{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T09:04:12Z","timestamp":1789722252135,"version":"4.0.1"},"reference-count":58,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2026,8,24]],"date-time":"2026-08-24T00:00:00Z","timestamp":1787529600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,8,24]],"date-time":"2026-08-24T00:00:00Z","timestamp":1787529600000},"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":[[2026,9]]},"DOI":"10.1007\/s00894-026-06888-0","type":"journal-article","created":{"date-parts":[[2026,8,24]],"date-time":"2026-08-24T06:30:15Z","timestamp":1787553015000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["A novel \u201cturn-on\u201d fluorescence probe for chromium(III) sensing: experimental validation and theoretical insights"],"prefix":"10.1007","volume":"32","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-2948-4371","authenticated-orcid":false,"given":"Sreedev G.","family":"Nair","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-2691-5355","authenticated-orcid":false,"given":"Harikrishna","family":"Nair","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0781-8978","authenticated-orcid":false,"given":"J. K.","family":"Kiran Kumar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Brahma","family":"Teja","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"P. Shiva","family":"Kumar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7327-684X","authenticated-orcid":false,"given":"C. N.","family":"Sundaresan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4747-5567","authenticated-orcid":false,"given":"A.","family":"Sunil","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,8,24]]},"reference":[{"key":"6888_CR1","doi-asserted-by":"publisher","first-page":"439","DOI":"10.1191\/096032701682693062","volume":"20","author":"AD Dayan","year":"2001","unstructured":"Dayan AD, Paine AJ (2001) Mechanisms of chromium toxicity, carcinogenicity and allergenicity: review of the literature from 1985 to 2000. Hum Exp Toxicol 20:439\u2013451. https:\/\/doi.org\/10.1191\/096032701682693062","journal-title":"Hum Exp Toxicol"},{"key":"6888_CR2","doi-asserted-by":"publisher","first-page":"1","DOI":"10.3923\/pjn.2003.1.12","volume":"2","author":"A Khan","year":"2002","unstructured":"Khan A, Safdar M (2002) Role of diet, nutrients, spices and natural products in diabetes mellitus. Pak J Nutr 2:1\u201312. https:\/\/doi.org\/10.3923\/pjn.2003.1.12","journal-title":"Pak J Nutr"},{"key":"6888_CR3","doi-asserted-by":"publisher","first-page":"173","DOI":"10.1080\/10408440701845401","volume":"38","author":"DA Eastmond","year":"2008","unstructured":"Eastmond DA, Macgregor JT, Slesinski RS (2008) Trivalent chromium: assessing the genotoxic risk of an essential trace element and widely used human and animal nutritional supplement. Crit Rev Toxicol 38:173\u2013190. https:\/\/doi.org\/10.1080\/10408440701845401","journal-title":"Crit Rev Toxicol"},{"key":"6888_CR4","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1016\/s1383-5718(98)00145-4","volume":"420","author":"S Knasm\u00fcller","year":"1998","unstructured":"Knasm\u00fcller S, Gottmann E, Steinkellner H, Fomin A, Pickl C, Paschke A et al (1998) Detection of genotoxic effects of heavy metal contaminated soils with plant bioassays. Mutat Res 420:37\u201348. https:\/\/doi.org\/10.1016\/s1383-5718(98)00145-4","journal-title":"Mutat Res"},{"key":"6888_CR5","doi-asserted-by":"publisher","first-page":"570","DOI":"10.1161\/01.cir.35.3.570","volume":"35","author":"HA Schroeder","year":"1967","unstructured":"Schroeder HA (1967) Cadmium, chromium, and cardiovascular disease. Circulation 35:570\u2013582. https:\/\/doi.org\/10.1161\/01.cir.35.3.570","journal-title":"Circulation"},{"key":"6888_CR6","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1016\/j.tox.2011.03.001","volume":"283","author":"K Jomova","year":"2011","unstructured":"Jomova K, Valko M (2011) Advances in metal-induced oxidative stress and human disease. Toxicology 283:65\u201387. https:\/\/doi.org\/10.1016\/j.tox.2011.03.001","journal-title":"Toxicology"},{"key":"6888_CR7","volume-title":"Prescription for nutritional healing: a practical A-to-Z reference to drug-free remedies using vitamins, minerals, herbs and food supplements","author":"PA Balch","year":"2006","unstructured":"Balch PA (2006) Prescription for nutritional healing: a practical A-to-Z reference to drug-free remedies using vitamins, minerals, herbs and food supplements. Penguin, New York"},{"key":"6888_CR8","doi-asserted-by":"publisher","first-page":"548","DOI":"10.1080\/07315724.1998.10718802","volume":"17","author":"RA Anderson","year":"1998","unstructured":"Anderson RA (1998) Chromium, glucose intolerance and diabetes. J Am Coll Nutr 17:548\u2013555. https:\/\/doi.org\/10.1080\/07315724.1998.10718802","journal-title":"J Am Coll Nutr"},{"key":"6888_CR9","doi-asserted-by":"publisher","first-page":"626","DOI":"10.1093\/jn\/123.4.626","volume":"123","author":"W Mertz","year":"1993","unstructured":"Mertz W (1993) Chromium in human nutrition: a review. J Nutr 123:626\u2013633. https:\/\/doi.org\/10.1093\/jn\/123.4.626","journal-title":"J Nutr"},{"key":"6888_CR10","doi-asserted-by":"publisher","first-page":"3787","DOI":"10.1039\/b920480f","volume":"39","author":"JB Vincent","year":"2010","unstructured":"Vincent JB (2010) Chromium: celebrating 50 years as an essential element? Dalton Trans 39:3787. https:\/\/doi.org\/10.1039\/b920480f","journal-title":"Dalton Trans"},{"key":"6888_CR11","doi-asserted-by":"publisher","first-page":"291","DOI":"10.1089\/acm.2009.0286","volume":"16","author":"Y Yazaki","year":"2010","unstructured":"Yazaki Y, Faridi Z, Ma Y, Ali A, Northrup V, Njike VY et al (2010) A pilot study of chromium picolinate for weight loss. J Altern Complement Med 16:291\u2013299. https:\/\/doi.org\/10.1089\/acm.2009.0286","journal-title":"J Altern Complement Med"},{"key":"6888_CR12","volume-title":"The nutritional biochemistry of chromium (III)","year":"2011","unstructured":"Vincent J (ed) (2011) The nutritional biochemistry of chromium (III). Elsevier, Amsterdam"},{"key":"6888_CR13","unstructured":"Naghavi M, Yen AA, Naghavi MM, Naghavi MF, Splering SM (2012) U.S. Patent Application 13\/346,792"},{"key":"6888_CR14","unstructured":"Onakpoya I, Ernst E (2012) 8 dietary supplements for weight loss. In: Diet, brain, behavior: practical implications. CRC Press, Boca Raton, p 153"},{"key":"6888_CR15","doi-asserted-by":"publisher","first-page":"179","DOI":"10.1016\/0168-8227(95)01097-w","volume":"28","author":"BE Wilson","year":"1995","unstructured":"Wilson BE, Gondy A (1995) Effects of chromium supplementation on fasting insulin levels and lipid parameters in healthy, non-obese young subjects. Diabetes Res Clin Pract 28:179\u2013184. https:\/\/doi.org\/10.1016\/0168-8227(95)01097-w","journal-title":"Diabetes Res Clin Pract"},{"key":"6888_CR16","doi-asserted-by":"publisher","first-page":"2994","DOI":"10.1080\/03067319.2022.2076224","volume":"104","author":"N Dawra","year":"2022","unstructured":"Dawra N, Dabas N (2022) Advances in spectrophotometric determination of chromium(III) and chromium(VI) in water: a review. Int J Environ Anal Chem 104:2994\u20133015. https:\/\/doi.org\/10.1080\/03067319.2022.2076224","journal-title":"Int J Environ Anal Chem"},{"key":"6888_CR17","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/s40543-015-0044-7","volume":"6","author":"S Adurty","year":"2015","unstructured":"Adurty S, Sabbu JR (2015) Novel catalytic fluorescence method for speciative determination of chromium in environmental samples. J Anal Sci Technol 6:1. https:\/\/doi.org\/10.1186\/s40543-015-0044-7","journal-title":"J Anal Sci Technol"},{"key":"6888_CR18","doi-asserted-by":"publisher","first-page":"159","DOI":"10.1134\/s1061934815020185","volume":"70","author":"A Sunil","year":"2015","unstructured":"Sunil A, Rao SJ (2015) Photometric and fluorimetric determination of chromium(VI) using metal-oxo mediated reaction of 1-(2-hydroxyphenyl)thiourea in micellar medium. J Anal Chem 70:159\u2013165. https:\/\/doi.org\/10.1134\/s1061934815020185","journal-title":"J Anal Chem"},{"key":"6888_CR19","doi-asserted-by":"publisher","DOI":"10.1016\/j.cinorg.2024.100081","volume":"4","author":"A Sunil","year":"2024","unstructured":"Sunil A, Chettri AD, Rao SJ (2024) Catalytic auto-oxidation of o-hydroxyphenylthiourea by iridium(III): a photometric sensing platform for iridium. Chem Inorg Mater 4:100081. https:\/\/doi.org\/10.1016\/j.cinorg.2024.100081","journal-title":"Chem Inorg Mater"},{"key":"6888_CR20","doi-asserted-by":"publisher","first-page":"229","DOI":"10.1007\/s10311-013-0407-5","volume":"11","author":"HP Singh","year":"2013","unstructured":"Singh HP, Mahajan P, Kaur S, Batish DR, Kohli RK (2013) Chromium toxicity and tolerance in plants. Environ Chem Lett 11:229\u2013254. https:\/\/doi.org\/10.1007\/s10311-013-0407-5","journal-title":"Environ Chem Lett"},{"issue":"18","key":"6888_CR21","doi-asserted-by":"publisher","first-page":"10974","DOI":"10.1021\/acs.analchem.8b02570","volume":"90","author":"SK Dwivedi","year":"2018","unstructured":"Dwivedi SK, Gupta RC, Srivastava P, Singh P, Koch B, Maiti B, Misra A (2018) Dual fluorophore containing efficient photoinduced electron transfer based molecular probe for selective detection of Cr3+ and PO43\u2212 ions through fluorescence \u201cturn\u2013on\u2013off\u201d response in partial aqueous and biological medium: live cell imaging and logic application. Anal Chem 90(18):10974\u201310981. https:\/\/doi.org\/10.1021\/acs.analchem.8b02570","journal-title":"Anal Chem"},{"key":"6888_CR22","doi-asserted-by":"publisher","first-page":"460","DOI":"10.1016\/j.saa.2013.07.069","volume":"116","author":"M Zhao","year":"2013","unstructured":"Zhao M, Ma L, Zhang M, Cao W, Yang L, Ma L (2013) Glutamine-containing \u201cturn-on\u201d fluorescence sensor for the highly sensitive and selective detection of chromium (III) ion in water. Spectrochim Acta A Mol Biomol Spectrosc 116:460\u2013465. https:\/\/doi.org\/10.1016\/j.saa.2013.07.069","journal-title":"Spectrochim Acta A Mol Biomol Spectrosc"},{"key":"6888_CR23","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1016\/j.aca.2010.03.035","volume":"665","author":"Y Wan","year":"2010","unstructured":"Wan Y, Guo Q, Wang X, Xia A (2010) Photophysical properties of rhodamine isomers: a two-photon excited fluorescent sensor for trivalent chromium cation (Cr3+). Anal Chim Acta 665:215\u2013220. https:\/\/doi.org\/10.1016\/j.aca.2010.03.035","journal-title":"Anal Chim Acta"},{"key":"6888_CR24","doi-asserted-by":"publisher","first-page":"423","DOI":"10.1016\/j.dyepig.2012.02.005","volume":"94","author":"JY Jung","year":"2012","unstructured":"Jung JY, Han SJ, Chun J, Lee C, Yoon J (2012) New thiazolothiazole derivatives as fluorescent chemosensors for Cr3+ and Al3+. Dyes Pigm 94:423\u2013426. https:\/\/doi.org\/10.1016\/j.dyepig.2012.02.005","journal-title":"Dyes Pigm"},{"key":"6888_CR25","doi-asserted-by":"publisher","first-page":"13103","DOI":"10.1021\/ic3009267","volume":"51","author":"J Wang","year":"2012","unstructured":"Wang J, Qi Q, Zhang L, Li S (2012) Turn-On luminescent sensing of metal cations via quencher displacement: rational design of a highly selective chemosensor for Chromium(III). Inorg Chem 51:13103\u201313107. https:\/\/doi.org\/10.1021\/ic3009267","journal-title":"Inorg Chem"},{"key":"6888_CR26","doi-asserted-by":"publisher","first-page":"274","DOI":"10.1016\/j.jhazmat.2011.01.110","volume":"188","author":"D Karak","year":"2011","unstructured":"Karak D, Banerjee A, Sahana A, Guha S, Lohar S, Adhikari SS et al (2011) 9-Acridone-4-carboxylic acid as an efficient Cr(III) fluorescent sensor: trace level detection, estimation and speciation studies. J Hazard Mater 188:274\u2013280. https:\/\/doi.org\/10.1016\/j.jhazmat.2011.01.110","journal-title":"J Hazard Mater"},{"key":"6888_CR27","doi-asserted-by":"publisher","first-page":"1091","DOI":"10.1016\/j.tet.2010.12.026","volume":"67","author":"X Hu","year":"2010","unstructured":"Hu X, Zhang X, He G, He C, Duan C (2010) A FRET approach for luminescence sensing Cr3+ in aqueous solution and living cells through functionalizing glutathione and glucose moieties. Tetrahedron 67:1091\u20131095. https:\/\/doi.org\/10.1016\/j.tet.2010.12.026","journal-title":"Tetrahedron"},{"key":"6888_CR28","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1016\/j.talanta.2011.12.014","volume":"91","author":"S Guha","year":"2012","unstructured":"Guha S, Lohar S, Banerjee A, Sahana A, Hauli I, Mukherjee SK et al (2012) Thiophene anchored coumarin derivative as a turn-on fluorescent probe for Cr3+: cell imaging and speciation studies. Talanta 91:18\u201325. https:\/\/doi.org\/10.1016\/j.talanta.2011.12.014","journal-title":"Talanta"},{"key":"6888_CR29","doi-asserted-by":"publisher","first-page":"48","DOI":"10.1016\/j.inoche.2013.04.017","volume":"33","author":"YJ Jang","year":"2013","unstructured":"Jang YJ, Yeon YH, Yang HY, Noh JY, Hwang IH, Kim C (2013) A colorimetric and fluorescent chemosensor for selective detection of Cr3+ and Al3+. Inorg Chem Commun 33:48\u201351. https:\/\/doi.org\/10.1016\/j.inoche.2013.04.017","journal-title":"Inorg Chem Commun"},{"key":"6888_CR30","doi-asserted-by":"publisher","first-page":"782","DOI":"10.1016\/j.snb.2013.01.095","volume":"181","author":"L Ma","year":"2013","unstructured":"Ma L, Cao W, Liu J, Zhang M, Yang L (2013) Chromium (III) ion-selective \u201cturn-on\u201d and ratiometric probe based on the asparagine bearing dansyl group in aqueous solutions. Sens Actuators B Chem 181:782\u2013786. https:\/\/doi.org\/10.1016\/j.snb.2013.01.095","journal-title":"Sens Actuators B Chem"},{"key":"6888_CR31","doi-asserted-by":"publisher","first-page":"139","DOI":"10.1007\/s10847-010-9759-7","volume":"68","author":"X Zheng","year":"2010","unstructured":"Zheng X, Zhang W, Mu L, Zeng X, Xue S, Tao Z et al (2010) A novel rhodamine-based thiacalix[4]arene fluorescent sensor for Fe3+ and Cr3+. J Incl Phenom Macrocycl Chem 68:139\u2013146. https:\/\/doi.org\/10.1007\/s10847-010-9759-7","journal-title":"J Incl Phenom Macrocycl Chem"},{"key":"6888_CR32","doi-asserted-by":"publisher","first-page":"2526","DOI":"10.1039\/c2ta01072k","volume":"1","author":"LQ Xu","year":"2013","unstructured":"Xu LQ, Neoh K, Kang E, Fu GD (2013) Rhodamine derivative-modified filter papers for colorimetric and fluorescent detection of Hg2+ in aqueous media. J Mater Chem A 1:2526. https:\/\/doi.org\/10.1039\/c2ta01072k","journal-title":"J Mater Chem A"},{"key":"6888_CR33","doi-asserted-by":"publisher","first-page":"2521","DOI":"10.1016\/j.jlumin.2011.06.011","volume":"131","author":"Y Lei","year":"2011","unstructured":"Lei Y, Su Y, Huo J (2011) Photophysical property of rhodamine-cored poly(amidoamine) dendrimers: simultaneous effect of spirolactam ring-opening and PET process on sensing trivalent chromium ion. J Lumin 131:2521\u20132527. https:\/\/doi.org\/10.1016\/j.jlumin.2011.06.011","journal-title":"J Lumin"},{"key":"6888_CR34","doi-asserted-by":"publisher","first-page":"5549","DOI":"10.1039\/c3ay41003j","volume":"5","author":"J Zhang","year":"2013","unstructured":"Zhang J, Zhang L, Wei Y, Chao J, Wang S, Shuang S et al (2013) A selective carbazole-based fluorescent probe for chromium(iii). Anal Methods 5:5549. https:\/\/doi.org\/10.1039\/c3ay41003j","journal-title":"Anal Methods"},{"key":"6888_CR35","volume-title":"Vogel\u2019s textbook of quantitative chemical analysis","author":"AI Vogel","year":"1989","unstructured":"Vogel AI, Jeffery G (1989) Vogel\u2019s textbook of quantitative chemical analysis. Longman Scientific & Technical, Harlow"},{"key":"6888_CR36","doi-asserted-by":"publisher","first-page":"105","DOI":"10.1023\/a:1007132408648","volume":"26","author":"N Dharmaraj","year":"2001","unstructured":"Dharmaraj N, Viswanathamurthi P, Natarajan K (2001) Ruthenium(II) complexes containing bidentate azo bases and their antifungal activity. Transition Met Chem 26:105\u2013109. https:\/\/doi.org\/10.1023\/a:1007132408648","journal-title":"Transition Met Chem"},{"issue":"2","key":"6888_CR37","doi-asserted-by":"publisher","first-page":"157","DOI":"10.1021\/ar700111a","volume":"41","author":"Y Zhao","year":"2008","unstructured":"Zhao Y, Truhlar DG (2008) Density functionals with broad applicability in chemistry. Acc Chem Res 41(2):157\u2013167. https:\/\/doi.org\/10.1021\/ar700111a","journal-title":"Acc Chem Res"},{"issue":"1","key":"6888_CR38","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Y Zhao","year":"2008","unstructured":"Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Acc 120(1):215\u2013241. https:\/\/doi.org\/10.1007\/s00214-007-0310-x","journal-title":"Theor Chem Acc"},{"key":"6888_CR39","doi-asserted-by":"publisher","DOI":"10.1093\/mtomcs\/mfac082","volume":"14","author":"N Kircheva","year":"2022","unstructured":"Kircheva N, Toshev N, Dudev T (2022) Holo-chromodulin: competition between the native Cr3+ and other biogenic cations (Fe3+, Fe2+, Mg2+, and Zn2+) for the binding sites. Metallomics 14:mfac082. https:\/\/doi.org\/10.1093\/mtomcs\/mfac082","journal-title":"Metallomics"},{"key":"6888_CR40","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, et al (2016) Gaussian 16, Revision C.01. Gaussian Inc, Wallingford"},{"key":"6888_CR41","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"T Lu","year":"2011","unstructured":"Lu T, Chen F (2011) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580\u2013592. https:\/\/doi.org\/10.1002\/jcc.22885","journal-title":"J Comput Chem"},{"key":"6888_CR42","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"W Humphrey","year":"1996","unstructured":"Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14:33\u201328. https:\/\/doi.org\/10.1016\/0263-7855(96)00018-5","journal-title":"J Mol Graph"},{"key":"6888_CR43","doi-asserted-by":"publisher","first-page":"3938","DOI":"10.1021\/acs.jpca.6b01235","volume":"120","author":"T Rajsk\u00fd","year":"2016","unstructured":"Rajsk\u00fd T, Urban M (2016) Aun (n = 1,11) clusters interacting with lone-pair ligands. J Phys Chem A 120:3938\u20133949. https:\/\/doi.org\/10.1021\/acs.jpca.6b01235","journal-title":"J Phys Chem A"},{"key":"6888_CR44","doi-asserted-by":"publisher","first-page":"13345","DOI":"10.1021\/jp406624p","volume":"117","author":"H Lee","year":"2013","unstructured":"Lee H, Hancock RD, Lee HS (2013) Role of fluorophore-metal interaction in photoinduced electron transfer (PET) sensors: time-dependent density functional theory (TDDFT) study. J Phys Chem A 117:13345\u201313355. https:\/\/doi.org\/10.1021\/jp406624p","journal-title":"J Phys Chem A"},{"key":"6888_CR45","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/s0010-8545(00)00246-0","volume":"205","author":"B Valeur","year":"2000","unstructured":"Valeur B (2000) Design principles of fluorescent molecular sensors for cation recognition. Coord Chem Rev 205:3\u201340. https:\/\/doi.org\/10.1016\/s0010-8545(00)00246-0","journal-title":"Coord Chem Rev"},{"key":"6888_CR46","doi-asserted-by":"publisher","first-page":"353","DOI":"10.1021\/cr980404y","volume":"100","author":"S Niu","year":"2000","unstructured":"Niu S, Hall MB (2000) Theoretical studies on reactions of transition-metal complexes. Chem Rev 100:353\u2013406. https:\/\/doi.org\/10.1021\/cr980404y","journal-title":"Chem Rev"},{"key":"6888_CR47","doi-asserted-by":"publisher","DOI":"10.1016\/j.rechem.2024.101881","volume":"12","author":"A Sunil","year":"2024","unstructured":"Sunil A, Kumar JK (2024) Catalytic effect of the in-situ rhodium(III) complexes in surfactant medium on the auto-oxidation of 1,2-hydroxyphenylthiourea: a theoretical and experimental study for rhodium(III) sensing. Results Chem 12:101881. https:\/\/doi.org\/10.1016\/j.rechem.2024.101881","journal-title":"Results Chem"},{"key":"6888_CR48","doi-asserted-by":"publisher","first-page":"134","DOI":"10.1007\/s00214-002-0363-9","volume":"108","author":"P Politzer","year":"2002","unstructured":"Politzer P, Murray JS (2002) The fundamental nature and role of the electrostatic potential in atoms and molecules. Theor Chem Acc 108:134\u2013142. https:\/\/doi.org\/10.1007\/s00214-002-0363-9","journal-title":"Theor Chem Acc"},{"key":"6888_CR49","doi-asserted-by":"publisher","first-page":"250","DOI":"10.1021\/ar00029a004","volume":"26","author":"RG Pearson","year":"1993","unstructured":"Pearson RG (1993) The principle of maximum hardness. Acc Chem Res 26:250\u2013255. https:\/\/doi.org\/10.1021\/ar00029a004","journal-title":"Acc Chem Res"},{"key":"6888_CR50","doi-asserted-by":"publisher","first-page":"747","DOI":"10.1126\/science.218.4574.747","volume":"218","author":"K Fukui","year":"1982","unstructured":"Fukui K (1982) Role of frontier orbitals in chemical reactions. Science 218:747\u2013754. https:\/\/doi.org\/10.1126\/science.218.4574.747","journal-title":"Science"},{"issue":"10","key":"6888_CR51","doi-asserted-by":"publisher","first-page":"7185","DOI":"10.1021\/acsomega.7b01039","volume":"2","author":"H Xu","year":"2017","unstructured":"Xu H, Xu DC, Wang Y (2017) Natural indices for the chemical hardness\/softness of metal cations and ligands. ACS Omega 2(10):7185\u20137193. https:\/\/doi.org\/10.1021\/acsomega.7b01039","journal-title":"ACS Omega"},{"key":"6888_CR52","doi-asserted-by":"publisher","first-page":"1922","DOI":"10.1021\/ja983494x","volume":"121","author":"RG Parr","year":"1999","unstructured":"Parr RG, Szentp\u00e1ly LV, Liu S (1999) Electrophilicity index. J Am Chem Soc 121:1922\u20131924. https:\/\/doi.org\/10.1021\/ja983494x","journal-title":"J Am Chem Soc"},{"issue":"26","key":"6888_CR53","doi-asserted-by":"publisher","first-page":"12635","DOI":"10.1039\/d6sc02765b","volume":"17","author":"X Wu","year":"2026","unstructured":"Wu X, Jiang J (2026) Interrogating the synthetic likelihood of metal\u2013organic frameworks: a digital discovery perspective. Chem Sci 17(26):12635\u201312646. https:\/\/doi.org\/10.1039\/d6sc02765b","journal-title":"Chem Sci"},{"key":"6888_CR54","volume-title":"Introduction to computational chemistry","author":"F Jensen","year":"2017","unstructured":"Jensen F (2017) Introduction to computational chemistry. John Wiley & Sons, Hoboken"},{"key":"6888_CR55","doi-asserted-by":"publisher","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"S Boys","year":"1970","unstructured":"Boys S, Bernardi F (1970) The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol Phys 19:553\u2013566. https:\/\/doi.org\/10.1080\/00268977000101561","journal-title":"Mol Phys"},{"key":"6888_CR56","doi-asserted-by":"publisher","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"J Tomasi","year":"2005","unstructured":"Tomasi J, Mennucci B, Cammi R (2005) Quantum mechanical continuum solvation models. Chem Rev 105:2999\u20133094. https:\/\/doi.org\/10.1021\/cr9904009","journal-title":"Chem Rev"},{"key":"6888_CR57","doi-asserted-by":"publisher","first-page":"625","DOI":"10.1021\/ct100641a","volume":"7","author":"J Contreras-Garc\u00eda","year":"2011","unstructured":"Contreras-Garc\u00eda J, Johnson ER, Keinan S, Chaudret R, Piquemal J, Beratan DN et al (2011) NCIPLOT: a program for plotting noncovalent interaction regions. J Chem Theory Comput 7:625\u2013632. https:\/\/doi.org\/10.1021\/ct100641a","journal-title":"J Chem Theory Comput"},{"key":"6888_CR58","doi-asserted-by":"publisher","first-page":"6498","DOI":"10.1021\/ja100936w","volume":"132","author":"ER Johnson","year":"2010","unstructured":"Johnson ER, Keinan S, Mori-S\u00e1nchez P, Contreras-Garc\u00eda 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"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06888-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-06888-0","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06888-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T08:52:41Z","timestamp":1789721561000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-026-06888-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,24]]},"references-count":58,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2026,9]]}},"alternative-id":["6888"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-06888-0","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,24]]},"assertion":[{"value":"12 May 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"4 August 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"24 August 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Competing interests","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"327"}}