbons and C$$_{60}$$ onto forsterite: C-H bond activation by the Schottky vacancy. ACS Earth Space Chem. 6(8), 2009\u20132023 (2022). https:\/\/doi.org\/10.1021\/acsearthspacechem.2c00084","journal-title":"ACS Earth Space Chem."},{"key":"18_CR30","doi-asserted-by":"publisher","first-page":"1869","DOI":"10.1039\/D1CP05183K","volume":"24","author":"MN McCabe","year":"2022","unstructured":"McCabe, M.N., et al.: Formation of phenylacetylene and benzocyclobutadiene in the ortho-benzyne + acetylene reaction. Phys. Chem. Chem. Phys. 24, 1869\u20131876 (2022). https:\/\/doi.org\/10.1039\/D1CP05183K","journal-title":"Phys. Chem. Chem. Phys."},{"key":"18_CR31","doi-asserted-by":"publisher","first-page":"289","DOI":"10.1146\/annurev.astro.46.060407.145211","volume":"46","author":"A Tielens","year":"2008","unstructured":"Tielens, A.: Interstellar polycyclic aromatic hydrocarbon molecules. Annu. Rev. Astron. Astrophys. 46, 289\u2013337 (2008). https:\/\/doi.org\/10.1146\/annurev.astro.46.060407.145211","journal-title":"Annu. Rev. Astron. Astrophys."},{"key":"18_CR32","doi-asserted-by":"publisher","first-page":"631","DOI":"10.1146\/annurev.pc.34.100183.003215","volume":"34","author":"RG Parr","year":"1983","unstructured":"Parr, R.G.: Density functional theory. Annu. Rev. Phys. Chem. 34, 631\u2013656 (1983). https:\/\/doi.org\/10.1146\/annurev.pc.34.100183.003215","journal-title":"Annu. Rev. Phys. Chem."},{"issue":"8","key":"18_CR33","doi-asserted-by":"publisher","DOI":"10.1063\/1.2834918","volume":"128","author":"JD Chai","year":"2008","unstructured":"Chai, J.D., Head-Gordon, M.: Systematic optimization of long-range corrected hybrid density functionals. J. Chem. Phys. 128(8), 084106 (2008). https:\/\/doi.org\/10.1063\/1.2834918","journal-title":"J. Chem. Phys."},{"key":"18_CR34","doi-asserted-by":"publisher","first-page":"6615","DOI":"10.1039\/B810189B","volume":"10","author":"JD Chai","year":"2008","unstructured":"Chai, J.D., Head-Gordon, M.: Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys. Chem. Chem. Phys. 10, 6615\u20136620 (2008). https:\/\/doi.org\/10.1039\/B810189B","journal-title":"Phys. Chem. Chem. Phys."},{"key":"18_CR35","doi-asserted-by":"publisher","first-page":"105","DOI":"10.1016\/j.cplett.2017.02.036","volume":"683","author":"A Caracciolo","year":"2017","unstructured":"Caracciolo, A., Vanuzzo, G., Balucani, N., Stranges, D., Cavallotti, C., Casavecchia, P.: Observation of H displacement and H$$_2$$ elimination channels in the reaction of O($$^3$$P) with 1-butene from crossed beams and theoretical studies. Chem. Phys. Lett. 683, 105\u2013111 (2017). https:\/\/doi.org\/10.1016\/j.cplett.2017.02.036","journal-title":"Chem. Phys. Lett."},{"key":"18_CR36","doi-asserted-by":"publisher","first-page":"315","DOI":"10.1051\/jcp\/1981780315","volume":"78","author":"R Ahlrichs","year":"1981","unstructured":"Ahlrichs, R., Taylor, P.R.: The choice of gaussian basis sets for molecular electronic structure calculations. J. Chim. Phys. 78, 315\u2013324 (1981). https:\/\/doi.org\/10.1051\/jcp\/1981780315","journal-title":"J. Chim. Phys."},{"issue":"3","key":"18_CR37","doi-asserted-by":"publisher","first-page":"1045","DOI":"10.1021\/ci600510j","volume":"47","author":"KL Schuchardt","year":"2007","unstructured":"Schuchardt, K.L., et al.: Basis set exchange: a community database for computational sciences. J. Chem. Inf. Model. 47(3), 1045\u20131052 (2007). https:\/\/doi.org\/10.1021\/ci600510j","journal-title":"J. Chem. Inf. Model."},{"issue":"9","key":"18_CR38","doi-asserted-by":"publisher","first-page":"1384","DOI":"10.1021\/jp021590l","volume":"107","author":"BJ Lynch","year":"2003","unstructured":"Lynch, B.J., Zhao, Y., Truhlar, D.G.: Effectiveness of diffuse basis functions for calculating relative energies by density functional theory. J. Phys. Chem. A 107(9), 1384\u20131388 (2003). https:\/\/doi.org\/10.1021\/jp021590l","journal-title":"J. Phys. Chem. A"},{"issue":"20","key":"18_CR39","doi-asserted-by":"publisher","first-page":"9234","DOI":"10.1063\/1.1515484","volume":"117","author":"F Jensen","year":"2002","unstructured":"Jensen, F.: Polarization consistent basis sets. III. the importance of diffuse functions. J. Chem. Phys. 117(20), 9234\u20139240 (2002). https:\/\/doi.org\/10.1063\/1.1515484","journal-title":"J. Chem. Phys."},{"issue":"10","key":"18_CR40","doi-asserted-by":"publisher","first-page":"3027","DOI":"10.1021\/ct200106a","volume":"7","author":"E Papajak","year":"2011","unstructured":"Papajak, E., Zheng, J., Xu, X., Leverentz, H.R., Truhlar, D.G.: Perspectives on basis sets beautiful: seasonal plantings of diffuse basis functions. J. Chem. Theory Comput. 7(10), 3027\u20133034 (2011). https:\/\/doi.org\/10.1021\/ct200106a","journal-title":"J. Chem. Theory Comput."},{"issue":"3","key":"18_CR41","doi-asserted-by":"publisher","first-page":"597","DOI":"10.1021\/ct900566x","volume":"6","author":"E Papajak","year":"2010","unstructured":"Papajak, E., Truhlar, D.G.: Efficient diffuse basis sets for density functional theory. J. Chem. Theory Comput. 6(3), 597\u2013601 (2010). https:\/\/doi.org\/10.1021\/ct900566x","journal-title":"J. Chem. Theory Comput."},{"key":"18_CR42","doi-asserted-by":"publisher","first-page":"229","DOI":"10.1016\/S0166-1280(99)00434-0","volume":"501\u2013502","author":"CK Skylaris","year":"2000","unstructured":"Skylaris, C.K., Gagliardi, L., Handy, N., Ioannou, A., Spencer, S., Willetts, A.: On the resolution of identity coulomb energy approximation in density functional theory. J. Mol. Struct. THEOCHEM 501\u2013502, 229\u2013239 (2000). https:\/\/doi.org\/10.1016\/S0166-1280(99)00434-0","journal-title":"J. Mol. Struct. THEOCHEM"},{"issue":"1","key":"18_CR43","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s00214-009-0608-y","volume":"124","author":"TB Pedersen","year":"2009","unstructured":"Pedersen, T.B., Aquilante, F., Lindh, R.: Density fitting with auxiliary basis sets from Cholesky decompositions. Theor. Chem. Acc. 124(1), 1\u201310 (2009). https:\/\/doi.org\/10.1007\/s00214-009-0608-y","journal-title":"Theor. Chem. Acc."},{"issue":"10","key":"18_CR44","doi-asserted-by":"publisher","first-page":"1259","DOI":"10.1016\/S1872-5813(22)60021-5","volume":"50","author":"XW Qu","year":"2022","unstructured":"Qu, X.W., Zuo, P.P., Li, Y.M., Li, N., Shen, W.Z.: Mechanism for the catalytic thermal polycondensation of naphthalene at low temperature. J. Fuel Chem. Technol. 50(10), 1259\u20131270 (2022). https:\/\/doi.org\/10.1016\/S1872-5813(22)60021-5","journal-title":"J. Fuel Chem. Technol."},{"issue":"3","key":"18_CR45","doi-asserted-by":"publisher","first-page":"285","DOI":"10.1002\/mame.200600409","volume":"292","author":"T Hanemann","year":"2007","unstructured":"Hanemann, T., B\u00f6hm, J., Honnef, K., Ritzhaupt-Kleissl, E., HauSSelt, J.: Polymer\/phenanthrene-derivative host-guest systems: rheological, optical and thermal properties. Macromol. Mater. Eng. 292(3), 285\u2013294 (2007). https:\/\/doi.org\/10.1002\/mame.200600409","journal-title":"Macromol. Mater. Eng."},{"issue":"22","key":"18_CR46","doi-asserted-by":"publisher","DOI":"10.1063\/5.0004608","volume":"152","author":"F Neese","year":"2020","unstructured":"Neese, F., Wennmohs, F., Becker, U., Riplinger, C.: The ORCA quantum chemistry program package. J. Chem. Phys. 152(22), 224108 (2020). https:\/\/doi.org\/10.1063\/5.0004608","journal-title":"J. Chem. Phys."},{"issue":"15","key":"18_CR47","doi-asserted-by":"publisher","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(15), 154104 (2010). https:\/\/doi.org\/10.1063\/1.3382344","journal-title":"J. Chem. Phys."},{"issue":"7","key":"18_CR48","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(7), 1456\u20131465 (2011). https:\/\/doi.org\/10.1002\/jcc.21759","journal-title":"J. Comput. Chem."},{"issue":"1","key":"18_CR49","doi-asserted-by":"publisher","first-page":"650","DOI":"10.1063\/1.438955","volume":"72","author":"R Krishnan","year":"1980","unstructured":"Krishnan, R., Binkley, J.S., Seeger, R., Pople, J.A.: Self-consistent molecular orbital methods. XX. a basis set for correlated wave functions. J. Chem. Phys. 72(1), 650\u2013654 (1980). https:\/\/doi.org\/10.1063\/1.438955","journal-title":"J. Chem. Phys."},{"issue":"10","key":"18_CR50","doi-asserted-by":"publisher","first-page":"5639","DOI":"10.1063\/1.438980","volume":"72","author":"AD McLean","year":"1980","unstructured":"McLean, A.D., Chandler, G.S.: Contracted gaussian basis sets for molecular calculations. I. second row atoms, Z=11-18. J. Chem. Phys. 72(10), 5639\u20135648 (1980). https:\/\/doi.org\/10.1063\/1.438980","journal-title":"J. Chem. Phys."},{"key":"18_CR51","doi-asserted-by":"publisher","unstructured":"Frisch, M.J., Pople, J.A., Binkley, J.S.: Self-consistent molecular orbital methods 25. supplementary functions for gaussian basis sets. J. Chem. Phys. 80(7), 3265\u20133269 (1984). https:\/\/doi.org\/10.1063\/1.447079","DOI":"10.1063\/1.447079"},{"issue":"2","key":"18_CR52","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"T Dunning","year":"1989","unstructured":"Dunning, T.: Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90(2), 1007\u20131023 (1989). https:\/\/doi.org\/10.1063\/1.456153","journal-title":"J. Chem. Phys."},{"key":"18_CR53","doi-asserted-by":"publisher","unstructured":"Jensen, F.: Unifying general and segmented contracted basis sets. segmented polarization consistent basis sets. J. Chem. Theory Comput. 10(3), 1074\u20131085 (2014). https:\/\/doi.org\/10.1021\/ct401026a","DOI":"10.1021\/ct401026a"},{"issue":"14","key":"18_CR54","doi-asserted-by":"publisher","first-page":"1740","DOI":"10.1002\/jcc.10318","volume":"24","author":"F Neese","year":"2003","unstructured":"Neese, F.: An improvement of the resolution of the identity approximation for the formation of the coulomb matrix. J. Comput. Chem. 24(14), 1740\u20131747 (2003). https:\/\/doi.org\/10.1002\/jcc.10318","journal-title":"J. Comput. Chem."},{"issue":"2","key":"18_CR55","doi-asserted-by":"publisher","first-page":"554","DOI":"10.1021\/acs.jctc.6b01041","volume":"13","author":"GL Stoychev","year":"2017","unstructured":"Stoychev, G.L., Auer, A.A., Neese, F.: Automatic generation of auxiliary basis sets. J. Chem. Theory Comput. 13(2), 554\u2013562 (2017). https:\/\/doi.org\/10.1021\/acs.jctc.6b01041","journal-title":"J. Chem. Theory Comput."},{"issue":"3","key":"18_CR56","doi-asserted-by":"publisher","first-page":"264","DOI":"10.1016\/0009-2614(85)80574-1","volume":"122","author":"JD Head","year":"1985","unstructured":"Head, J.D., Zerner, M.C.: A Broyden\u2013Fletcher\u2013Goldfarb\u2013Shanno optimization procedure for molecular geometries. Chem. Phys. Lett. 122(3), 264\u2013270 (1985). https:\/\/doi.org\/10.1016\/0009-2614(85)80574-1","journal-title":"Chem. Phys. Lett."},{"issue":"12","key":"18_CR57","doi-asserted-by":"publisher","first-page":"1463","DOI":"10.1002\/jcc.20078","volume":"25","author":"S Grimme","year":"2004","unstructured":"Grimme, S.: Accurate description of van der Waals complexes by density functional theory including empirical corrections. J. Comput. Chem. 25(12), 1463\u20131473 (2004). https:\/\/doi.org\/10.1002\/jcc.20078","journal-title":"J. Comput. Chem."},{"key":"18_CR58","doi-asserted-by":"publisher","unstructured":"Santos, R.C., Agapito, F., Gon\u00e7alves, E.M., Martinho Sim\u00f5es, J.A., Borges dos Santos, R.M.: Energetics of H-atom addition to naphthalene: a thermochemical cycle from tetralin to naphthalene. J. Chem. Thermodyn. 61, 83\u201389 (2013). https:\/\/doi.org\/10.1016\/j.jct.2013.01.028","DOI":"10.1016\/j.jct.2013.01.028"},{"issue":"36","key":"18_CR59","doi-asserted-by":"publisher","first-page":"8205","DOI":"10.1021\/jp805012f","volume":"112","author":"JF Orrego","year":"2008","unstructured":"Orrego, J.F., Truong, T.N., Mondrag\u00f3n, F.: A linear energy relationship between activation energy and absolute hardness: a case study with the O($$^3$$P) atom-addition reactions to polyaromatic hydrocarbons. J. Phys. Chem. A 112(36), 8205\u20138207 (2008). https:\/\/doi.org\/10.1021\/jp805012f","journal-title":"J. Phys. Chem. A"},{"key":"18_CR60","doi-asserted-by":"publisher","first-page":"38581","DOI":"10.1039\/C5RA05129K","volume":"5","author":"M Scapinello","year":"2015","unstructured":"Scapinello, M., Martini, L.M., Tosi, P., Maranzana, A., Tonachini, G.: Molecular growth of PAH-like systems induced by oxygen species: experimental and theoretical study of the reaction of naphthalene with HO ($$^2  $$$$\\Pi _{3\/2}$$), O($$^3$$P), and O$$_2$$($$^3{\\Sigma }^{-}_{g}$$). RSC Adv. 5, 38581\u201338590 (2015). https:\/\/doi.org\/10.1039\/C5RA05129K","journal-title":"RSC Adv."},{"issue":"9","key":"18_CR61","doi-asserted-by":"publisher","first-page":"4303","DOI":"10.1021\/acs.jctc.6b00637","volume":"12","author":"N Mardirossian","year":"2016","unstructured":"Mardirossian, N., Head-Gordon, M.: How accurate are the Minnesota density functionals for noncovalent interactions, isomerization energies, thermochemistry, and barrier heights involving molecules composed of main-group elements? J. Chem. Theory Comput. 12(9), 4303\u20134325 (2016). https:\/\/doi.org\/10.1021\/acs.jctc.6b00637","journal-title":"J. Chem. Theory Comput."},{"issue":"1","key":"18_CR62","doi-asserted-by":"publisher","first-page":"252","DOI":"10.1021\/ct400990u","volume":"10","author":"M Mentel","year":"2014","unstructured":"Mentel, M., Baerends, E.J.: Can the counterpoise correction for basis set superposition effect be justified? J. Chem. Theory Comput. 10(1), 252\u2013267 (2014). https:\/\/doi.org\/10.1021\/ct400990u","journal-title":"J. Chem. Theory Comput."}],"container-title":["Lecture Notes in Computer Science","Computational Science and Its Applications \u2013 ICCSA 2025 Workshops"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/978-3-031-97596-7_18","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,7,6]],"date-time":"2025-07-06T13:14:59Z","timestamp":1751807699000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/978-3-031-97596-7_18"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5,28]]},"ISBN":["9783031975950","9783031975967"],"references-count":62,"URL":"https:\/\/doi.org\/10.1007\/978-3-031-97596-7_18","relation":{},"ISSN":["0302-9743","1611-3349"],"issn-type":[{"value":"0302-9743","type":"print"},{"value":"1611-3349","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,5,28]]},"assertion":[{"value":"28 May 2025","order":1,"name":"first_online","label":"First Online","group":{"name":"ChapterHistory","label":"Chapter History"}},{"value":"The authors have no competing interests to declare that are relevant to the content of this article.","order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Disclosure of Interests"}},{"value":"ICCSA","order":1,"name":"conference_acronym","label":"Conference Acronym","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"International Conference on Computational Science and Its Applications","order":2,"name":"conference_name","label":"Conference Name","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"Istanbul","order":3,"name":"conference_city","label":"Conference City","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"T\u00fcrkiye","order":4,"name":"conference_country","label":"Conference Country","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"2025","order":5,"name":"conference_year","label":"Conference Year","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"30 June 2025","order":7,"name":"conference_start_date","label":"Conference Start Date","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"3 July 2025","order":8,"name":"conference_end_date","label":"Conference End Date","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"25","order":9,"name":"conference_number","label":"Conference Number","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"iccsa2025","order":10,"name":"conference_id","label":"Conference ID","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"https:\/\/iccsa.org\/","order":11,"name":"conference_url","label":"Conference URL","group":{"name":"ConferenceInfo","label":"Conference Information"}}]}}