{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,11]],"date-time":"2026-02-11T13:00:07Z","timestamp":1770814807696,"version":"3.50.1"},"reference-count":56,"publisher":"Springer Science and Business Media LLC","issue":"2","license":[{"start":{"date-parts":[[2026,1,14]],"date-time":"2026-01-14T00:00:00Z","timestamp":1768348800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,1,14]],"date-time":"2026-01-14T00:00:00Z","timestamp":1768348800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"funder":[{"name":"Belarusian Republican Foundation for Fundamental Research, Belarus","award":["F23RNF-049"],"award-info":[{"award-number":["F23RNF-049"]}]},{"name":"Ministry of Education of the Republic of Belarus, Belarus","award":["Belarusian National Research Program ``Convergence-2025''"],"award-info":[{"award-number":["Belarusian National Research Program ``Convergence-2025''"]}]},{"DOI":"10.13039\/501100006769","name":"Russian Science Foundation","doi-asserted-by":"publisher","award":["23-42-10010"],"award-info":[{"award-number":["23-42-10010"]}],"id":[{"id":"10.13039\/501100006769","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006769","name":"Russian Science Foundation","doi-asserted-by":"publisher","award":["23-42-10010"],"award-info":[{"award-number":["23-42-10010"]}],"id":[{"id":"10.13039\/501100006769","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007595","name":"Belarusian Republican Foundation for Fundamental Research","doi-asserted-by":"publisher","award":["F23RNF-049"],"award-info":[{"award-number":["F23RNF-049"]}],"id":[{"id":"10.13039\/100007595","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007595","name":"Belarusian Republican Foundation for Fundamental Research","doi-asserted-by":"publisher","award":["F23RNF-049"],"award-info":[{"award-number":["F23RNF-049"]}],"id":[{"id":"10.13039\/100007595","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004566","name":"Ministry of Education of the Republic of Belarus","doi-asserted-by":"publisher","award":["Belarusian National Research Program ``Convergence-2025''"],"award-info":[{"award-number":["Belarusian National Research Program ``Convergence-2025''"]}],"id":[{"id":"10.13039\/501100004566","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004566","name":"Ministry of Education of the Republic of Belarus","doi-asserted-by":"publisher","award":["Belarusian National Research Program ``Convergence-2025''"],"award-info":[{"award-number":["Belarusian National Research Program ``Convergence-2025''"]}],"id":[{"id":"10.13039\/501100004566","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2026,2]]},"DOI":"10.1007\/s00894-025-06593-4","type":"journal-article","created":{"date-parts":[[2026,1,14]],"date-time":"2026-01-14T07:25:40Z","timestamp":1768375540000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Bistable carbon nanobracelets"],"prefix":"10.1007","volume":"32","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1145-1099","authenticated-orcid":false,"given":"Sergey A.","family":"Vyrko","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9674-0198","authenticated-orcid":false,"given":"Yulia G.","family":"Polynskaya","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7447-9411","authenticated-orcid":false,"given":"Nikita A.","family":"Matsokin","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5024-5311","authenticated-orcid":false,"given":"Andrey M.","family":"Popov","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-6315-7966","authenticated-orcid":false,"given":"Andrey A.","family":"Knizhnik","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5161-5510","authenticated-orcid":false,"given":"Sergey V.","family":"Ratkevich","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0799-6950","authenticated-orcid":false,"given":"Nikolai A.","family":"Poklonski","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2026,1,14]]},"reference":[{"issue":"5","key":"6593_CR1","doi-asserted-by":"publisher","first-page":"1622","DOI":"10.1021\/jacs.5b11696","volume":"138","author":"P Costa","year":"2016","unstructured":"Costa P, Lohmiller T, Trosien I, Savitsky A, Lubitz W, Fernandez-Oliva M, Sanchez-Garcia E, Sander W (2016) Light and temperature control of the spin state of bis($$p$$-methoxyphenyl)carbene: a magnetically bistable carbene. J Am Chem Soc 138(5):1622\u20131629. https:\/\/doi.org\/10.1021\/jacs.5b11696","journal-title":"J Am Chem Soc"},{"issue":"40","key":"6593_CR2","doi-asserted-by":"publisher","first-page":"12536","DOI":"10.1021\/acs.nanolett.4c03518","volume":"24","author":"G Catarina","year":"2024","unstructured":"Catarina G, Turco E, Krane N, Bommert M, Ortega-Guerrero A, Gr\u00f6ning O, Ruffieux P, Fasel R, Pignedoli CA (2024) Conformational tuning of magnetic interactions in coupled nanographenes. Nano Lett 24(40):12536\u201312544. https:\/\/doi.org\/10.1021\/acs.nanolett.4c03518","journal-title":"Nano Lett"},{"issue":"29","key":"6593_CR3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202205729","volume":"61","author":"A Shimizu","year":"2022","unstructured":"Shimizu A, Morikoshi T, Sugisaki K, Shiomi D, Sato K, Takui T, Shintani R (2022) Synthesis and isolation of a Kekul\u00e9 hydrocarbon with a triplet ground state. Angew Chem Int Ed 61(29):e202205729. https:\/\/doi.org\/10.1002\/anie.202205729","journal-title":"Angew Chem Int Ed"},{"key":"6593_CR4","doi-asserted-by":"publisher","first-page":"8016","DOI":"10.1038\/s41598-018-26076-2","volume":"8","author":"M Urdampilleta","year":"2018","unstructured":"Urdampilleta M, Ayela C, Ducrot PH, Rosario-Amorin D, Mondal A, Rouzi\u00e8res M, Dechambenoit P, Mathoni\u00e8re C, Mathieu F, Dufour I, Cl\u00e9rac R (2018) Molecule-based microelectromechanical sensors Sci Rep 8:8016. https:\/\/doi.org\/10.1038\/s41598-018-26076-2","journal-title":"Molecule-based microelectromechanical sensors Sci Rep"},{"issue":"7668","key":"6593_CR5","doi-asserted-by":"publisher","first-page":"439","DOI":"10.1038\/nature23447","volume":"548","author":"CAP Goodwin","year":"2017","unstructured":"Goodwin CAP, Ortu F, Reta D, Chilton NF, Mills DP (2017) Molecular magnetic hysteresis at 60 kelvin in dysprosocenium. Nature 548(7668):439\u2013442. https:\/\/doi.org\/10.1038\/nature23447","journal-title":"Nature"},{"key":"6593_CR6","doi-asserted-by":"publisher","first-page":"1006","DOI":"10.1038\/s41467-024-54276-0","volume":"16","author":"W Zhou","year":"2025","unstructured":"Zhou W, Fei Y, Zhang YS, Miao X, Jiang SD, Liu J (2025) Triplet-ground-state nonalternant nanographene with high stability and long spin lifetimes. Nat Commun 16:1006. https:\/\/doi.org\/10.1038\/s41467-024-54276-0","journal-title":"Nat Commun"},{"issue":"5","key":"6593_CR7","doi-asserted-by":"publisher","first-page":"755","DOI":"10.1038\/s41557-023-01431-7","volume":"16","author":"S Mishra","year":"2024","unstructured":"Mishra S, Vilas-Varela M, Lieske LA, Ortiz R, Fatayer S, Ron\u010devi\u0107 I, Albrecht F, Frederiksen T, Pe\u00f1a D, Gross L (2024) Bistability between $$\\pi $$-diradical open-shell and closed-shell states in indeno[1,2-$$a$$]fluorene. Nat Chem 16(5):755\u2013761. https:\/\/doi.org\/10.1038\/s41557-023-01431-7","journal-title":"Nat Chem"},{"issue":"16","key":"6593_CR8","doi-asserted-by":"publisher","first-page":"5441","DOI":"10.1021\/jacs.6b02638","volume":"138","author":"J Liu","year":"2016","unstructured":"Liu J, Chen YC, Liu JL, Vieru V, Ungur L, Jia JH, Chibotaru LF, Lan Y, Wernsdorfer W, Gao S, Chen XM, Tong ML (2016) A stable pentagonal bipyramidal Dy(III) single-ion magnet with a record magnetization reversal barrier over 1000 K. J Am Chem Soc 138(16):5441\u20135450. https:\/\/doi.org\/10.1021\/jacs.6b02638","journal-title":"J Am Chem Soc"},{"issue":"21","key":"6593_CR9","doi-asserted-by":"publisher","first-page":"2206880","DOI":"10.1002\/advs.202206880","volume":"10","author":"SE Canton","year":"2023","unstructured":"Canton SE, Biednov M, P\u00e1pai M, Lima FA, Choi TK, Otte F, Jiang Y, Frankenberger P, Knoll M, Zalden P, Gawelda W, Rahaman A, M\u00f8ller KB, Milne C, Gosztola DJ, Zheng K, Retegan M, Khakhulin D (2023) Ultrafast Jahn-Teller photoswitching in cobalt single-ion magnets. Adv Sci 10(21):2206880. https:\/\/doi.org\/10.1002\/advs.202206880","journal-title":"Adv Sci"},{"issue":"35","key":"6593_CR10","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202306970","volume":"62","author":"S Zanella","year":"2023","unstructured":"Zanella S, Aragon-Alberti M, Brite CDS, Salles F, Carlos LD, Long J (2023) Luminescent single-molecule magnets as dual magneto-optical molecular thermometers. Angew Chem Int Ed 62(35):e202306970. https:\/\/doi.org\/10.1002\/anie.202306970","journal-title":"Angew Chem Int Ed"},{"issue":"30","key":"6593_CR11","doi-asserted-by":"publisher","first-page":"20462","DOI":"10.1039\/D4CP02247E","volume":"26","author":"R Toews","year":"2024","unstructured":"Toews R, K\u00f6hn A (2024) Cyclohepta[def]fluorene as a bistable molecule: first principles studies on its electronic structure and the effects of benzo-extension, substitution and solvation. Phys Chem Chem Phys 26(30):20462\u201320469. https:\/\/doi.org\/10.1039\/D4CP02247E","journal-title":"Phys Chem Chem Phys"},{"issue":"22","key":"6593_CR12","doi-asserted-by":"publisher","first-page":"11797","DOI":"10.1039\/C9CP00795D","volume":"21","author":"CA Rumble","year":"2019","unstructured":"Rumble CA, Vauthey E (2019) Structural dynamics of an excited donor-acceptor complex from ultrafast polarized infrared spectroscopy, molecular dynamics simulations, and quantum chemical calculations. Phys Chem Chem Phys 21(22):11797\u201311809. https:\/\/doi.org\/10.1039\/C9CP00795D","journal-title":"Phys Chem Chem Phys"},{"issue":"8","key":"6593_CR13","doi-asserted-by":"publisher","first-page":"3458","DOI":"10.1021\/acs.inorgchem.1c03379","volume":"61","author":"IA K\u00fchne","year":"2022","unstructured":"K\u00fchne IA, Ozarowski A, Sultan A, Esien K, Carter AB, Wix P, Casey A, Heerah-Booluck M, Keene TD, M\u00fcller-Bunz H, Felton S, Hill S, Morgan GG (2022) Homochiral Mn$$^{3+}$$ spin-crossover complexes: a structural and spectroscopic study. Inorg Chem 61(8):3458\u20133471. https:\/\/doi.org\/10.1021\/acs.inorgchem.1c03379","journal-title":"Inorg Chem"},{"issue":"19","key":"6593_CR14","doi-asserted-by":"publisher","first-page":"9842","DOI":"10.1021\/acs.inorgchem.5c01152","volume":"64","author":"JY Wang","year":"2025","unstructured":"Wang JY, Ruan ZY, Kong H, Deng W, Wu SG, Liu JL, Tong ML (2025) Low-\/high-spin cobaltaboratranes stabilized by cis-\/trans-isomeric bisphosphines. Inorg Chem 64(19):9842\u20139851. https:\/\/doi.org\/10.1021\/acs.inorgchem.5c01152","journal-title":"Inorg Chem"},{"issue":"38","key":"6593_CR15","doi-asserted-by":"publisher","first-page":"13478","DOI":"10.1002\/chem.201602276","volume":"22","author":"JCM Kistemaker","year":"2016","unstructured":"Kistemaker JCM, Pizzolato SF, van Leeuwen T, Pijper TC, Feringa BL (2016) Spectroscopic and theoretical identification of two thermal isomerization pathways for bistable chiral overcrowded alkenes. Chem Eur J 22(38):13478\u201313487. https:\/\/doi.org\/10.1002\/chem.201602276","journal-title":"Chem Eur J"},{"issue":"35","key":"6593_CR16","doi-asserted-by":"publisher","first-page":"e202300146","DOI":"10.1002\/chem.202300146","volume":"29","author":"G Glotz","year":"2023","unstructured":"Glotz G, Knaipp K, Maier MS, H\u00fcll K, Novak A, Kelterer AM, Griebenow T, Herges R, Trauner D, Gescheidt G (2023) To isomerize or not to isomerize? $$E$$\/$$Z$$ isomers of cyclic azobenzene derivatives and their reactivity upon one-electron reduction. Chem Eur J 29(35):e202300146. https:\/\/doi.org\/10.1002\/chem.202300146","journal-title":"Chem Eur J"},{"key":"6593_CR17","doi-asserted-by":"crossref","unstructured":"Lapinski L, Rostkowska H, Nowacki J, Nowak MJ (2023) Photoinduced long-distance hydrogen-atom transfer in molecules with a 7-hydroxyquinoline frame and a carbaldehyde or aldoxime group as the intramolecular hydrogen transporting crane. J Phys Chem A 127(14):3104\u20133113. https:\/\/doi.org\/10.1021\/acs.jpca.3c00170","DOI":"10.1021\/acs.jpca.3c00170"},{"issue":"52","key":"6593_CR18","doi-asserted-by":"publisher","first-page":"17646","DOI":"10.1021\/ja807126u","volume":"130","author":"R Jasti","year":"2008","unstructured":"Jasti R, Bhattacharjee J, Neaton JB, Bertozzi CR (2008) Synthesis, characterization, and theory of [9]-, [12]-, and [18]cycloparaphenylene: carbon nanohoop structures. J Am Chem Soc 130(52):17646\u201317647. https:\/\/doi.org\/10.1021\/ja807126u","journal-title":"J Am Chem Soc"},{"issue":"6334","key":"6593_CR19","doi-asserted-by":"publisher","first-page":"172","DOI":"10.1126\/science.aam8158","volume":"356","author":"G Povie","year":"2017","unstructured":"Povie G, Segawa Y, Nishihara T, Miyauchi Y, Itami K (2017) Synthesis of a carbon nanobelt. Science 356(6334):172\u2013175. https:\/\/doi.org\/10.1126\/science.aam8158","journal-title":"Science"},{"issue":"17","key":"6593_CR20","doi-asserted-by":"publisher","first-page":"5136","DOI":"10.1002\/anie.201508384","volume":"55","author":"Y Segawa","year":"2016","unstructured":"Segawa Y, Yagi A, Matsui K, Itami K (2016) Design and synthesis of carbon nanotube segments. Angew Chem Int Ed 55(17):5136\u20135158. https:\/\/doi.org\/10.1002\/anie.201508384","journal-title":"Angew Chem Int Ed"},{"issue":"12","key":"6593_CR21","doi-asserted-by":"publisher","first-page":"2073","DOI":"10.3390\/nano12122073","volume":"12","author":"Y Tanuma","year":"2022","unstructured":"Tanuma Y, Dunk P, Maekawa T, Ewels CP (2022) Chain formation during hydrogen loss and reconstruction in carbon nanobelts. Nanomaterials 12(12):2073. https:\/\/doi.org\/10.3390\/nano12122073","journal-title":"Nanomaterials"},{"key":"6593_CR22","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2023.140999","volume":"835","author":"SA Vyrko","year":"2024","unstructured":"Vyrko SA, Polynskaya YG, Matsokin NA, Popov AM, Knizhnik AA, Poklonski NA, Lozovik YE (2024) Carbon nanobracelets. Chem Phys Lett 835:140999. https:\/\/doi.org\/10.1016\/j.cplett.2023.140999","journal-title":"Chem Phys Lett"},{"issue":"18","key":"6593_CR23","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"JP Perdew","year":"1996","unstructured":"Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865\u20133868. https:\/\/doi.org\/10.1103\/PhysRevLett.77.3865","journal-title":"Phys Rev Lett"},{"key":"6593_CR24","doi-asserted-by":"publisher","unstructured":"Laikov DN, Ustynyuk YA (2005) PRIRODA-04: a quantum chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing. Russ Chem Bull Int Ed 54(3):820\u2013826. https:\/\/doi.org\/10.1007\/s11172-005-0329-x","DOI":"10.1007\/s11172-005-0329-x"},{"key":"6593_CR25","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.85.085438","volume":"85","author":"K Aryanpour","year":"2012","unstructured":"Aryanpour K, Mazumdar S, Zhao H (2012) Triplet excitations in carbon nanostructures. Phys Rev B 85:085438. https:\/\/doi.org\/10.1103\/PhysRevB.85.085438","journal-title":"Phys Rev B"},{"issue":"8","key":"6593_CR26","doi-asserted-by":"publisher","first-page":"2201","DOI":"10.1021\/nl070355h","volume":"7","author":"S Tretiak","year":"2007","unstructured":"Tretiak S (2007) Triplet state absorption in carbon nanotubes: a TD-DFT study. Nano Lett 7(8):2201\u20132206. https:\/\/doi.org\/10.1021\/nl070355h","journal-title":"Nano Lett"},{"issue":"15","key":"6593_CR27","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 (2010) 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. https:\/\/doi.org\/10.1063\/1.3382344","journal-title":"J Chem Phys"},{"issue":"7","key":"6593_CR28","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 (2011) Effect of the damping function in dispersion corrected density functional theory. J Comput Chem 32(7):1456\u20131465. https:\/\/doi.org\/10.1002\/jcc.21759","journal-title":"J Comput Chem"},{"key":"6593_CR29","doi-asserted-by":"publisher","DOI":"10.1016\/j.cartre.2022.100201","volume":"9","author":"YG Polynskaya","year":"2022","unstructured":"Polynskaya YG, Matsokin NA, Sinitsa AS, Knizhnik AA, Potapkin BV (2022) First-principles investigation of interaction between the atomic oxygen species and carbon nanostructures. Carbon Trends 9:100201. https:\/\/doi.org\/10.1016\/j.cartre.2022.100201","journal-title":"Carbon Trends"},{"issue":"27","key":"6593_CR30","doi-asserted-by":"publisher","first-page":"18033","DOI":"10.1039\/c6cp01630h","volume":"18","author":"DA Pichugina","year":"2016","unstructured":"Pichugina DA, Polynskaya YG, Kuz\u2019menko NE (2016) Spin and structural features of oxygen dissociation on tetrahedral Ag$$_{20}$$ and Ag$$_{19}$$Au clusters. Phys Chem Chem Phys 18(27):18033\u201318044. https:\/\/doi.org\/10.1039\/c6cp01630h","journal-title":"Phys Chem Chem Phys"},{"issue":"1\u20133","key":"6593_CR31","doi-asserted-by":"publisher","first-page":"116","DOI":"10.1016\/j.cplett.2005.09.046","volume":"416","author":"DN Laikov","year":"2005","unstructured":"Laikov DN (2005) A new class of atomic basis functions for accurate electronic structure calculations of molecules. Chem Phys Lett 416(1\u20133):116\u2013120. https:\/\/doi.org\/10.1016\/j.cplett.2005.09.046","journal-title":"Chem Phys Lett"},{"issue":"3","key":"6593_CR32","doi-asserted-by":"publisher","first-page":"1652","DOI":"10.1021\/acs.jctc.8b01176","volume":"15","author":"C Bannwarth","year":"2019","unstructured":"Bannwarth C, Ehlert S, Grimme S (2019) GFN2-xTB\u2013an accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions. J Chem Theory Comput 15(3):1652\u20131671. https:\/\/doi.org\/10.1021\/acs.jctc.8b01176","journal-title":"J Chem Theory Comput"},{"issue":"1","key":"6593_CR33","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1002\/wcms.81","volume":"2","author":"F Neese","year":"2011","unstructured":"Neese F (2011) The ORCA program system. WIREs Comput Mol Sci 2(1):73\u201378. https:\/\/doi.org\/10.1002\/wcms.81","journal-title":"WIREs Comput Mol Sci"},{"key":"6593_CR34","doi-asserted-by":"publisher","unstructured":"Allinger NL (1977) Conformational analysis. 130. MM2. A hydrocarbon force field utilizing $${V_1}$$ and $${V_2}$$ torsional terms. J Am Chem Soc 99(25):8127\u20138134. https:\/\/doi.org\/10.1021\/ja00467a001","DOI":"10.1021\/ja00467a001"},{"issue":"2","key":"6593_CR35","doi-asserted-by":"publisher","first-page":"221","DOI":"10.1002\/jcc.540100209","volume":"10","author":"JJP Stewart","year":"1989","unstructured":"Stewart JJP (1989) Optimization of parameters for semiempirical methods II. Applications J Comput Chem 10(2):221\u2013264. https:\/\/doi.org\/10.1002\/jcc.540100209","journal-title":"Applications J Comput Chem"},{"issue":"19","key":"6593_CR36","doi-asserted-by":"publisher","first-page":"1637","DOI":"10.1002\/jcc.22995","volume":"33","author":"RJ Largent","year":"2012","unstructured":"Largent RJ, Polik WF, Schmidt JR (2012) Symmetrizer: algorithmic determination of point groups in nearly symmetric molecules. J Comput Chem 33(19):1637\u20131642. https:\/\/doi.org\/10.1002\/jcc.22995","journal-title":"J Comput Chem"},{"key":"6593_CR37","unstructured":"WebMO: web-based interface for computational chemistry programs. https:\/\/www.webmo.net\/demoserver\/. Accessed 12 September 2025"},{"issue":"1","key":"6593_CR38","doi-asserted-by":"publisher","first-page":"e1554","DOI":"10.1002\/wcms.1554","volume":"12","author":"WF Polik","year":"2021","unstructured":"Polik WF, Schmidt JR (2021) WebMO: web-based computational chemistry calculations in education and research. WIREs Comput Mol Sci 12(1):e1554. https:\/\/doi.org\/10.1002\/wcms.1554","journal-title":"WIREs Comput Mol Sci"},{"key":"6593_CR39","doi-asserted-by":"publisher","unstructured":"Vyrko SA, Polynskaya YG, Matsokin NA, Popov AM, Knizhnik AA, Ratkevich SV, Poklonski NA (2025) Data for: Bistable carbon nanobracelets. Mendeley Data. https:\/\/doi.org\/10.17632\/454j49xbv3","DOI":"10.17632\/454j49xbv3"},{"key":"6593_CR40","unstructured":"Jmol development team (2021-05-29) Jmol v.\u00a014.31.41. http:\/\/jmol.sourceforge.net\/"},{"issue":"13","key":"6593_CR41","doi-asserted-by":"publisher","first-page":"5687","DOI":"10.1039\/c0cp02614j","volume":"13","author":"IV Lebedeva","year":"2011","unstructured":"Lebedeva IV, Knizhnik AA, Popov AM, Lozovik YE, Potapkin BV (2011) Interlayer interaction and relative vibrations of bilayer graphene. Phys Chem Chem Phys 13(13):5687\u20135695. https:\/\/doi.org\/10.1039\/c0cp02614j","journal-title":"Phys Chem Chem Phys"},{"key":"6593_CR42","doi-asserted-by":"publisher","first-page":"45","DOI":"10.1016\/j.commatsci.2016.11.011","volume":"128","author":"IV Lebedeva","year":"2017","unstructured":"Lebedeva IV, Lebedev AV, Popov AM, Knizhnik AA (2017) Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride. Comput Mater Sci 128:45\u201358. https:\/\/doi.org\/10.1016\/j.commatsci.2016.11.011","journal-title":"Comput Mater Sci"},{"issue":"28","key":"6593_CR43","doi-asserted-by":"publisher","first-page":"11256","DOI":"10.1073\/pnas.1309394110","volume":"110","author":"JS Alden","year":"2013","unstructured":"Alden JS, Tsen AW, Huang PY, Hovden R, Brown L, Park J, Muller DA, McEuen PL (2013) Strain solitons and topological defects in bilayer graphene. PNAS 110(28):11256\u201311260. https:\/\/doi.org\/10.1073\/pnas.1309394110","journal-title":"PNAS"},{"key":"6593_CR44","doi-asserted-by":"publisher","unstructured":"Khoo KH, Neaton JB, Son YW, Cohen ML, Louie SG (2008) Negative differential resistance in carbon atomic wire-carbon nanotube junctions. Nano Lett 8(9):2900\u20132905. https:\/\/doi.org\/10.1021\/nl8017143","DOI":"10.1021\/nl8017143"},{"key":"6593_CR45","doi-asserted-by":"publisher","unstructured":"Ravagnan L, Manini N, Cinquanta E, Onida G, Sangalli D, Motta C, Devetta M, Bordoni A, Piseri P, Milani P (2009) Effect of axial torsion on $$sp$$ carbon atomic wires. Phys Rev Lett 102:245502. https:\/\/doi.org\/10.1103\/PhysRevLett.102.245502","DOI":"10.1103\/PhysRevLett.102.245502"},{"issue":"9","key":"6593_CR46","doi-asserted-by":"publisher","first-page":"5174","DOI":"10.1021\/nn100712q","volume":"4","author":"Z Zanolli","year":"2010","unstructured":"Zanolli Z, Onida G, Charlier JC (2010) Quantum spin transport in carbon chains. ACS Nano 4(9):5174\u20135180. https:\/\/doi.org\/10.1021\/nn100712q","journal-title":"ACS Nano"},{"key":"6593_CR47","doi-asserted-by":"publisher","unstructured":"Cahangirov S, Topsakal M, Ciraci S (2010) Long-range interactions in carbon atomic chains. Phys Rev B 82:195444. https:\/\/doi.org\/10.1103\/PhysRevB.82.195444","DOI":"10.1103\/PhysRevB.82.195444"},{"issue":"5","key":"6593_CR48","doi-asserted-by":"publisher","first-page":"1165","DOI":"10.1039\/C6TC04936B","volume":"5","author":"Y Zhou","year":"2017","unstructured":"Zhou Y, Li Y, Li J, Dong J, Li H (2017) Electronic transport properties of carbon and boron nitride chain heterojunctions. J Mater Chem C 5(5):1165\u20131178. https:\/\/doi.org\/10.1039\/C6TC04936B","journal-title":"J Mater Chem C"},{"issue":"1","key":"6593_CR49","doi-asserted-by":"publisher","first-page":"425","DOI":"10.1039\/d0cp04090h","volume":"23","author":"AS Sinitsa","year":"2021","unstructured":"Sinitsa AS, Lebedeva IV, Polynskaya YG, de Oteyza DG, Ratkevich SV, Knizhnik AA, Popov AM, Poklonski NA, Lozovik YE (2021) Transformation of a graphene nanoribbon into a hybrid 1D nanoobject with alternating double chains and polycyclic regions. Phys Chem Chem Phys 23(1):425\u2013441. https:\/\/doi.org\/10.1039\/d0cp04090h","journal-title":"Phys Chem Chem Phys"},{"key":"6593_CR50","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2024.114913","volume":"1241","author":"IV Lebedeva","year":"2024","unstructured":"Lebedeva IV, Vyrko SA, Sinitsa AS, Ratkevich SV, Popov AM, Knizhnik AA, Poklonski NA, Lozovik YE (2024) Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains. Comput Theor Chem 1241:114913. https:\/\/doi.org\/10.1016\/j.comptc.2024.114913","journal-title":"Comput Theor Chem"},{"issue":"6","key":"6593_CR51","doi-asserted-by":"publisher","first-page":"570","DOI":"10.1016\/0009-2614(95)00801-A","volume":"242","author":"JML Martin","year":"1995","unstructured":"Martin JML, El-Yazal J, Fran\u00e7ois JP (1995) Structure and vibrational spectra of carbon clusters C$$_n$$ ($$n = $$2-10, 12, 14, 16, 18) using density functional theory including exact exchange contributions. Chem Phys Lett 242(6):570\u2013579. https:\/\/doi.org\/10.1016\/0009-2614(95)00801-A","journal-title":"Chem Phys Lett"},{"issue":"15","key":"6593_CR52","doi-asserted-by":"publisher","first-page":"6047","DOI":"10.1021\/jp952471r","volume":"100","author":"JML Martin","year":"1996","unstructured":"Martin JML, Taylor PR (1996) Structure and vibrations of small carbon clusters from coupled-cluster calculations. J Phys Chem 100(15):6047\u20136056. https:\/\/doi.org\/10.1021\/jp952471r","journal-title":"J Phys Chem"},{"issue":"8","key":"6593_CR53","doi-asserted-by":"publisher","first-page":"1702","DOI":"10.1103\/PhysRevLett.85.1702","volume":"85","author":"T Torelli","year":"2000","unstructured":"Torelli T, Mitas L (2000) Electron correlation in C$$_{4N+2}$$ carbon rings: aromatic versus dimerized structures. Phys Rev Lett 85(8):1702\u20131705. https:\/\/doi.org\/10.1103\/PhysRevLett.85.1702","journal-title":"Phys Rev Lett"},{"key":"6593_CR54","doi-asserted-by":"publisher","unstructured":"Poklonski NA, Ratkevich SV, Vyrko SA, Kislyakov EF, Bubel\u2019 ON, Popov AM, Lozovik YE, Hieu NN, Viet NA (2012) Structural phase transition and band gap of uniaxially deformed (6,0) carbon nanotube. Chem Phys Lett 545(Suppl. C):71\u201377. https:\/\/doi.org\/10.1016\/j.cplett.2012.07.023","DOI":"10.1016\/j.cplett.2012.07.023"},{"key":"6593_CR55","doi-asserted-by":"publisher","DOI":"10.1201\/b12795","author":"P Atkins","year":"2023","unstructured":"Atkins P, de Paula J, Keeler J (2023) Atkins\u2019 Physical Chemistry. Oxford University Press Oxford. https:\/\/doi.org\/10.1201\/b12795","journal-title":"Oxford University Press Oxford"},{"issue":"34","key":"6593_CR56","doi-asserted-by":"publisher","first-page":"9133","DOI":"10.1021\/acs.jpca.5b03573","volume":"119","author":"NA Poklonski","year":"2015","unstructured":"Poklonski NA, Ratkevich SV, Vyrko SA (2015) Quantum-chemical calculation of carbododecahedron formation in carbon plasma. J Phys Chem A 119(34):9133\u20139139. https:\/\/doi.org\/10.1021\/acs.jpca.5b03573","journal-title":"J Phys Chem A"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-025-06593-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-025-06593-4","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-025-06593-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,2,11]],"date-time":"2026-02-11T09:34:36Z","timestamp":1770802476000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-025-06593-4"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,1,14]]},"references-count":56,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2026,2]]}},"alternative-id":["6593"],"URL":"https:\/\/doi.org\/10.1007\/s00894-025-06593-4","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,1,14]]},"assertion":[{"value":"11 September 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"25 November 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"14 January 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"43"}}