{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T15:42:56Z","timestamp":1786981376050,"version":"build-2736575974"},"reference-count":38,"publisher":"Springer Science and Business Media LLC","issue":"4","license":[{"start":{"date-parts":[[2024,8,1]],"date-time":"2024-08-01T00:00:00Z","timestamp":1722470400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2024,8,1]],"date-time":"2024-08-01T00:00:00Z","timestamp":1722470400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"funder":[{"DOI":"10.13039\/501100003141","name":"CONAHCyT","doi-asserted-by":"crossref","award":["CF-2019 \\1311317"],"award-info":[{"award-number":["CF-2019 \\1311317"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100003141","name":"CONAHCyT","doi-asserted-by":"crossref","award":["CF-2019 \\1311317"],"award-info":[{"award-number":["CF-2019 \\1311317"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100003141","name":"CONAHCyT","doi-asserted-by":"crossref","award":["CF-2019 \\1311317"],"award-info":[{"award-number":["CF-2019 \\1311317"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100003141","name":"CONAHCyT","doi-asserted-by":"crossref","award":["CF-2019 \\1311317"],"award-info":[{"award-number":["CF-2019 \\1311317"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100003141","name":"CONAHCyT","doi-asserted-by":"crossref","award":["CF-2019 \\1311317"],"award-info":[{"award-number":["CF-2019 \\1311317"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Mol Divers"],"published-print":{"date-parts":[[2024,8]]},"DOI":"10.1007\/s11030-024-10945-2","type":"journal-article","created":{"date-parts":[[2024,8,3]],"date-time":"2024-08-03T15:02:21Z","timestamp":1722697341000},"page":"1925-1945","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["MolGC: molecular geometry comparator algorithm for bond length mean absolute error computation on molecules"],"prefix":"10.1007","volume":"28","author":[{"given":"Javier","family":"Camarillo-Cisneros","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Graciela","family":"Ramirez-Alonso","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Carlos","family":"Arzate-Quintana","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hugo","family":"Varela-Rodr\u00edguez","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abimael","family":"Guzman-Pando","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2024,8,3]]},"reference":[{"key":"10945_CR1","doi-asserted-by":"publisher","first-page":"2100126","DOI":"10.1002\/advs.202100126","volume":"8","author":"L Sun","year":"2021","unstructured":"Sun L et al (2021) Tailoring materials with specific wettability in biomedical engineering. Adv Sci 8:2100126","journal-title":"Adv Sci"},{"key":"10945_CR2","doi-asserted-by":"publisher","DOI":"10.1016\/j.csite.2023.102897","volume":"45","author":"N Fatima","year":"2023","unstructured":"Fatima N et al (2023) Mathematical model for numerical simulations of thermal energy of nano-fluid in a complex peristaltic transport within a curved passage: Pharmacological and engineering biomedical application. Case Stud Therm Eng 45:102897","journal-title":"Case Stud Therm Eng"},{"key":"10945_CR3","doi-asserted-by":"publisher","first-page":"917","DOI":"10.1016\/j.jconrel.2020.11.022","volume":"328","author":"P McCrorie","year":"2020","unstructured":"McCrorie P et al (2020) Biomedical engineering approaches to enhance therapeutic delivery for malignant glioma. J Control Release 328:917\u2013931","journal-title":"J Control Release"},{"key":"10945_CR4","doi-asserted-by":"publisher","DOI":"10.3389\/fcimb.2022.838259","volume":"12","author":"ECL de Oliveira","year":"2022","unstructured":"de Oliveira ECL, da Costa KS, Taube PS, Lima AH, Junior CD (2022) Biological membrane-penetrating peptides: computational prediction and applications. Front Cell Infect Microbiol 12:838259","journal-title":"Front Cell Infect Microbiol"},{"key":"10945_CR5","first-page":"3","volume":"52","author":"JL G\u00e1zquez","year":"2008","unstructured":"G\u00e1zquez JL (2008) Perspectives on the density functional theory of chemical reactivity. J Mex Chem Soc 52:3\u201310","journal-title":"J Mex Chem Soc"},{"key":"10945_CR6","doi-asserted-by":"publisher","first-page":"135","DOI":"10.1016\/S0081-1947(08)60313-6","volume":"38","author":"J Callaway","year":"1984","unstructured":"Callaway J, March N (1984) Density functional methods: theory and applications. Solid State Phys 38:135\u2013221","journal-title":"Solid State Phys"},{"key":"10945_CR7","doi-asserted-by":"publisher","first-page":"1049","DOI":"10.1103\/PhysRev.28.1049","volume":"28","author":"E Schr\u00f6dinger","year":"1926","unstructured":"Schr\u00f6dinger E (1926) An undulatory theory of the mechanics of atoms and molecules. Phys Rev 28:1049","journal-title":"Phys Rev"},{"key":"10945_CR8","doi-asserted-by":"publisher","first-page":"17028","DOI":"10.1002\/anie.202102967","volume":"60","author":"A Lobato","year":"2021","unstructured":"Lobato A, Salvad\u00f3 MA, Recio JM, Taravillo M, Baonza VG (2021) Highs and lows of bond lengths: Is there any limit? Angew Chem\u2014Int Ed 60:17028\u201317036","journal-title":"Angew Chem\u2014Int Ed"},{"key":"10945_CR9","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1524\/zkri.2008.0002","volume":"223","author":"GV Gibbs","year":"2008","unstructured":"Gibbs GV et al (2008) Bonded interactions and the crystal chemistry of minerals: a review. Z Kristallogr 223:1\u201340","journal-title":"Z Kristallogr"},{"key":"10945_CR10","unstructured":"Petrucci RH, Herring FG, Madura JD, Bissonnette C (2010) General chemistry: principles and modern applications, 10th edn. Person Canada Inc."},{"key":"10945_CR11","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202205735","volume":"61","author":"M Bursch","year":"2022","unstructured":"Bursch M, Mewes J-M, Hansen A, Grimme S (2022) Best-practice dft protocols for basic molecular computational chemistry**. Angew Chem Int Ed 61:e202205735","journal-title":"Angew Chem Int Ed"},{"key":"10945_CR12","first-page":"1","volume":"3","author":"D Fritsch","year":"2021","unstructured":"Fritsch D, Schorr S (2021) Climbing Jacob\u2019s ladder: a density functional theory case study for Ag2ZnSnSe4 and Cu2ZnSnSe4. J Phys: Energy 3:1\u201312","journal-title":"J Phys: Energy"},{"key":"10945_CR13","doi-asserted-by":"publisher","first-page":"205","DOI":"10.3390\/min12020205","volume":"12","author":"A Ali","year":"2022","unstructured":"Ali A, Chiang YW, Santos RM (2022) X-ray diffraction techniques for mineral characterization: a review for engineers of the fundamentals, applications, and research directions. Minerals 12:205","journal-title":"Minerals"},{"key":"10945_CR14","unstructured":"Mat3ra: Materials R &D cloud (2024). https:\/\/www.mat3ra.com\/quantum-espresso-in-the-cloud"},{"key":"10945_CR15","doi-asserted-by":"crossref","unstructured":"Blum V, et\u00a0al. (2009) Ab initio molecular simulations with numeric atom-centered orbitals. Comput Phys Commun 180:2175\u20132196. https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0010465509002033","DOI":"10.1016\/j.cpc.2009.06.022"},{"key":"10945_CR16","volume-title":"Gaussian 09 Revision A0.2","author":"MJ Frisch","year":"2016","unstructured":"Frisch MJ et al (2016) Gaussian 09 Revision A0.2. Gaussian Inc., Wallingford"},{"key":"10945_CR17","doi-asserted-by":"publisher","first-page":"2044","DOI":"10.1002\/jcc.21057","volume":"29","author":"J Hafner","year":"2008","unstructured":"Hafner J (2008) Ab-initio simulations of materials using vasp: density-functional theory and beyond. J Comput Chem 29:2044\u20132078","journal-title":"J Comput Chem"},{"key":"10945_CR18","doi-asserted-by":"publisher","first-page":"e1606","DOI":"10.1002\/wcms.1606","volume":"12","author":"F Neese","year":"2022","unstructured":"Neese F (2022) Software update: the ORCA program system-Version 5.0. WIREs Comput Mol Sci 12:e1606","journal-title":"WIREs Comput Mol Sci"},{"key":"10945_CR19","doi-asserted-by":"publisher","first-page":"567","DOI":"10.1524\/zkri.220.5.567.65075","volume":"220","author":"SJ Clark","year":"2005","unstructured":"Clark SJ et al (2005) First principles methods using castep. Z Kristallogr-Crystal Mater 220:567\u2013570","journal-title":"Z Kristallogr-Crystal Mater"},{"key":"10945_CR20","doi-asserted-by":"publisher","first-page":"1023","DOI":"10.1038\/s42256-021-00418-8","volume":"3","author":"K Atz","year":"2021","unstructured":"Atz K, Grisoni F, Schneider G (2021) Geometric deep learning on molecular representations. Nat Mach Intell 3:1023\u20131032","journal-title":"Nat Mach Intell"},{"key":"10945_CR21","unstructured":"VESTA (2024) Vesta. Visualization for electronic and structural analysis. https:\/\/jp-minerals.org\/vesta\/"},{"key":"10945_CR22","doi-asserted-by":"publisher","first-page":"653","DOI":"10.1107\/S0021889808012016","volume":"41","author":"K Momma","year":"2008","unstructured":"Momma K, Izumi F (2008) VESTA: a three-dimensional visualization system for electronic and structural analysis. J Appl Crystallogr 41:653\u2013658","journal-title":"J Appl Crystallogr"},{"key":"10945_CR23","doi-asserted-by":"publisher","first-page":"790","DOI":"10.1107\/97809553602060000621","volume":"100","author":"F Allen","year":"2006","unstructured":"Allen F, Watson D, Brammer L, Orpen A, Taylor R (2006) Typical interatomic distances: organic compounds. Int Tab Crystallogr 100:790\u2013811","journal-title":"Int Tab Crystallogr"},{"key":"10945_CR24","first-page":"DS6","volume":"1","author":"JA Gallian","year":"2018","unstructured":"Gallian JA (2018) A dynamic survey of graph labeling. Electron J Combin 1:DS6","journal-title":"Electron J Combin"},{"key":"10945_CR25","volume-title":"Computer graphics through key mathematics, Ch. matrices: tools for manipulating space","author":"J Huw","year":"2001","unstructured":"Huw J (2001) Computer graphics through key mathematics, Ch. matrices: tools for manipulating space. Springer, London"},{"key":"10945_CR26","doi-asserted-by":"crossref","unstructured":"Wang, F, Zhao Z (2017) A survey of iterative closest point algorithm. In: Proceedings\u20142017 Chinese automation congress, CAC 2017, pp 4395\u20134399","DOI":"10.1109\/CAC.2017.8243553"},{"key":"10945_CR27","doi-asserted-by":"publisher","first-page":"922","DOI":"10.1107\/S0567739476001873","volume":"A","author":"W Kabsch","year":"1976","unstructured":"Kabsch W (1976) A solution for the best rotation to relate two sets of vectors. Acta Crystallogr A:922\u2013923","journal-title":"Acta Crystallogr"},{"key":"10945_CR28","doi-asserted-by":"publisher","first-page":"827","DOI":"10.1107\/S0567739478001680","volume":"A","author":"W Kabsch","year":"1978","unstructured":"Kabsch W (1978) A discussion of the solution for the best rotation to relate two sets of vectors. Acta Crystallogr A:827\u2013828","journal-title":"Acta Crystallogr"},{"key":"10945_CR29","doi-asserted-by":"publisher","first-page":"509","DOI":"10.1145\/361002.361007","volume":"18","author":"JL Bentley","year":"1975","unstructured":"Bentley JL (1975) Multidimensional binary search trees used for associative searching. Commun ACM 18:509\u2013517","journal-title":"Commun ACM"},{"key":"10945_CR30","doi-asserted-by":"crossref","unstructured":"Greenspan M, Yurick M (2003) Approximate k\u2013d tree search for efficient ICP. In: Proceedings of international conference on 3-D digital imaging and modeling, 3DIM, pp 442\u2013448","DOI":"10.1109\/IM.2003.1240280"},{"key":"10945_CR31","volume":"1529","author":"IM Ghani","year":"2020","unstructured":"Ghani IM, Rahim HA (2020) Weighting temporary change outlier by modified huber function with Monte Carlo simulations. J Phys: Confer Ser 1529:052050","journal-title":"J Phys: Confer Ser"},{"key":"10945_CR32","doi-asserted-by":"publisher","first-page":"26","DOI":"10.1002\/prot.10250","volume":"50","author":"R Br\u00fcschweiler","year":"2003","unstructured":"Br\u00fcschweiler R (2003) Efficient RMSD measures for the comparison of two molecular ensembles. Proteins: Struct, Funct Genet 50:26\u201334","journal-title":"Proteins: Struct, Funct Genet"},{"key":"10945_CR33","doi-asserted-by":"publisher","first-page":"36","DOI":"10.1080\/13504509.2020.1778583","volume":"28","author":"R Ben\u00edtez","year":"2021","unstructured":"Ben\u00edtez R, Liern V (2021) Unweighted TOPSIS: a new multi-criteria tool for sustainability analysis. Int J Sust Dev World 28:36\u201348. https:\/\/doi.org\/10.1080\/13504509.2020.1778583","journal-title":"Int J Sust Dev World"},{"key":"10945_CR34","doi-asserted-by":"publisher","first-page":"D1373","DOI":"10.1093\/nar\/gkac956","volume":"51","author":"S Kim","year":"2023","unstructured":"Kim S et al (2023) Pubchem 2023 update. Nucl Acids Res 51:D1373\u2013D1380","journal-title":"Nucl Acids Res"},{"key":"10945_CR35","doi-asserted-by":"publisher","first-page":"2699","DOI":"10.1021\/cg060327x","volume":"6","author":"S Basavoju","year":"2006","unstructured":"Basavoju S, Bostr\u00f6m D, Velaga SP (2006) Pharmaceutical cocrystal and salts of norfloxacin. Cryst Growth Des 6:2699\u20132708","journal-title":"Cryst Growth Des"},{"key":"10945_CR36","doi-asserted-by":"publisher","first-page":"741","DOI":"10.1107\/S010827019201062X","volume":"49","author":"V Bertolasi","year":"1993","unstructured":"Bertolasi V, Gilli P, Ferretti V, Gilli G (1993) Structure and crystal packing of the antibacterial drug 1-[(5-nitro-2-furanyl)methylene]amino-2,4-imidazolidinedione (nitrofurantoin). Acta Crystallogr C 49:741\u2013744","journal-title":"Acta Crystallogr C"},{"key":"10945_CR37","doi-asserted-by":"publisher","first-page":"4963","DOI":"10.1021\/cg300895c","volume":"12","author":"S Gangavaram","year":"2012","unstructured":"Gangavaram S et al (2012) Polymorphs and cocrystals of nalidixic acid. Cryst Growth Des 12:4963\u20134971","journal-title":"Cryst Growth Des"},{"key":"10945_CR38","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.jmgm.2024.108724","volume":"128","author":"H Camacho-Montes","year":"2024","unstructured":"Camacho-Montes H, Aizpuru AP, Dominguez-Garcia R, Guzman-Pando A, Camarillo-Cisneros J (2024) Copper complex molecules as dye-sensitizers: hybrid MetaGGA and standard + van der Waals functionals. J Mol Graph Model 128:1\u201310. https:\/\/doi.org\/10.1016\/j.jmgm.2024.108724","journal-title":"J Mol Graph Model"}],"container-title":["Molecular Diversity"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-024-10945-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s11030-024-10945-2\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-024-10945-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,10,4]],"date-time":"2024-10-04T00:11:00Z","timestamp":1728000660000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s11030-024-10945-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,8]]},"references-count":38,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2024,8]]}},"alternative-id":["10945"],"URL":"https:\/\/doi.org\/10.1007\/s11030-024-10945-2","relation":{},"ISSN":["1381-1991","1573-501X"],"issn-type":[{"value":"1381-1991","type":"print"},{"value":"1573-501X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,8]]},"assertion":[{"value":"30 May 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"22 July 2024","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"3 August 2024","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 Conflict of interest.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}]}}