{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,29]],"date-time":"2026-03-29T01:19:32Z","timestamp":1774747172314,"version":"3.50.1"},"reference-count":59,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2023,9,14]],"date-time":"2023-09-14T00:00:00Z","timestamp":1694649600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"King Saud University, Riyadh, Saudi Arabia","award":["RSP2023R235"],"award-info":[{"award-number":["RSP2023R235"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>In our current investigation, we employed a B12N12 nanocage to extract paracetamol from water utilizing a DFT approach. We explored three distinct positions of paracetamol concerning its interaction with the B12N12 nanocage, designated as complex-1 (BNP-1), complex-2 (BNP-2), and complex-3 (BNP-3), under both aqueous and gaseous conditions. The optimized bond distances exhibited strong interactions between the nanocage and the paracetamol drug in BNP-1 and BNP-3. Notably, BNP-1 and BNP-3 displayed substantial chemisorption energies, measuring at \u221227.94 and \u221215.31 kcal\/mol in the gas phase and \u221230.69 and \u221215.60 kcal\/mol in the aqueous medium, respectively. In contrast, BNP-2 displayed a physiosorbed nature, indicating weaker interactions with values of \u22126.97 kcal\/mol in the gas phase and \u22124.98 kcal\/mol in the aqueous medium. Our analysis of charge transfer revealed significant charge transfer between the B12N12 nanocage and paracetamol. Additionally, a Quantum Theory of Atoms in Molecules (QTAIM) analysis confirmed that the O\u2500B bond within BNP-1 and BNP-3 exhibited a strong covalent and partial bond, encompassing both covalent and electrostatic interactions. In contrast, the H\u2500N bond within BNP-2 displayed a weaker hydrogen bond. Further investigation through Noncovalent Interaction (NCI) and Reduced Density Gradient (RDG) analyses reinforced the presence of strong interactions in BNP-1 and BNP-3, while indicating weaker interactions in BNP-2. The decrease in the electronic band gap (Eg) demonstrated the potential of B12N12 as a promising adsorbent for paracetamol. Examining thermodynamics, the negative values of \u2206H (enthalpy change) and \u2206G (Gibbs free energy change) pointed out the exothermic and spontaneous nature of the adsorption process. Overall, our study underscores the potential of B12N12 as an effective adsorbent for eliminating paracetamol from wastewater.<\/jats:p>","DOI":"10.3390\/computation11090183","type":"journal-article","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T03:50:10Z","timestamp":1694749810000},"page":"183","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Theoretical Modeling of B12N12 Nanocage for the Effective Removal of Paracetamol from Drinking Water"],"prefix":"10.3390","volume":"11","author":[{"family":"Kainat","sequence":"first","affiliation":[{"name":"Department of Chemistry, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan"}]},{"given":"Sana","family":"Gul","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan"}]},{"given":"Qaisar","family":"Ali","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0936-5025","authenticated-orcid":false,"given":"Momin","family":"Khan","sequence":"additional","affiliation":[{"name":"Heilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials, School of Material Science and Chemical Engineering, Harbin University of Science and Technology, No. 4 Linyuan Road, Harbin 150040, China"}]},{"given":"Munir Ur","family":"Rehman","sequence":"additional","affiliation":[{"name":"Heilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials, School of Material Science and Chemical Engineering, Harbin University of Science and Technology, No. 4 Linyuan Road, Harbin 150040, China"}]},{"given":"Mohammad","family":"Ibrahim","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7569-4287","authenticated-orcid":false,"given":"Abdullah F.","family":"AlAsmari","sequence":"additional","affiliation":[{"name":"Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2382-5892","authenticated-orcid":false,"given":"Fawaz","family":"Alasmari","sequence":"additional","affiliation":[{"name":"Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia"}]},{"given":"Metab","family":"Alharbi","sequence":"additional","affiliation":[{"name":"Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia"}]}],"member":"1968","published-online":{"date-parts":[[2023,9,14]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Babuji, P., Thirumalaisamy, S., Duraisamy, K., and Periyasamy, G. (2023). Human Health Risks due to Exposure to Water Pollution: A Review. Water, 15.","DOI":"10.3390\/w15142532"},{"key":"ref_2","doi-asserted-by":"crossref","unstructured":"Guo, W., Li, P., Du, Q., Zhou, Y., Xu, D., and Zhang, Z. (2023). Hydrogeochemical processes regulating the groundwater geochemistry and human health risk of groundwater in the rural areas of the Wei River Basin, China. Expo. Health, 1\u201316.","DOI":"10.1007\/s12403-023-00555-y"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1007\/s12403-021-00434-4","article-title":"Occurrence and distribution of groundwater fluoride and manganese in the Weining Plain (China) and their probabilistic health risk quantification","volume":"14","author":"Liu","year":"2022","journal-title":"Expo. Health"},{"key":"ref_4","doi-asserted-by":"crossref","unstructured":"Alam, S.M.K., Li, P., and Fida, M. (2023). Groundwater nitrate pollution due to excessive use of N-fertilizers in Rural Areas of Bangladesh: Pollution status, health risk, source contribution, and future impacts. Expo. Health, 1\u201324.","DOI":"10.1007\/s12403-023-00545-0"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"885","DOI":"10.1007\/s12403-022-00464-6","article-title":"Groundwater quality in and around a landfill in northwest China: Characteristic pollutant identification, health risk assessment, and controlling factor analysis","volume":"14","author":"Guo","year":"2022","journal-title":"Expo. Health"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1007\/s12403-018-0278-x","article-title":"Occurrence and health implication of fluoride in groundwater of loess aquifer in the Chinese loess plateau: A case study of Tongchuan, Northwest China","volume":"11","author":"Li","year":"2019","journal-title":"Expo. Health"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1080\/10807039.2018.1553612","article-title":"Spatial groundwater quality and potential health risks due to nitrate ingestion through drinking water: A case study in Yan\u2019an City on the Loess Plateau of northwest China","volume":"25","author":"Li","year":"2019","journal-title":"Hum. Ecol. Risk Assess. Int. J."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1007\/s12665-018-7456-9","article-title":"Human health risk assessment of groundwater nitrogen pollution in Jinghui canal irrigation area of the loess region, northwest China","volume":"77","author":"Zhang","year":"2018","journal-title":"Environ. Earth Sci."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"3510","DOI":"10.1021\/acs.chemrev.8b00299","article-title":"Pharmaceuticals of emerging concern in aquatic systems: Chemistry, occurrence, effects, and removal methods","volume":"119","author":"Patel","year":"2019","journal-title":"Chem. Rev."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"566","DOI":"10.1016\/j.envint.2008.10.007","article-title":"Disposal practices for unwanted residential medications in the United States","volume":"35","author":"Glassmeyer","year":"2009","journal-title":"Environ. Int."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"1336","DOI":"10.1016\/j.chemosphere.2011.05.014","article-title":"Detection of pharmaceutically active compounds in the rivers and tap water of the Madrid Region (Spain) and potential ecotoxicological risk","volume":"84","author":"Alonso","year":"2011","journal-title":"Chemosphere"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"102","DOI":"10.22543\/7674.91.P102110","article-title":"Acetaminophen, a therapeutic or an extremely toxic remedy\u2014A review","volume":"9","author":"Caragea","year":"2022","journal-title":"J. Mind Med. Sci."},{"key":"ref_13","first-page":"57","article-title":"Occurrence and fate of PPCPs wastewater treatment plants in Korea","volume":"35","author":"Kim","year":"2012","journal-title":"Int. Proc. Chem. Biol. Environ. Eng."},{"key":"ref_14","doi-asserted-by":"crossref","unstructured":"Badar, Z., Shanableh, A., El-Keblawy, A., Mosa, K.A., Semerjian, L., Al Mutery, A., Hussain, M.I., Bhattacharjee, S., Tsombou, F.M., and Ayyaril, S.S. (2022). Assessment of uptake, accumulation and degradation of paracetamol in spinach (Spinacia oleracea L.) under controlled laboratory conditions. Plants, 11.","DOI":"10.3390\/plants11131626"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"106674","DOI":"10.1016\/j.envint.2021.106674","article-title":"Pharmaceuticals and environmental risk assessment in municipal wastewater treatment plants and rivers from Peru","volume":"155","year":"2021","journal-title":"Environ. Int."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"3245","DOI":"10.1016\/S0043-1354(98)00099-2","article-title":"Occurrence of drugs in German sewage treatment plants and rivers","volume":"32","author":"Ternes","year":"1998","journal-title":"Water Res."},{"key":"ref_17","unstructured":"Beelen, E.S.E. (2007). Municipal Waste Water Treatment Plant (WWTP) Effluents: A Concise Overview of the Occurrence of Organic Substances, Association of River Waterworks-RIWA."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"326","DOI":"10.1016\/j.envres.2015.02.016","article-title":"Seasonal distribution of pharmaceuticals in marine water and sediment from a mediterranean coastal lagoon (SE Spain)","volume":"138","author":"Gros","year":"2015","journal-title":"Environ. Res."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1016\/j.jhazmat.2015.09.057","article-title":"Possible ecological risk of two pharmaceuticals diclofenac and paracetamol demonstrated on a model plant Lemna minor","volume":"302","author":"Zezulka","year":"2016","journal-title":"J. Hazard. Mater."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"127611","DOI":"10.1016\/j.jhazmat.2021.127611","article-title":"Phytoremediation mechanisms and plant eco-physiological response to microorganic contaminants in integrated vertical-flow constructed wetlands","volume":"424","author":"Zheng","year":"2022","journal-title":"J. Hazard. Mater."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"477","DOI":"10.1016\/j.scitotenv.2018.04.297","article-title":"Uptake of pharmaceuticals by plants grown under hydroponic conditions and natural occurring plant species: A review","volume":"636","author":"Madikizela","year":"2018","journal-title":"Sci. Total Environ."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"11571","DOI":"10.1021\/ie501210j","article-title":"Pharmaceutical industry wastewater: Review of the technologies for water treatment and reuse","volume":"53","author":"Gadipelly","year":"2014","journal-title":"Ind. Eng. Chem. Res."},{"key":"ref_23","doi-asserted-by":"crossref","unstructured":"Polak, D., Zieli\u0144ska, I., Szwast, M., Kogut, I., and Ma\u0142olepszy, A. (2021). Modification of ceramic membranes with carbon compounds for pharmaceutical substances removal from water in a filtration\u2014Adsorption system. Membranes, 11.","DOI":"10.3390\/membranes11070481"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"3103","DOI":"10.1021\/acs.iecr.7b05137","article-title":"Adsorption of pharmaceuticals from water and wastewater using nonconventional low-cost materials: A review","volume":"57","author":"Oliveira","year":"2018","journal-title":"Ind. Eng. Chem. Res."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"4497","DOI":"10.1039\/D1MA00354B","article-title":"Recent advances on the removal of dyes from wastewater using various adsorbents: A critical review","volume":"2","author":"Dutta","year":"2021","journal-title":"Mater. Adv."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1016\/j.chemosphere.2016.03.083","article-title":"Adsorptive removal of antibiotics from aqueous solution using carbon materials","volume":"153","author":"Yu","year":"2016","journal-title":"Chemosphere"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"415","DOI":"10.1016\/j.jiec.2016.12.014","article-title":"Fabrication of chemically modified graphene oxide\/nano hydroxyapatite composite for adsorption and subsequent photocatalytic degradation of aureomycine hydrochloride","volume":"47","author":"Anirudhan","year":"2017","journal-title":"J. Ind. Eng. Chem."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"139903","DOI":"10.1016\/j.scitotenv.2020.139903","article-title":"Nanoadsorbents for water and wastewater remediation","volume":"739","year":"2020","journal-title":"Sci. Total Environ."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"557","DOI":"10.1007\/s10311-020-01084-9","article-title":"Environmental applications of carbon-based materials: A review","volume":"19","author":"Gopinath","year":"2021","journal-title":"Environ. Chem. Lett."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"675862","DOI":"10.1155\/2015\/675862","article-title":"Enhanced adsorption and removal of ciprofloxacin on regenerable long TiO2 nanotube\/graphene oxide hydrogel adsorbents","volume":"2015","author":"Zhuang","year":"2015","journal-title":"J. Nanomater."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1016\/j.cej.2017.03.016","article-title":"Cu (II)-influenced adsorption of ciprofloxacin from aqueous solutions by magnetic graphene oxide\/nitrilotriacetic acid nanocomposite: Competition and enhancement mechanisms","volume":"319","author":"Li","year":"2017","journal-title":"Chem. Eng. J."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"2604","DOI":"10.1021\/ie303036e","article-title":"Facile low temperature hydrothermal synthesis of magnetic mesoporous carbon nanocomposite for adsorption removal of ciprofloxacin antibiotics","volume":"52","author":"Shi","year":"2013","journal-title":"Ind. Eng. Chem. Res."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"105298","DOI":"10.1016\/j.envint.2019.105298","article-title":"Advances in the application, toxicity and degradation of carbon nanomaterials in environment: A review","volume":"134","author":"Peng","year":"2020","journal-title":"Environ. Int."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1186\/s11671-018-2589-z","article-title":"The toxic truth about carbon nanotubes in water purification: A perspective view","volume":"13","author":"Das","year":"2018","journal-title":"Nanoscale Res. Lett."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"504","DOI":"10.1016\/j.apsusc.2017.10.154","article-title":"Interaction between new anti-cancer drug syndros and CNT (6, 6-6) nanotube for medical applications: Geometry optimization, molecular structure, spectroscopic (NMR, UV\/Vis, excited state), FMO, MEP and HOMO-LUMO investigation","volume":"434","author":"Sheikhi","year":"2018","journal-title":"Appl. Surf. Sci."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"479","DOI":"10.1016\/j.molstruc.2018.01.005","article-title":"Adsorption properties of the molecule resveratrol on CNT (8, 0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV\/Vis, excited state), FMO, MEP and HOMO-LUMO investigations","volume":"1160","author":"Sheikhi","year":"2018","journal-title":"J. Mol. Struct."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1007\/s10876-018-1460-9","article-title":"Adsorption properties of the new anti-cancer drug alectinib on CNT (6, 6-6) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV\/Vis, excited state), FMO, MEP and HOMO--LUMO investigations","volume":"30","author":"Sheikhi","year":"2019","journal-title":"J. Clust. Sci."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1186\/s40580-018-0149-y","article-title":"Boron nitride nanotubes: Synthesis and applications","volume":"5","author":"Kim","year":"2018","journal-title":"Nano Converg."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"343","DOI":"10.1016\/j.cej.2017.09.163","article-title":"Boron nitride-based materials for the removal of pollutants from aqueous solutions: A review","volume":"333","author":"Yu","year":"2018","journal-title":"Chem. Eng. J."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"532","DOI":"10.1016\/j.physleta.2018.11.024","article-title":"Adsorption of CO gas molecules on zigzag BN\/AlN nanoribbons for nano sensor applications","volume":"383","author":"Yogi","year":"2019","journal-title":"Phys. Lett. A"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"101982","DOI":"10.1016\/j.surfin.2022.101982","article-title":"Theoretical insight of ciprofloxacin removal from water using boron nitride (B12N12) nanocage","volume":"31","author":"Ali","year":"2022","journal-title":"Surf. Interfaces"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"585","DOI":"10.1007\/s10450-018-9965-y","article-title":"Theoretical study on pure and doped B12 N12 fullerenes as thiophene sensor","volume":"24","author":"Soltani","year":"2018","journal-title":"Adsorption"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"316","DOI":"10.1002\/hc.21342","article-title":"Study on the surface interaction of Furan with X12Y12 (X = B, Al, and Y = N, P) semiconductors: DFT calculations","volume":"27","author":"Rad","year":"2016","journal-title":"Heteroat. Chem."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1088\/1674-0068\/25\/01\/60-64","article-title":"B12N12 nano-cage as potential sensor for NO2 detection","volume":"25","author":"Beheshtian","year":"2012","journal-title":"Chin. J. Chem. Phys."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1007\/s11224-016-0858-y","article-title":"A DFT study on electronic and optical properties of aspirin-functionalized B 12 N 12 fullerene-like nanocluster","volume":"28","author":"Vessally","year":"2017","journal-title":"Struct. Chem."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"1626506","DOI":"10.1080\/00268976.2019.1626506","article-title":"Interaction of different types of nanocages (Al12N12, Al12P12, B12N12, Be12O12, Mg12O12, Si12C12 and C24) with HCN and ClCN: DFT, TD-DFT, QTAIM, and NBO calculations","volume":"118","author":"Farrokhpour","year":"2020","journal-title":"Mol. Phys."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"109399","DOI":"10.1016\/j.jpcs.2020.109399","article-title":"A DFT study on the effect of the external electric field on ammonia interaction with boron nitride nano-cage","volume":"141","author":"Badran","year":"2020","journal-title":"J. Phys. Chem. Solids"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"3143","DOI":"10.1080\/00268976.2016.1220646","article-title":"Study on the electronic structure of Al12N12 and Al12P12 fullerene-like nano-clusters upon adsorption of CH3F and CH3Cl","volume":"114","author":"Rad","year":"2016","journal-title":"Mol. Phys."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"635","DOI":"10.1016\/j.stam.2004.03.017","article-title":"Formation and atomic structure of B12N12 nanocage clusters studied by mass spectrometry and cluster calculation","volume":"5","author":"Oku","year":"2004","journal-title":"Sci. Technol. Adv. Mater."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1186\/1758-2946-4-17","article-title":"Avogadro: An advanced semantic chemical editor, visualization, and analysis platform","volume":"4","author":"Hanwell","year":"2012","journal-title":"J. Cheminformatics"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"2313","DOI":"10.1002\/jcc.21815","article-title":"Acceleration of the GAMESS-UK electronic structure package on graphical processing units","volume":"32","author":"Wilkinson","year":"2011","journal-title":"J. Comput. Chem."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"7615","DOI":"10.1021\/jp501237c","article-title":"DFT-D3 study of some molecular crystals","volume":"118","author":"Moellmann","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"121552","DOI":"10.1016\/j.molliq.2023.121552","article-title":"Intermolecular interactions in ethanol solution of OABA: Raman, FTIR, DFT, M062X, MEP, NBO, FMO, AIM, NCI, RDG analysis","volume":"377","author":"Jumabaev","year":"2023","journal-title":"J. Mol. Liq."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref_56","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Petersson, G.A., and Nakatsuji, H. (Gaussian, 2016). Gaussian, 16."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"e26901","DOI":"10.1002\/qua.26901","article-title":"Prediction of the interaction strength of an urea-based probe toward ions in water by means of Density Functional Theory\/Polarizable Continuum Model calculations","volume":"122","author":"Benda","year":"2022","journal-title":"Int. J. Quantum Chem."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1021\/ct700248k","article-title":"Performance of B3LYP density functional methods for a large set of organic molecules","volume":"4","author":"Jorgensen","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"1250g2","DOI":"10.1088\/2053-1591\/ab672a","article-title":"Theoretical investigation of thioguanine isomers anticancer drug adsorption treatment on B12N12 nanocage","volume":"6","author":"Noormohammadbeigi","year":"2020","journal-title":"Mater. Res. Express"}],"container-title":["Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-3197\/11\/9\/183\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T20:51:06Z","timestamp":1760129466000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-3197\/11\/9\/183"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,9,14]]},"references-count":59,"journal-issue":{"issue":"9","published-online":{"date-parts":[[2023,9]]}},"alternative-id":["computation11090183"],"URL":"https:\/\/doi.org\/10.3390\/computation11090183","relation":{},"ISSN":["2079-3197"],"issn-type":[{"value":"2079-3197","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,9,14]]}}}