{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T23:32:00Z","timestamp":1788219120102,"version":"build-2803163510"},"reference-count":60,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2021,8,7]],"date-time":"2021-08-07T00:00:00Z","timestamp":1628294400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2021,8,7]],"date-time":"2021-08-07T00:00:00Z","timestamp":1628294400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2021,9]]},"DOI":"10.1007\/s00894-021-04863-5","type":"journal-article","created":{"date-parts":[[2021,8,7]],"date-time":"2021-08-07T06:03:21Z","timestamp":1628316201000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Removal of hydrogen sulfide from a binary mixture with methane gas, using IRMOF-1: a theoretical investigation"],"prefix":"10.1007","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0597-0375","authenticated-orcid":false,"given":"Nailton M.","family":"Rodrigues","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lucas J.","family":"dos Santos","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Edna S. M.","family":"Rodrigues","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jo\u00e3o B. L.","family":"Martins","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2021,8,7]]},"reference":[{"key":"4863_CR1","doi-asserted-by":"publisher","first-page":"538","DOI":"10.1126\/science.346.6209.538","volume":"346","author":"Service RF","year":"2014","unstructured":"Service RF (2014) Stepping on the gas. Science 346:538\u2013541. https:\/\/doi.org\/10.1126\/science.346.6209.538","journal-title":"Science"},{"key":"4863_CR2","doi-asserted-by":"publisher","first-page":"1291","DOI":"10.1016\/j.cjche.2015.04.017","volume":"23","author":"S Wang","year":"2015","unstructured":"Wang S, Wu D, Huang H, Yang Q, Tong M, Liu D et al (2015) Computational exploration of H2S\/CH4 mixture separation using acid-functionalized UiO-66(Zr) membrane and composites. Chin J Chem Eng 23:1291\u20131299. https:\/\/doi.org\/10.1016\/j.cjche.2015.04.017","journal-title":"Chin J Chem Eng"},{"key":"4863_CR3","doi-asserted-by":"publisher","first-page":"108","DOI":"10.1016\/j.mattod.2017.07.006","volume":"21","author":"H Li","year":"2018","unstructured":"Li H, Wang K, Sun Y, Lollar CT, Li J, Zhou H-C (2018) Recent advances in gas storage and separation using metal\u2013organic frameworks. Mater Today 21:108\u2013121. https:\/\/doi.org\/10.1016\/j.mattod.2017.07.006","journal-title":"Mater Today"},{"key":"4863_CR4","doi-asserted-by":"publisher","first-page":"3001","DOI":"10.1039\/c2ce06488j","volume":"14","author":"SR Batten","year":"2012","unstructured":"Batten SR, Champness NR, Chen X-M, Garcia-Martinez J, Kitagawa S, \u00d6hrstr\u00f6m L et al (2012) Coordination polymers, metal\u2013organic frameworks and the need for terminology guidelines. CrystEngComm 14:3001. https:\/\/doi.org\/10.1039\/c2ce06488j","journal-title":"CrystEngComm"},{"key":"4863_CR5","doi-asserted-by":"publisher","first-page":"1715","DOI":"10.1351\/pac-rec-12-11-20","volume":"85","author":"SR Batten","year":"2013","unstructured":"Batten SR, Champness NR, Chen X-M, Garcia-Martinez J, Kitagawa S, \u00d6hrstr\u00f6m L et al (2013) Terminology of metal\u2013organic frameworks and coordination polymers (IUPAC Recommendations 2013). Pure Appl Chem 85:1715\u20131724. https:\/\/doi.org\/10.1351\/pac-rec-12-11-20","journal-title":"Pure Appl Chem"},{"key":"4863_CR6","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/j.micromeso.2004.03.034","volume":"73","author":"JLC Rowsell","year":"2004","unstructured":"Rowsell JLC, Yaghi OM (2004) Metal\u2013organic frameworks: a new class of porous materials. Microporous Mesoporous Mater 73:3\u201314. https:\/\/doi.org\/10.1016\/j.micromeso.2004.03.034","journal-title":"Microporous Mesoporous Mater"},{"key":"4863_CR7","doi-asserted-by":"publisher","first-page":"15016","DOI":"10.1021\/ja3055639","volume":"134","author":"OK Farha","year":"2012","unstructured":"Farha OK, Eryazici I, Jeong NC, Hauser BG, Wilmer CE, Sarjeant AA et al (2012) Metal-organic framework materials with ultrahigh surface areas: is the sky the limit? J Am Chem Soc 134:15016\u201315021. https:\/\/doi.org\/10.1021\/ja3055639","journal-title":"J Am Chem Soc"},{"key":"4863_CR8","doi-asserted-by":"publisher","first-page":"424","DOI":"10.1126\/science.1192160","volume":"329","author":"H Furukawa","year":"2010","unstructured":"Furukawa H, Ko N, Go YB, Aratani N, Choi SB, Choi E et al (2010) Ultrahigh porosity in metal-organic frameworks. Science 329:424\u2013428. https:\/\/doi.org\/10.1126\/science.1192160","journal-title":"Science"},{"key":"4863_CR9","doi-asserted-by":"publisher","first-page":"1248","DOI":"10.1039\/b807083k","volume":"38","author":"L Ma","year":"2009","unstructured":"Ma L, Abney C, Lin W (2009) Enantioselective catalysis with homochiral metal-organic frameworks. Chem Soc Rev 38:1248\u20131256. https:\/\/doi.org\/10.1039\/b807083k","journal-title":"Chem Soc Rev"},{"key":"4863_CR10","doi-asserted-by":"publisher","first-page":"230","DOI":"10.1016\/j.ccr.2018.09.009","volume":"380","author":"I Ab\u00e1nades L\u00e1zaro","year":"2019","unstructured":"Ab\u00e1nades L\u00e1zaro I, Forgan RS (2019) Application of zirconium MOFs in drug delivery and biomedicine. Coord Chem Rev 380:230\u2013259. https:\/\/doi.org\/10.1016\/j.ccr.2018.09.009","journal-title":"Coord Chem Rev"},{"key":"4863_CR11","doi-asserted-by":"publisher","first-page":"9674","DOI":"10.1021\/acs.chemrev.6b00626","volume":"117","author":"J Yu","year":"2017","unstructured":"Yu J, Xie LH, Li JR, Ma Y, Seminario JM, Balbuena PB (2017) CO2 capture and separations using MOFs: computational and experimental studies. Chem Rev 117:9674\u20139754. https:\/\/doi.org\/10.1021\/acs.chemrev.6b00626","journal-title":"Chem Rev"},{"key":"4863_CR12","doi-asserted-by":"publisher","DOI":"10.1016\/j.enchem.2019.100006","volume":"1","author":"H Li","year":"2019","unstructured":"Li H, Li L, Lin R-B, Zhou W, Zhang Z, Xiang S et al (2019) Porous metal-organic frameworks for gas storage and separation: status and challenges. EnergyChem 1:100006. https:\/\/doi.org\/10.1016\/j.enchem.2019.100006","journal-title":"EnergyChem"},{"key":"4863_CR13","doi-asserted-by":"publisher","first-page":"87","DOI":"10.1016\/j.ccr.2017.09.027","volume":"378","author":"R-B Lin","year":"2019","unstructured":"Lin R-B, Xiang S, Xing H, Zhou W, Chen B (2019) Exploration of porous metal\u2013organic frameworks for gas separation and purification. Coord Chem Rev 378:87\u2013103. https:\/\/doi.org\/10.1016\/j.ccr.2017.09.027","journal-title":"Coord Chem Rev"},{"key":"4863_CR14","doi-asserted-by":"publisher","first-page":"276","DOI":"10.1038\/46248","volume":"402","author":"H Li","year":"1999","unstructured":"Li H, Eddaoudi M, O\u2019Keeffe M, Yaghi OM (1999) Design and synthesis of an exceptionally stable and highly porous metal-organic framework. Nature 402:276\u2013279. https:\/\/doi.org\/10.1038\/46248","journal-title":"Nature"},{"key":"4863_CR15","doi-asserted-by":"publisher","first-page":"469","DOI":"10.1126\/science.1067208","volume":"295","author":"M Eddaoudi","year":"2002","unstructured":"Eddaoudi M, Kim J, Rosi N, Vodak D, Wachter J, O\u2019Keeffe M et al (2002) Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage. Science 295:469\u2013472. https:\/\/doi.org\/10.1126\/science.1067208","journal-title":"Science"},{"key":"4863_CR16","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1016\/j.jssc.2018.01.002","volume":"260","author":"X Duan","year":"2018","unstructured":"Duan X, Zhou Y, Lv R, Yu B, Chen H, Ji Z et al (2018) A new metal-organic framework for separation of C2H2\/CH4 and CO2\/CH4 at room temperature. J Solid State Chem 260:31\u201333. https:\/\/doi.org\/10.1016\/j.jssc.2018.01.002","journal-title":"J Solid State Chem"},{"key":"4863_CR17","doi-asserted-by":"publisher","first-page":"770","DOI":"10.1002\/cplu.201600194","volume":"81","author":"O Alduhaish","year":"2016","unstructured":"Alduhaish O, Wang H, Li B, Hu TL, Arman HD, Alfooty K et al (2016) A twofold interpenetrated metal-organic framework with high performance in selective separation of C2 H2 \/CH4. ChemPlusChem 81:770\u2013774. https:\/\/doi.org\/10.1002\/cplu.201600194","journal-title":"ChemPlusChem"},{"key":"4863_CR18","doi-asserted-by":"publisher","first-page":"13591","DOI":"10.1021\/acs.langmuir.0c02434","volume":"36","author":"MT Kallo","year":"2020","unstructured":"Kallo MT, Lennox MJ (2020) Understanding CO2\/CH4 separation in pristine and defective 2D MOF CuBDC nanosheets via nonequilibrium molecular dynamics. Langmuir ACS J Surf Colloids 36:13591\u201313600. https:\/\/doi.org\/10.1021\/acs.langmuir.0c02434","journal-title":"Langmuir ACS J Surf Colloids"},{"key":"4863_CR19","doi-asserted-by":"publisher","first-page":"453","DOI":"10.1016\/s2095-4956(14)60171-6","volume":"23","author":"J Li","year":"2014","unstructured":"Li J, Yang J, Li L, Li J (2014) Separation of CO2\/CH4 and CH4\/N2 mixtures using MOF-5 and Cu3(BTC)2. J Energy Chem 23:453\u2013460. https:\/\/doi.org\/10.1016\/s2095-4956(14)60171-6","journal-title":"J Energy Chem"},{"key":"4863_CR20","doi-asserted-by":"publisher","first-page":"17490","DOI":"10.1021\/ja907556q","volume":"131","author":"L Hamon","year":"2009","unstructured":"Hamon L, Llewellyn PL, Devic T, Ghoufi A, Clet G, Guillerm V et al (2009) Co-adsorption and separation of CO2-CH4 mixtures in the highly flexible MIL-53(Cr) MOF. J Am Chem Soc 131:17490\u201317499. https:\/\/doi.org\/10.1021\/ja907556q","journal-title":"J Am Chem Soc"},{"key":"4863_CR21","doi-asserted-by":"publisher","first-page":"1417","DOI":"10.1002\/cphc.200600191","volume":"7","author":"Q Yang","year":"2006","unstructured":"Yang Q, Zhong C (2006) Electrostatic-field-induced enhancement of gas mixture separation in metal-organic frameworks: a computational study. Chemphyschem Eur J Chem Phys Phys Chem 7:1417\u20131421. https:\/\/doi.org\/10.1002\/cphc.200600191","journal-title":"Chemphyschem Eur J Chem Phys Phys Chem"},{"key":"4863_CR22","doi-asserted-by":"publisher","first-page":"17776","DOI":"10.1021\/jp062723w","volume":"110","author":"Q Yang","year":"2006","unstructured":"Yang Q, Zhong C (2006) Molecular simulation of carbon dioxide\/methane\/hydrogen mixture adsorption in metal-organic frameworks. J Phys Chem B 110:17776\u201317783. https:\/\/doi.org\/10.1021\/jp062723w","journal-title":"J Phys Chem B"},{"key":"4863_CR23","doi-asserted-by":"publisher","first-page":"883","DOI":"10.1021\/acs.organomet.9b00735","volume":"39","author":"E Mart\u00ednez-Ahumada","year":"2020","unstructured":"Mart\u00ednez-Ahumada E, L\u00f3pez-Olvera A, Jancik V, S\u00e1nchez-Bautista JE, Gonz\u00e1lez-Zamora E, Martis V et al (2020) MOF materials for the capture of highly toxic H2S and SO2. Organometallics 39:883\u2013915. https:\/\/doi.org\/10.1021\/acs.organomet.9b00735","journal-title":"Organometallics"},{"key":"4863_CR24","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2019.143815","volume":"497","author":"H-Y Zhang","year":"2019","unstructured":"Zhang H-Y, Yang C, Geng Q, Fan H-L, Wang B-J, Wu M-M et al (2019) Adsorption of hydrogen sulfide by amine-functionalized metal organic framework (MOF-199): an experimental and simulation study. Appl Surf Sci 497:143815. https:\/\/doi.org\/10.1016\/j.apsusc.2019.143815","journal-title":"Appl Surf Sci"},{"key":"4863_CR25","doi-asserted-by":"publisher","first-page":"6757","DOI":"10.1016\/j.ijhydene.2019.12.114","volume":"45","author":"S Yu","year":"2020","unstructured":"Yu S, Jing G, Li S, Li Z, Ju X (2020) Tuning the hydrogen storage properties of MOF-650: a combined DFT and GCMC simulations study. Int J Hydrogen Energy 45:6757\u20136764. https:\/\/doi.org\/10.1016\/j.ijhydene.2019.12.114","journal-title":"Int J Hydrogen Energy"},{"key":"4863_CR26","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2020.107731","volume":"101","author":"AA Khalili","year":"2020","unstructured":"Khalili AA, Yeganegi S (2020) Computational study of the effect of functionalization on natural gas components separation and adsorption in NUM-3a MOF. J Mol Graph Model 101:107731. https:\/\/doi.org\/10.1016\/j.jmgm.2020.107731","journal-title":"J Mol Graph Model"},{"key":"4863_CR27","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2019.122511","volume":"380","author":"C Wang","year":"2020","unstructured":"Wang C, Lin G, Zhao J, Wang S, Zhang L, Xi Y et al (2020) Highly selective recovery of Au(III) from wastewater by thioctic acid modified Zr-MOF: experiment and DFT calculation. Chem Eng J 380:122511. https:\/\/doi.org\/10.1016\/j.cej.2019.122511","journal-title":"Chem Eng J"},{"key":"4863_CR28","doi-asserted-by":"publisher","first-page":"23398","DOI":"10.1021\/acs.jpcc.5b05599","volume":"119","author":"CRA Daniel","year":"2015","unstructured":"Daniel CRA, Rodrigues NM, da Costa NB, Freire RO (2015) Are quantum chemistry semiempirical methods effective to predict solid state structure and adsorption in metal organic frameworks? J Phys Chem C 119:23398\u201323406. https:\/\/doi.org\/10.1021\/acs.jpcc.5b05599","journal-title":"J Phys Chem C"},{"key":"4863_CR29","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.coche.2018.12.004","volume":"24","author":"E Ustinov","year":"2019","unstructured":"Ustinov E (2019) Kinetic Monte Carlo approach for molecular modeling of adsorption. Curr Opin Chem Eng 24:1\u201311. https:\/\/doi.org\/10.1016\/j.coche.2018.12.004","journal-title":"Curr Opin Chem Eng"},{"key":"4863_CR30","doi-asserted-by":"publisher","first-page":"7085","DOI":"10.1039\/b807470d","volume":"10","author":"A Martin-Calvo","year":"2008","unstructured":"Martin-Calvo A, Garcia-Perez E, Manuel Castillo J, Calero S (2008) Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks. Phys Chem Chem Phys 10:7085\u20137091. https:\/\/doi.org\/10.1039\/b807470d","journal-title":"Phys Chem Chem Phys"},{"key":"4863_CR31","doi-asserted-by":"publisher","unstructured":"Georgiadis AG, Charisiou N, Yentekakis IV, Goula MA (2020) Hydrogen Sulfide (H2S) Removal via MOFs. Materials 13:1-34. https:\/\/doi.org\/10.3390\/ma13163640","DOI":"10.3390\/ma13163640"},{"key":"4863_CR32","doi-asserted-by":"publisher","first-page":"133","DOI":"10.1007\/s00894-021-04709-0","volume":"27","author":"A Amouzad Khalili","year":"2021","unstructured":"Amouzad Khalili A, Yeganegi S (2021) Molecular simulations of the adsorption and separation of hydrogen sulfide, carbon dioxide, methane, and nitrogen and their binary mixtures (H2S\/CH4), (CO2\/CH4) on NUM-3a metal-organic frameworks. J Mol Model 27:133. https:\/\/doi.org\/10.1007\/s00894-021-04709-0","journal-title":"J Mol Model"},{"key":"4863_CR33","doi-asserted-by":"publisher","unstructured":"Rodrigues NM, Dutra JDL, Martins JBL, Freire RO (2020) IRMOF\u20108: theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption. Int J Quantum Chem 121:e26510. https:\/\/doi.org\/10.1002\/qua.26510","DOI":"10.1002\/qua.26510"},{"key":"4863_CR34","doi-asserted-by":"publisher","first-page":"3678","DOI":"10.1002\/cphc.201000689","volume":"11","author":"C Petit","year":"2010","unstructured":"Petit C, Mendoza B, Bandosz TJ (2010) Hydrogen sulfide adsorption on MOFs and MOF\/graphite oxide composites. Chemphyschem Eur J Chem Phys Phys Chem 11:3678\u20133684. https:\/\/doi.org\/10.1002\/cphc.201000689","journal-title":"Chemphyschem Eur J Chem Phys Phys Chem"},{"key":"4863_CR35","doi-asserted-by":"publisher","first-page":"93","DOI":"10.1016\/j.micromeso.2011.10.020","volume":"154","author":"N Heymans","year":"2012","unstructured":"Heymans N, Vaesen S, De Weireld G (2012) A complete procedure for acidic gas separation by adsorption on MIL-53 (Al). Microporous Mesoporous Mater 154:93\u201399. https:\/\/doi.org\/10.1016\/j.micromeso.2011.10.020","journal-title":"Microporous Mesoporous Mater"},{"key":"4863_CR36","doi-asserted-by":"publisher","first-page":"14737","DOI":"10.1039\/c3ra41682h","volume":"3","author":"JJ Guti\u00e9rrez-Sevillano","year":"2013","unstructured":"Guti\u00e9rrez-Sevillano JJ, Mart\u00edn-Calvo A, Dubbeldam D, Calero S, Hamad S (2013) Adsorption of hydrogen sulphide on metal-organic frameworks. RSC Adv 3:14737. https:\/\/doi.org\/10.1039\/c3ra41682h","journal-title":"RSC Adv"},{"key":"4863_CR37","doi-asserted-by":"publisher","first-page":"8443","DOI":"10.1021\/acs.langmuir.8b00889","volume":"34","author":"JN Joshi","year":"2018","unstructured":"Joshi JN, Zhu G, Lee JJ, Carter EA, Jones CW, Lively RP et al (2018) Probing metal-organic framework design for adsorptive natural gas purification. Langmuir ACS J Surf Colloids 34:8443\u20138450. https:\/\/doi.org\/10.1021\/acs.langmuir.8b00889","journal-title":"Langmuir ACS J Surf Colloids"},{"key":"4863_CR38","doi-asserted-by":"publisher","first-page":"412","DOI":"10.3390\/pr8040412","volume":"8","author":"MAI Ishak","year":"2020","unstructured":"Ishak MAI, Taha MF, Wirzal MDH, Nordin MN, Abdurrahman M, Jumbri K (2020) Choline-based ionic liquids-incorporated IRMOF-1 for H2S\/CH4 capture: insight from molecular dynamics simulation. Processes 8:412. https:\/\/doi.org\/10.3390\/pr8040412","journal-title":"Processes"},{"key":"4863_CR39","doi-asserted-by":"publisher","first-page":"8775","DOI":"10.1021\/ja901587t","volume":"131","author":"L Hamon","year":"2009","unstructured":"Hamon L, Serre C, Devic T, Loiseau T, Millange F, Ferey G et al (2009) Comparative study of hydrogen sulfide adsorption in the MIL-53(Al, Cr, Fe), MIL-47(V), MIL-100(Cr), and MIL-101(Cr) metal-organic frameworks at room temperature. J Am Chem Soc 131:8775\u20138777. https:\/\/doi.org\/10.1021\/ja901587t","journal-title":"J Am Chem Soc"},{"key":"4863_CR40","doi-asserted-by":"publisher","first-page":"81","DOI":"10.1080\/08927022.2015.1010082","volume":"42","author":"D Dubbeldam","year":"2015","unstructured":"Dubbeldam D, Calero S, Ellis DE, Snurr RQ (2015) RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Mol Simul 42:81\u2013101. https:\/\/doi.org\/10.1080\/08927022.2015.1010082","journal-title":"Mol Simul"},{"key":"4863_CR41","doi-asserted-by":"publisher","unstructured":"Konstantakou M, Gotzias A, Kainourgiakis M, Stubos KA, Steriotis TA (2011) GCMC simulations of gas adsorption in carbon pore structures. 26:653-676 https:\/\/doi.org\/10.5772\/15988","DOI":"10.5772\/15988"},{"key":"4863_CR42","doi-asserted-by":"publisher","unstructured":"Zhang H, Bucior BJ, Snurr RQ (2018) Molecular modeling of carbon dioxide adsorption in metal-organic frameworks. 99\u2013149. https:\/\/doi.org\/10.1016\/b978-0-12-805057-6.00004-1","DOI":"10.1016\/b978-0-12-805057-6.00004-1"},{"key":"4863_CR43","doi-asserted-by":"publisher","unstructured":"Kohmuean P, Inthomya W, Wongkoblap A, Tangsathitkulchai C (2021) Monte Carlo simulation and experimental studies of CO2, CH4 and their mixture capture in porous carbons. Molecules 26:1-20. https:\/\/doi.org\/10.3390\/molecules26092413","DOI":"10.3390\/molecules26092413"},{"key":"4863_CR44","doi-asserted-by":"publisher","first-page":"8897","DOI":"10.1021\/j100389a010","volume":"94","author":"SL Mayo","year":"1990","unstructured":"Mayo SL, Olafson BD, Goddard WA (1990) DREIDING: a generic force field for molecular simulations. J Phys Chem 94:8897\u20138909. https:\/\/doi.org\/10.1021\/j100389a010","journal-title":"J Phys Chem"},{"key":"4863_CR45","doi-asserted-by":"publisher","first-page":"135","DOI":"10.1016\/j.ces.2014.09.031","volume":"124","author":"B Borah","year":"2015","unstructured":"Borah B, Zhang H, Snurr RQ (2015) Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage. Chem Eng Sci 124:135\u2013143. https:\/\/doi.org\/10.1016\/j.ces.2014.09.031","journal-title":"Chem Eng Sci"},{"key":"4863_CR46","doi-asserted-by":"publisher","first-page":"3943","DOI":"10.1021\/acs.jpca.0c01684","volume":"124","author":"S Stenberg","year":"2020","unstructured":"Stenberg S, Stenqvist B (2020) An exact Ewald summation method in theory and practice. J Phys Chem A 124:3943\u20133946. https:\/\/doi.org\/10.1021\/acs.jpca.0c01684","journal-title":"J Phys Chem A"},{"key":"4863_CR47","doi-asserted-by":"publisher","first-page":"2506","DOI":"10.1021\/jz3008485","volume":"3","author":"CE Wilmer","year":"2012","unstructured":"Wilmer CE, Kim KC, Snurr RQ (2012) An extended charge equilibration method. J Phys Chem Lett 3:2506\u20132511. https:\/\/doi.org\/10.1021\/jz3008485","journal-title":"J Phys Chem Lett"},{"key":"4863_CR48","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR et al (2016) Gaussian 09. Wallingford, CT, USA"},{"key":"4863_CR49","unstructured":"Stewart JJP (2016) MOPAC2016. Stewart Computational Chemistry. Colorado Springs, CO, USA"},{"key":"4863_CR50","doi-asserted-by":"publisher","first-page":"313","DOI":"10.1007\/s00894-020-04571-6","volume":"26","author":"JDC Maia","year":"2020","unstructured":"Maia JDC, Dos Anjos Formiga Cabral L, Rocha GB (2020) GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems. J Mol Model 26:313. https:\/\/doi.org\/10.1007\/s00894-020-04571-6","journal-title":"J Mol Model"},{"key":"4863_CR51","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 (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104. https:\/\/doi.org\/10.1063\/1.3382344","journal-title":"J Chem Phys"},{"key":"4863_CR52","doi-asserted-by":"publisher","first-page":"1173","DOI":"10.1007\/s00894-007-0233-4","volume":"13","author":"JJ Stewart","year":"2007","unstructured":"Stewart JJ (2007) Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements. J Mol Model 13:1173\u20131213. https:\/\/doi.org\/10.1007\/s00894-007-0233-4","journal-title":"J Mol Model"},{"key":"4863_CR53","doi-asserted-by":"publisher","first-page":"625","DOI":"10.1021\/ct100641a","volume":"7","author":"J Contreras-Garcia","year":"2011","unstructured":"Contreras-Garcia J, Johnson ER, Keinan S, Chaudret R, Piquemal JP, Beratan DN et al (2011) NCIPLOT: a program for plotting non-covalent interaction regions. J Chem Theory Comput 7:625\u2013632. https:\/\/doi.org\/10.1021\/ct100641a","journal-title":"J Chem Theory Comput"},{"key":"4863_CR54","doi-asserted-by":"publisher","first-page":"16131","DOI":"10.1021\/jp074889i","volume":"111","author":"W Zhou","year":"2007","unstructured":"Zhou W, Wu H, Hartman MR, Yildirim T (2007) Hydrogen and methane adsorption in metal\u2212organic frameworks: a high-pressure volumetric study. J Phys Chem C 111:16131\u201316137. https:\/\/doi.org\/10.1021\/jp074889i","journal-title":"J Phys Chem C"},{"key":"4863_CR55","doi-asserted-by":"publisher","first-page":"13249","DOI":"10.1021\/acs.jpcc.7b04465","volume":"121","author":"J Liu","year":"2017","unstructured":"Liu J, Wei Y, Li P, Zhao Y, Zou R (2017) Selective H2S\/CO2 separation by metal\u2013organic frameworks based on chemical-physical adsorption. J Phys Chem C 121:13249\u201313255. https:\/\/doi.org\/10.1021\/acs.jpcc.7b04465","journal-title":"J Phys Chem C"},{"key":"4863_CR56","doi-asserted-by":"publisher","first-page":"12091","DOI":"10.1021\/acs.jpcc.7b04246","volume":"121","author":"E Tsivion","year":"2017","unstructured":"Tsivion E, Head-Gordon M (2017) Methane storage: molecular mechanisms underlying room-temperature adsorption in Zn4O(BDC)3 (MOF-5). J Phys Chem C 121:12091\u201312100. https:\/\/doi.org\/10.1021\/acs.jpcc.7b04246","journal-title":"J Phys Chem C"},{"key":"4863_CR57","doi-asserted-by":"publisher","first-page":"6498","DOI":"10.1021\/ja100936w","volume":"132","author":"ER Johnson","year":"2010","unstructured":"Johnson ER, Keinan S, Mori-Sanchez P, Contreras-Garcia J, Cohen AJ, Yang W (2010) Revealing noncovalent interactions. J Am Chem Soc 132:6498\u20136506. https:\/\/doi.org\/10.1021\/ja100936w","journal-title":"J Am Chem Soc"},{"key":"4863_CR58","doi-asserted-by":"publisher","first-page":"8373","DOI":"10.1039\/c3cp44546a","volume":"15","author":"J Goclon","year":"2013","unstructured":"Goclon J, Meyer B (2013) The interaction of H2S with the ZnO(1010) surface. Phys Chem Chem Phys 15:8373\u20138382. https:\/\/doi.org\/10.1039\/c3cp44546a","journal-title":"Phys Chem Chem Phys"},{"key":"4863_CR59","doi-asserted-by":"publisher","DOI":"10.1016\/j.jece.2020.104790","volume":"9","author":"M Fakhraei Ghazvini","year":"2021","unstructured":"Fakhraei Ghazvini M, Vahedi M, Najafi Nobar S, Sabouri F (2021) Investigation of the MOF adsorbents and the gas adsorptive separation mechanisms. J Environ Chem Eng 9:104790. https:\/\/doi.org\/10.1016\/j.jece.2020.104790","journal-title":"J Environ Chem Eng"},{"key":"4863_CR60","doi-asserted-by":"publisher","first-page":"724","DOI":"10.1021\/cr2003272","volume":"112","author":"K Sumida","year":"2012","unstructured":"Sumida K, Rogow DL, Mason JA, McDonald TM, Bloch ED, Herm ZR et al (2012) Carbon dioxide capture in metal-organic frameworks. Chem Rev 112:724\u2013781. https:\/\/doi.org\/10.1021\/cr2003272","journal-title":"Chem Rev"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-021-04863-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-021-04863-5\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-021-04863-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,9,15]],"date-time":"2021-09-15T05:04:22Z","timestamp":1631682262000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-021-04863-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,8,7]]},"references-count":60,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2021,9]]}},"alternative-id":["4863"],"URL":"https:\/\/doi.org\/10.1007\/s00894-021-04863-5","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,8,7]]},"assertion":[{"value":"23 May 2021","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"29 July 2021","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"7 August 2021","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"Not applicable.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethics approval"}},{"value":"Not applicable.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Human and animal rights"}},{"value":"Not applicable.","order":4,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent to participate"}},{"value":"The authors authorize the publication of the manuscript in the Journal of Molecular Modeling.","order":5,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent for publication"}},{"value":"The authors declare no competing interests.","order":6,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"240"}}