{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,11]],"date-time":"2026-07-11T09:13:28Z","timestamp":1783761208284,"version":"3.55.0"},"reference-count":48,"publisher":"Springer Science and Business Media LLC","issue":"7","license":[{"start":{"date-parts":[[2026,6,24]],"date-time":"2026-06-24T00:00:00Z","timestamp":1782259200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,6,24]],"date-time":"2026-06-24T00:00:00Z","timestamp":1782259200000},"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":["J Mol Model"],"published-print":{"date-parts":[[2026,7]]},"DOI":"10.1007\/s00894-026-06813-5","type":"journal-article","created":{"date-parts":[[2026,6,24]],"date-time":"2026-06-24T05:28:21Z","timestamp":1782278901000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Atomistic simulation of sulfur mustard adsorption on graphene and graphene oxide: Conformational, structural, and energetic properties"],"prefix":"10.1007","volume":"32","author":[{"given":"Ali","family":"Khanlarkhani","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,6,24]]},"reference":[{"key":"6813_CR1","doi-asserted-by":"publisher","first-page":"113","DOI":"10.1016\/j.etap.2008.03.003","volume":"26","author":"S Chauhan","year":"2008","unstructured":"Chauhan S, Chauhan S, D\u2019Cruz R et al (2008) Chemical warfare agents. Environ Toxicol Pharmacol 26:113\u2013122. https:\/\/doi.org\/10.1016\/j.etap.2008.03.003","journal-title":"Environ Toxicol Pharmacol"},{"key":"6813_CR2","doi-asserted-by":"publisher","first-page":"425501","DOI":"10.1088\/0957-4484\/22\/42\/425501","volume":"22","author":"L Wei","year":"2011","unstructured":"Wei L, Shi D, Ye P et al (2011) Hole doping and surface functionalization of single-walled carbon nanotube chemiresistive sensors for ultrasensitive and highly selective organophosphor vapor detection. Nanotechnology 22:425501. https:\/\/doi.org\/10.1088\/0957-4484\/22\/42\/425501","journal-title":"Nanotechnology"},{"key":"6813_CR3","doi-asserted-by":"publisher","first-page":"393","DOI":"10.1016\/j.talanta.2015.10.069","volume":"148","author":"I Sayago","year":"2016","unstructured":"Sayago I, Matatagui D, Fern\u00e1ndez MJ et al (2016) Graphene oxide as sensitive layer in Love-wave surface acoustic wave sensors for the detection of chemical warfare agent simulants. Talanta 148:393\u2013400. https:\/\/doi.org\/10.1016\/j.talanta.2015.10.069","journal-title":"Talanta"},{"key":"6813_CR4","doi-asserted-by":"publisher","first-page":"1218","DOI":"10.1016\/j.snb.2013.08.013","volume":"188","author":"VV Singh","year":"2013","unstructured":"Singh VV, Nigam AK, Yadav SS et al (2013) Graphene oxide as carboelectrocatalyst for in situ electrochemical oxidation and sensing of chemical warfare agent simulant. Sens Actuators B Chem 188:1218\u20131224. https:\/\/doi.org\/10.1016\/j.snb.2013.08.013","journal-title":"Sens Actuators B Chem"},{"key":"6813_CR5","doi-asserted-by":"publisher","first-page":"927","DOI":"10.1016\/j.fuproc.2008.03.009","volume":"89","author":"Y Dai","year":"2008","unstructured":"Dai Y, Qi Y, Zhao D, Zhang H (2008) An oxidative desulfurization method using ultrasound\/Fenton\u2019s reagent for obtaining low and\/or ultra-low sulfur diesel fuel. Fuel Process Technol 89:927\u2013932. https:\/\/doi.org\/10.1016\/j.fuproc.2008.03.009","journal-title":"Fuel Process Technol"},{"key":"6813_CR6","doi-asserted-by":"publisher","first-page":"4573","DOI":"10.1016\/j.tetlet.2006.04.153","volume":"47","author":"K Jeyakumar","year":"2006","unstructured":"Jeyakumar K, Chand DK (2006) Selective oxidation of sulfides to sulfoxides and sulfones at room temperature using H2O2 and a Mo(VI) salt as catalyst. Tetrahedron Lett 47:4573\u20134576. https:\/\/doi.org\/10.1016\/j.tetlet.2006.04.153","journal-title":"Tetrahedron Lett"},{"key":"6813_CR7","doi-asserted-by":"publisher","first-page":"408","DOI":"10.1016\/j.apcatb.2008.04.025","volume":"84","author":"E Sahle-Demessie","year":"2008","unstructured":"Sahle-Demessie E, Devulapelli VG (2008) Vapor phase oxidation of dimethyl sulfide with ozone over V2O5 \/TiO2 catalyst. Appl Catal B 84:408\u2013419. https:\/\/doi.org\/10.1016\/j.apcatb.2008.04.025","journal-title":"Appl Catal B"},{"key":"6813_CR8","doi-asserted-by":"publisher","first-page":"86","DOI":"10.1016\/j.apcata.2008.06.038","volume":"348","author":"VG Devulapelli","year":"2008","unstructured":"Devulapelli VG, Sahle-Demessie E (2008) Catalytic oxidation of dimethyl sulfide with ozone: effects of promoter and physico-chemical properties of metal oxide catalysts. Appl Catal A Gen 348:86\u201393. https:\/\/doi.org\/10.1016\/j.apcata.2008.06.038","journal-title":"Appl Catal A Gen"},{"key":"6813_CR9","doi-asserted-by":"publisher","first-page":"840","DOI":"10.1016\/j.snb.2011.08.070","volume":"160","author":"VV Singh","year":"2011","unstructured":"Singh VV, Nigam AK, Boopathi M et al (2011) In situ electrocatalytic reduction of chemical warfare agent sulfur mustard by palladium modified electrode and its sensing application. Sens Actuators B Chem 160:840\u2013849. https:\/\/doi.org\/10.1016\/j.snb.2011.08.070","journal-title":"Sens Actuators B Chem"},{"key":"6813_CR10","doi-asserted-by":"publisher","unstructured":"Tomchenko AA, Harmer GP, Marquis BT (2005) Detection of chemical warfare agents using nanostructured metaloxide sensors. Sens Actuators B Chem 108(1\u20132):41\u201355. https:\/\/doi.org\/10.1016\/j.snb.2004.11.059","DOI":"10.1016\/j.snb.2004.11.059"},{"key":"6813_CR11","doi-asserted-by":"publisher","first-page":"12184","DOI":"10.1021\/ja053462r","volume":"127","author":"Y Chen","year":"2005","unstructured":"Chen Y, Ho DM, Lee C (2005) Ruthenium-catalyzed hydrative cyclization of 1,5-enynes. J Am Chem Soc 127:12184\u201312185. https:\/\/doi.org\/10.1021\/ja053462r","journal-title":"J Am Chem Soc"},{"key":"6813_CR12","doi-asserted-by":"publisher","first-page":"165202","DOI":"10.1088\/0957-4484\/21\/16\/165202","volume":"21","author":"D Joung","year":"2010","unstructured":"Joung D, Chunder A, Zhai L, Khondaker SI (2010) High yield fabrication of chemically reduced graphene oxide field effect transistors by dielectrophoresis. Nanotechnology 21:165202. https:\/\/doi.org\/10.1088\/0957-4484\/21\/16\/165202","journal-title":"Nanotechnology"},{"key":"6813_CR13","doi-asserted-by":"publisher","first-page":"5414","DOI":"10.1021\/ja711063f","volume":"130","author":"J Chattopadhyay","year":"2008","unstructured":"Chattopadhyay J, Mukherjee A, Hamilton CE et al (2008) Graphite epoxide. J Am Chem Soc 130:5414\u20135415. https:\/\/doi.org\/10.1021\/ja711063f","journal-title":"J Am Chem Soc"},{"key":"6813_CR14","doi-asserted-by":"publisher","first-page":"220","DOI":"10.1039\/c4ta04159c","volume":"3","author":"JA Arcibar-Orozco","year":"2015","unstructured":"Arcibar-Orozco JA, Bandosz TJ (2015) Visible light enhanced removal of a sulfur mustard gas surrogate from a vapor phase on novel hydrous ferric oxide\/graphite oxide composites. J Mater Chem A Mater 3:220\u2013231. https:\/\/doi.org\/10.1039\/c4ta04159c","journal-title":"J Mater Chem A Mater"},{"key":"6813_CR15","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1016\/j.cej.2016.05.111","volume":"303","author":"JA Arcibar-Orozco","year":"2016","unstructured":"Arcibar-Orozco JA, Giannakoudakis DA, Bandosz TJ (2016) Effect of Ag containing (nano)particles on reactive adsorption of mustard gas surrogate on iron oxyhydroxide\/graphite oxide composites under visible light irradiation. Chem Eng J 303:123\u2013136. https:\/\/doi.org\/10.1016\/j.cej.2016.05.111","journal-title":"Chem Eng J"},{"key":"6813_CR16","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1016\/j.apcatb.2015.10.014","volume":"183","author":"DA Giannakoudakis","year":"2016","unstructured":"Giannakoudakis DA, Arcibar-Orozco JA, Bandosz TJ (2016) Effect of GO phase in Zn(OH)2\/GO composite on the extent of photocatalytic reactive adsorption of mustard gas surrogate. Appl Catal B 183:37\u201346. https:\/\/doi.org\/10.1016\/j.apcatb.2015.10.014","journal-title":"Appl Catal B"},{"key":"6813_CR17","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2018.06.008","author":"L Ebrahimi","year":"2018","unstructured":"Ebrahimi L, Khanlarkhani A, Vaezi MR, Babri M (2018) Molecular dynamics simulation of the interface between sulfur mustard and graphene. Comput Mater Sci. https:\/\/doi.org\/10.1016\/j.commatsci.2018.06.008","journal-title":"Comput Mater Sci"},{"key":"6813_CR18","doi-asserted-by":"publisher","first-page":"113634","DOI":"10.1016\/j.physe.2019.113634","volume":"114","author":"X Hu","year":"2019","unstructured":"Hu X, Liu M, Liu X et al (2019) Sensing and absorbing of sulfur mustard using Pt-decorated graphene from first-principles calculations. Physica E Low Dimens Syst Nanostruct 114:113634. https:\/\/doi.org\/10.1016\/j.physe.2019.113634","journal-title":"Physica E Low Dimens Syst Nanostruct"},{"key":"6813_CR19","doi-asserted-by":"publisher","first-page":"6709","DOI":"10.1021\/jp203120c","volume":"115","author":"J Nadas","year":"2011","unstructured":"Nadas J, Zhang X, Hay BP (2011) Shapes of sulfur, oxygen, and nitrogen mustards. J Phys Chem A 115:6709\u20136716. https:\/\/doi.org\/10.1021\/jp203120c","journal-title":"J Phys Chem A"},{"key":"6813_CR20","doi-asserted-by":"publisher","first-page":"1657","DOI":"10.1021\/ja00214a001","volume":"110","author":"WL Jorgensen","year":"1988","unstructured":"Jorgensen WL, Tirado-Rives J (1988) The OPLS potential functions for proteins. Energy minimizations for crystals of cyclic peptides and crambin. J Am Chem Soc 110:1657\u20131666. https:\/\/doi.org\/10.1021\/ja00214a001","journal-title":"J Am Chem Soc"},{"key":"6813_CR21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b00272","author":"LS Dodda","year":"2017","unstructured":"Dodda LS, Vilseck JZ, Tirado-Rives J, Jorgensen WL (2017) 1.14*CM1A-LBCC: localized bond-charge corrected CM1A charges for condensed-phase simulations. J Phys Chem B. https:\/\/doi.org\/10.1021\/acs.jpcb.7b00272","journal-title":"J Phys Chem B"},{"key":"6813_CR22","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx312","author":"LS Dodda","year":"2017","unstructured":"Dodda LS, De VIC, Tirado-Rives J, Jorgensen WL (2017) LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. Nucleic Acids Res. https:\/\/doi.org\/10.1093\/nar\/gkx312","journal-title":"Nucleic Acids Res"},{"key":"6813_CR23","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0408037102","author":"WL Jorgensen","year":"2005","unstructured":"Jorgensen WL, Tirado-Rives J (2005) Potential energy functions for atomic-level simulations of water and organic and biomolecular systems. Proc Natl Acad Sci U S A. https:\/\/doi.org\/10.1073\/pnas.0408037102","journal-title":"Proc Natl Acad Sci U S A"},{"key":"6813_CR24","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1016\/j.physe.2014.04.021","volume":"62","author":"J Chen","year":"2014","unstructured":"Chen J, Wang X, Dai C, Chen S et al (2014) Adsorption of GA module onto graphene and graphene oxide: a molecular dynamics simulation study. Physica E 62:59\u201363. https:\/\/doi.org\/10.1016\/j.physe.2014.04.021","journal-title":"Physica E"},{"key":"6813_CR25","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1021\/la203607w","volume":"28","author":"CJ Shih","year":"2012","unstructured":"Shih CJ, Lin S, Sharma R et al (2012) Understanding the pH-dependent behavior of graphene oxide aqueous solutions: A comparative experimental and molecular dynamics simulation study. Langmuir 28:235\u2013241. https:\/\/doi.org\/10.1021\/la203607w","journal-title":"Langmuir"},{"key":"6813_CR26","doi-asserted-by":"publisher","first-page":"4477","DOI":"10.1021\/jp9731821","volume":"102","author":"A Lerf","year":"1998","unstructured":"Lerf A, He H, Forster M, Klinowski J (1998) Structure of graphite oxide revisited. J Phys Chem B 102:4477\u20134482. https:\/\/doi.org\/10.1021\/jp9731821","journal-title":"J Phys Chem B"},{"key":"6813_CR27","doi-asserted-by":"publisher","first-page":"228","DOI":"10.1039\/B917103G","volume":"39","author":"DR Dreyer","year":"2010","unstructured":"Dreyer DR, Park S, Bielawski CW, Ruoff RS (2010) The chemistry of graphene oxide. Chem Soc Rev 39:228\u2013240. https:\/\/doi.org\/10.1039\/B917103G","journal-title":"Chem Soc Rev"},{"key":"6813_CR28","doi-asserted-by":"publisher","first-page":"581","DOI":"10.1038\/nchem.686","volume":"2","author":"A Bagri","year":"2010","unstructured":"Bagri A, Mattevi C, Acik M et al (2010) Structural evolution during the reduction of chemically derived graphene oxide. Nat Chem 2:581\u2013587. https:\/\/doi.org\/10.1038\/nchem.686","journal-title":"Nat Chem"},{"key":"6813_CR29","doi-asserted-by":"publisher","first-page":"8577","DOI":"10.1063\/1.470117","volume":"103","author":"U Essmann","year":"1995","unstructured":"Essmann U, Perera L, Berkowitz ML et al (1995) A smooth particle mesh Ewald method. J Chem Phys 103:8577\u20138593. https:\/\/doi.org\/10.1063\/1.470117","journal-title":"J Chem Phys"},{"key":"6813_CR30","doi-asserted-by":"publisher","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"T Darden","year":"1993","unstructured":"Darden T, York D, Pedersen L (1993) Particle mesh Ewald: an N\u00b7log(N) method for Ewald sums in large systems. J Chem Phys 98:10089\u201310092. https:\/\/doi.org\/10.1063\/1.464397","journal-title":"J Chem Phys"},{"key":"6813_CR31","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289","author":"JC Phillips","year":"2005","unstructured":"Phillips JC, Braun R, Wang W et al (2005) Scalable molecular dynamics with NAMD. J Comput Chem. https:\/\/doi.org\/10.1002\/jcc.20289","journal-title":"J Comput Chem"},{"key":"6813_CR32","doi-asserted-by":"publisher","unstructured":"Liang G, Fox PC, Bowen JP (1996) Parameter analysis and refinement toolkit system and its application in MM3 parameterization for phosphine and its derivatives. J Comput Chem 17:940\u2013953.\u00a0https:\/\/doi.org\/10.1002\/(SICI)1096-987X(199606)17:8940::AID-JCC33.0.CO;2-R","DOI":"10.1002\/(SICI)1096-987X(199606)17:8940::AID-JCC33.0.CO;2-R"},{"key":"6813_CR33","doi-asserted-by":"publisher","first-page":"11225","DOI":"10.1021\/ja9621760","volume":"118","author":"WL Jorgensen","year":"1996","unstructured":"Jorgensen WL, Maxwell DS, Tirado-Rives J (1996) Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J Am Chem Soc 118:11225\u201311236. https:\/\/doi.org\/10.1021\/ja9621760","journal-title":"J Am Chem Soc"},{"key":"6813_CR34","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-008-0305-0","author":"O Guvench","year":"2008","unstructured":"Guvench O, MacKerell AD (2008) Automated conformational energy fitting for force-field development. J Mol Model. https:\/\/doi.org\/10.1007\/s00894-008-0305-0","journal-title":"J Mol Model"},{"key":"6813_CR35","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhazmat.2015.12.027","author":"J Lach","year":"2016","unstructured":"Lach J, Goclon J, Rodziewicz P (2016) Structural flexibility of the sulfur mustard molecule at finite temperature from Car-Parrinello molecular dynamics simulations. J Hazard Mater. https:\/\/doi.org\/10.1016\/j.jhazmat.2015.12.027","journal-title":"J Hazard Mater"},{"key":"6813_CR36","doi-asserted-by":"publisher","DOI":"10.1021\/j100065a021","author":"WH Donovan","year":"1994","unstructured":"Donovan WH, Famini GR (1994) Conformational analysis of sulfur mustard from molecular mechanics, semiempirical, and ab initio methods. J Phys Chem. https:\/\/doi.org\/10.1021\/j100065a021","journal-title":"J Phys Chem"},{"key":"6813_CR37","doi-asserted-by":"publisher","first-page":"8786","DOI":"10.1039\/C2OB26482J","volume":"10","author":"Q-Q Wang","year":"2012","unstructured":"Wang Q-Q, Begum RA, Day VW, Bowman-James K (2012) Sulfur, oxygen, and nitrogen mustards: stability and reactivity. Org Biomol Chem 10:8786\u20138793. https:\/\/doi.org\/10.1039\/C2OB26482J","journal-title":"Org Biomol Chem"},{"key":"6813_CR38","doi-asserted-by":"publisher","DOI":"10.1080\/10426509308036876","author":"HF Hameka","year":"1993","unstructured":"Hameka HF, Famini GR, Jensen JO (1993) Theoretical predictions of the structure and vibrational infrared frequencies of 2, 2-dichlorodiethyl sulfide and hydrolysis products. Phosphorus Sulfur Silicon Relat Elem. https:\/\/doi.org\/10.1080\/10426509308036876","journal-title":"Phosphorus Sulfur Silicon Relat Elem"},{"key":"6813_CR39","doi-asserted-by":"publisher","DOI":"10.1021\/j100339a018","author":"C Sosa","year":"1989","unstructured":"Sosa C, Bartlett RJ, KuBulat KH, Person WB (1989) A theoretical study of the harmonic vibrational frequencies and infrared intensities of XCH2CH2SCH2CH2X and XCH2CH2SH (X = H, Cl). J Phys Chem. https:\/\/doi.org\/10.1021\/j100339a018","journal-title":"J Phys Chem"},{"key":"6813_CR40","doi-asserted-by":"publisher","DOI":"10.1002\/jrs.1250220807","author":"SD Christesen","year":"1991","unstructured":"Christesen SD (1991) Vibrational spectra and assignments of diethyl sulfide, 2-chlorodiethyl sulfide and 2, 2\u2032-dichlorodiethyl sulfide. J Raman Spectrosc. https:\/\/doi.org\/10.1002\/jrs.1250220807","journal-title":"J Raman Spectrosc"},{"key":"6813_CR41","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90121-8","author":"GM Torrie","year":"1977","unstructured":"Torrie GM, Valleau JP (1977) Nonphysical sampling distributions in Monte Carlo free-energy estimation: umbrella sampling. J Comput Phys. https:\/\/doi.org\/10.1016\/0021-9991(77)90121-8","journal-title":"J Comput Phys"},{"key":"6813_CR42","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130812","author":"S Kumar","year":"1992","unstructured":"Kumar S, Rosenberg JM, Bouzida D et al (1992) The weighted histogram analysis method for free-energy calculations on biomolecules. I The method J Comput Chem. https:\/\/doi.org\/10.1002\/jcc.540130812","journal-title":"I The method J Comput Chem"},{"key":"6813_CR43","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200601746","author":"S Amirjalayer","year":"2007","unstructured":"Amirjalayer S, Tafipolsky M, Schmid R (2007) Molecular dynamics simulation of benzene diffusion in MOF-5: importance of lattice dynamics. Angew Chem Int Ed Engl. https:\/\/doi.org\/10.1002\/anie.200601746","journal-title":"Angew Chem Int Ed Engl"},{"key":"6813_CR44","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2014.05.047","author":"AT Ayoub","year":"2014","unstructured":"Ayoub AT, Craddock TJA, Klobukowski M, Tuszynski J (2014) Analysis of the strength of interfacial hydrogen bonds between tubulin dimers using quantum theory of atoms in molecules. Biophys J. https:\/\/doi.org\/10.1016\/j.bpj.2014.05.047","journal-title":"Biophys J"},{"key":"6813_CR45","doi-asserted-by":"publisher","DOI":"10.4172\/2155-9937.1000101","author":"C Chen","year":"2011","unstructured":"Chen C, Li WZ, Song YC et al (2011) The effect of geometrical criteria on hydrogen bonds analysis in aqueous glycerol solutions. J Mol Imaging Dyn. https:\/\/doi.org\/10.4172\/2155-9937.1000101","journal-title":"J Mol Imaging Dyn"},{"key":"6813_CR46","doi-asserted-by":"publisher","DOI":"10.1021\/jp103470e","author":"K Wendler","year":"2010","unstructured":"Wendler K, Thar J, Zahn S, Kirchner B (2010) Estimating the hydrogen bond energy. J Phys Chem A. https:\/\/doi.org\/10.1021\/jp103470e","journal-title":"J Phys Chem A"},{"key":"6813_CR47","doi-asserted-by":"publisher","DOI":"10.1021\/ja00194a035","author":"G Chang","year":"1989","unstructured":"Chang G, Guida WC, Still WC (1989) An internal coordinate Monte Carlo method for searching conformational space. J Am Chem Soc. https:\/\/doi.org\/10.1021\/ja00194a035","journal-title":"J Am Chem Soc"},{"key":"6813_CR48","doi-asserted-by":"publisher","DOI":"10.3390\/membranes9120165","author":"O-S Lee","year":"2019","unstructured":"Lee O-S (2019) Dynamic properties of water confined in graphene-based membrane: a classical molecular dynamics simulation study. Membranes (Basel). https:\/\/doi.org\/10.3390\/membranes9120165","journal-title":"Membranes (Basel)"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06813-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-06813-5","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06813-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,11]],"date-time":"2026-07-11T08:50:17Z","timestamp":1783759817000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-026-06813-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,24]]},"references-count":48,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2026,7]]}},"alternative-id":["6813"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-06813-5","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,24]]},"assertion":[{"value":"11 December 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"6 June 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"24 June 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":"Competing interests"}}],"article-number":"239"}}