{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,30]],"date-time":"2026-01-30T05:17:59Z","timestamp":1769750279191,"version":"3.49.0"},"reference-count":52,"publisher":"Springer Science and Business Media LLC","issue":"11","license":[{"start":{"date-parts":[[2013,11,1]],"date-time":"2013-11-01T00:00:00Z","timestamp":1383264000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2013,11]]},"DOI":"10.1007\/s10822-013-9692-0","type":"journal-article","created":{"date-parts":[[2013,11,15]],"date-time":"2013-11-15T09:04:41Z","timestamp":1384506281000},"page":"951-964","source":"Crossref","is-referenced-by-count":89,"title":["Antioxidant properties of phenolic Schiff bases: structure\u2013activity relationship and mechanism of action"],"prefix":"10.1007","volume":"27","author":[{"given":"El Hassane","family":"Anouar","sequence":"first","affiliation":[]},{"given":"Salwa","family":"Raweh","sequence":"additional","affiliation":[]},{"given":"Imene","family":"Bayach","sequence":"additional","affiliation":[]},{"given":"Muhammad","family":"Taha","sequence":"additional","affiliation":[]},{"given":"Mohd Syukri","family":"Baharudin","sequence":"additional","affiliation":[]},{"given":"Florent","family":"Di Meo","sequence":"additional","affiliation":[]},{"given":"Mizaton Hazizul","family":"Hasan","sequence":"additional","affiliation":[]},{"given":"Aishah","family":"Adam","sequence":"additional","affiliation":[]},{"given":"Nor Hadiani","family":"Ismail","sequence":"additional","affiliation":[]},{"given":"Jean-Fr\u00e9d\u00e9ric F.","family":"Weber","sequence":"additional","affiliation":[]},{"given":"Patrick","family":"Trouillas","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2013,11,16]]},"reference":[{"key":"9692_CR1","doi-asserted-by":"crossref","first-page":"933","DOI":"10.1016\/0891-5849(95)02227-9","volume":"20","author":"C Rice-Evans","year":"1996","unstructured":"Rice-Evans C, Miller NJ, Paganga G (1996) Structure\u2013antioxidant activity relationships of flavonoids and phenolic acids. Free Radic Biol Med 20:933\u2013956","journal-title":"Free Radic Biol Med"},{"key":"9692_CR2","doi-asserted-by":"crossref","first-page":"601","DOI":"10.1016\/0278-6915(95)00024-V","volume":"33","author":"B Halliwell","year":"1995","unstructured":"Halliwell B, Aeschbach R, L\u00f6liger J, Aruoma OI (1995) The characterization of antioxidants. Food Chem Toxicol 33:601\u2013617","journal-title":"Food Chem Toxicol"},{"key":"9692_CR3","doi-asserted-by":"crossref","first-page":"13881","DOI":"10.1021\/jp906285b","volume":"113","author":"E Anouar","year":"2009","unstructured":"Anouar E, Calliste C, Kosinova P, Di Meo F, Duroux J, Champavier Y, Marakchi K, Trouillas P (2009) Free radical scavenging properties of guaiacol oligomers: a combined experimental and quantum study of the guaiacyl-moiety role. J Phys Chem A 113:13881\u201313891","journal-title":"J Phys Chem A"},{"key":"9692_CR4","doi-asserted-by":"crossref","first-page":"4785","DOI":"10.1016\/S0968-0896(03)00493-0","volume":"11","author":"P Vicini","year":"2003","unstructured":"Vicini P, Geronikaki A, Incerti M, Busonera B, Poni G, Cabras CA, La Colla P (2003) Synthesis and biological evaluation of benzo [d] isothiazole, benzothiazole and thiazole Schiff bases. Bioorg Med Chem 11:4785\u20134789","journal-title":"Bioorg Med Chem"},{"key":"9692_CR5","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1080\/10258140290027207","volume":"6","author":"M Tarafder","year":"2002","unstructured":"Tarafder M, Kasbollah A, Saravanan N, Crouse KA, Ali AM (2002) S-methyldithiocarbazate and its Schiff bases: evaluation of bondings and biological properties. J Biochem Mol Biol Biophys 6:85\u201391","journal-title":"J Biochem Mol Biol Biophys"},{"key":"9692_CR6","doi-asserted-by":"crossref","first-page":"363","DOI":"10.2174\/1570180810906050363","volume":"6","author":"KM Khan","year":"2009","unstructured":"Khan KM, Ahmad A, Ambreen N, Amyn A, Perveen S, Khan SA, Choudhary MI (2009) Schiff bases of 3-formylchromones as antibacterial, antifungal, and phytotoxic agents. Lett Drug Des Discov 6:363\u2013373","journal-title":"Lett Drug Des Discov"},{"key":"9692_CR7","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1080\/14756360500397505","volume":"21","author":"ZH Chohan","year":"2006","unstructured":"Chohan ZH, Pervez H, Rauf A, Khan KM, Supuran CT (2006) Antibacterial cobalt (II), copper (II), nickel (II) and zinc (II) complexes of mercaptothiadiazole-derived furanyl, thienyl, pyrrolyl, salicylyl and pyridinyl Schiff bases. J Enzyme Inhib Med Chem 21:193\u2013201","journal-title":"J Enzyme Inhib Med Chem"},{"key":"9692_CR8","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1080\/14756360310001656745","volume":"19","author":"ZH Chohan","year":"2004","unstructured":"Chohan ZH, Pervez H, Rauf A, Khan KM, Maharvi GM, Supuran CT (2004) Antibacterial and antifungal mono-and di-substituted symmetrical and unsymmetrical triazine-derived Schiff-bases and their transition metal complexes. J Enzyme Inhib Med Chem 19:161\u2013168","journal-title":"J Enzyme Inhib Med Chem"},{"key":"9692_CR9","first-page":"496","volume":"13","author":"AS Kabeer","year":"2001","unstructured":"Kabeer AS, Baseer M, Mote N (2001) Synthesis and antimicrobial activity of some Schiff bases from benzothiazoles. Asian J Chem 13:496\u2013500","journal-title":"Asian J Chem"},{"key":"9692_CR10","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1080\/14756360500456806","volume":"21","author":"ZH Chohan","year":"2006","unstructured":"Chohan ZH, Arif M, Shafiq Z, Yaqub M, Supuran CT (2006) In vitro antibacterial, antifungal & cytotoxic activity of some isonicotinoylhydrazide Schiff\u2019s bases and their cobalt (II), copper (II), nickel (II) and zinc (II) complexes. J Enzyme Inhib Med Chem 21:95\u2013103","journal-title":"J Enzyme Inhib Med Chem"},{"key":"9692_CR11","doi-asserted-by":"crossref","first-page":"1329","DOI":"10.1016\/j.carres.2007.04.006","volume":"342","author":"Z Guo","year":"2007","unstructured":"Guo Z, Xing R, Liu S, Zhong Z, Ji X, Wang L, Li P (2007) Antifungal properties of Schiff bases of chitosan, N-substituted chitosan and quaternized chitosan. Carbohydr Res 342:1329\u20131332","journal-title":"Carbohydr Res"},{"key":"9692_CR12","doi-asserted-by":"crossref","first-page":"3463","DOI":"10.1016\/j.bmcl.2013.03.051","volume":"23","author":"M Taha","year":"2013","unstructured":"Taha M, Baharudin MS, Ismail NH, Khan KM, Jaafar FM, Siddiqui S, Iqbal Choudhary M (2013) Synthesis of 2-methoxybenzoylhydrazone and evaluation of their antileishmanial activity. Bioorg Med Chem Lett 23:3463\u20133466","journal-title":"Bioorg Med Chem Lett"},{"key":"9692_CR13","doi-asserted-by":"crossref","first-page":"705","DOI":"10.2174\/157340612801216111","volume":"8","author":"K Mohammed Khan","year":"2012","unstructured":"Mohammed Khan K, Taha M, Naz F, Siddiqui S, Ali S, Rahim F, Perveen S, Iqbal Choudhary M (2012) Acylhydrazide Schiff bases: DPPH radical and superoxide anion scavengers. Med Chem 8:705\u2013710","journal-title":"Med Chem"},{"key":"9692_CR14","doi-asserted-by":"crossref","first-page":"452","DOI":"10.2174\/1573406411208030452","volume":"8","author":"K Mohammed Khan","year":"2012","unstructured":"Mohammed Khan K, Shah Z, Uddin Ahmad V, Khan M, Taha M, Rahim F, Ali S, Ambreen N, Perveen S, Iqbal Choudhary M (2012) 2,4,6-Trichlorophenylhydrazine Schiff bases as DPPH radical and super oxide anion scavengers. Med Chem 8:452\u2013461","journal-title":"Med Chem"},{"key":"9692_CR15","doi-asserted-by":"crossref","first-page":"679","DOI":"10.1016\/j.foodchem.2005.05.042","volume":"97","author":"P Trouillas","year":"2006","unstructured":"Trouillas P, Marsal P, Siri D, Lazzaroni R, Duroux J-L (2006) A DFT study of the reactivity of OH groups in quercetin and taxifolin antioxidants: the specificity of the 3-OH site. Food Chem 97:679\u2013688","journal-title":"Food Chem"},{"key":"9692_CR16","doi-asserted-by":"crossref","first-page":"1138","DOI":"10.1021\/jp066496+","volume":"111","author":"D Kozlowski","year":"2007","unstructured":"Kozlowski D, Trouillas P, Calliste C, Marsal P, Lazzaroni R, Duroux J-L (2007) Density functional theory study of the conformational, electronic, and antioxidant properties of natural chalcones. J Phys Chem A 111:1138\u20131145","journal-title":"J Phys Chem A"},{"key":"9692_CR17","doi-asserted-by":"crossref","first-page":"288","DOI":"10.1016\/j.foodchem.2010.08.012","volume":"125","author":"M Leopoldini","year":"2011","unstructured":"Leopoldini M, Russo N, Toscano M (2011) The molecular basis of working mechanism of natural polyphenolic antioxidants. Food Chem 125:288\u2013306","journal-title":"Food Chem"},{"key":"9692_CR18","doi-asserted-by":"crossref","first-page":"3789","DOI":"10.1016\/j.bmcl.2003.07.016","volume":"13","author":"L-F Wang","year":"2003","unstructured":"Wang L-F, Zhang H-Y (2003) A theoretical investigation on DPPH radical-scavenging mechanism of edaravone. Bioorg Med Chem Lett 13:3789\u20133792","journal-title":"Bioorg Med Chem Lett"},{"key":"9692_CR19","doi-asserted-by":"crossref","first-page":"15315","DOI":"10.1074\/jbc.271.26.15315","volume":"271","author":"LE Netto","year":"1996","unstructured":"Netto LE, Chae HZ, Kang S-W, Rhee SG, Stadtman ER (1996) Removal of hydrogen peroxide by thiol-specific antioxidant enzyme (TSA) is involved with its antioxidant properties TSA possesses thiol peroxidase activity. J Biol Chem 271:15315\u201315321","journal-title":"J Biol Chem"},{"key":"9692_CR20","doi-asserted-by":"crossref","first-page":"S14","DOI":"10.1016\/0002-9343(91)90279-7","volume":"91","author":"B Halliwell","year":"1991","unstructured":"Halliwell B (1991) Reactive oxygen species in living systems: source, biochemistry, and role in human disease. Am J Med 91:S14\u2013S22","journal-title":"Am J Med"},{"key":"9692_CR21","doi-asserted-by":"crossref","first-page":"194S","DOI":"10.1093\/ajcn\/53.1.194S","volume":"53","author":"P Mascio Di","year":"1991","unstructured":"Di Mascio P, Murphy ME, Sies H (1991) Antioxidant defense systems: the role of carotenoids, tocopherols, and thiols. Am J Clin Nutr 53:194S\u2013200S","journal-title":"Am J Clin Nutr"},{"key":"9692_CR22","doi-asserted-by":"crossref","first-page":"1531","DOI":"10.1007\/s11746-997-0072-6","volume":"74","author":"H Saito","year":"1997","unstructured":"Saito H, Ishihara K (1997) Antioxidant activity and active sites of phospholipids as antioxidants. J Am Oil Chem Soc 74:1531\u20131536","journal-title":"J Am Oil Chem Soc"},{"key":"9692_CR23","doi-asserted-by":"crossref","first-page":"5034","DOI":"10.1016\/j.ejmech.2011.08.010","volume":"46","author":"A Padmaja","year":"2011","unstructured":"Padmaja A, Rajasekhar C, Muralikrishna A, Padmavathi V (2011) Synthesis and antioxidant activity of oxazolyl\/thiazolylsulfonylmethyl pyrazoles and isoxazoles. Eur J Med Chem 46:5034\u20135038","journal-title":"Eur J Med Chem"},{"key":"9692_CR24","doi-asserted-by":"crossref","first-page":"3757","DOI":"10.1021\/jp002701o","volume":"105","author":"O Brede","year":"2001","unstructured":"Brede O, Ganapathi MR, Naumov S, Naumann W, Hermann R (2001) Localized electron transfer in nonpolar solution: reaction of phenols and thiophenols with free solvent radical cations. J Phys Chem A 105:3757\u20133764","journal-title":"J Phys Chem A"},{"key":"9692_CR25","doi-asserted-by":"crossref","first-page":"6199","DOI":"10.1021\/ja068090g","volume":"129","author":"GA DiLabio","year":"2007","unstructured":"DiLabio GA, Johnson ER (2007) Lone pair-\u03c0 and \u03c0\u2013\u03c0 interactions play an important role in proton-coupled electron transfer reactions. J Am Chem Soc 129:6199\u20136203","journal-title":"J Am Chem Soc"},{"key":"9692_CR26","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1021\/ja0667211","volume":"129","author":"E Hatcher","year":"2007","unstructured":"Hatcher E, Soudackov AV, Hammes-Schiffer S (2007) Proton-coupled electron transfer in soybean lipoxygenase: dynamical behavior and temperature dependence of kinetic isotope effects. J Am Chem Soc 129:187\u2013196","journal-title":"J Am Chem Soc"},{"key":"9692_CR27","doi-asserted-by":"crossref","first-page":"7696","DOI":"10.1039\/c2ee03361e","volume":"5","author":"S Hammes-Schiffer","year":"2012","unstructured":"Hammes-Schiffer S (2012) Proton-coupled electron transfer: classification scheme and guide to theoretical methods. Energy Environ Sci 5:7696\u20137703","journal-title":"Energy Environ Sci"},{"key":"9692_CR28","doi-asserted-by":"crossref","first-page":"740","DOI":"10.1021\/ct050282z","volume":"2","author":"M Lingwood","year":"2006","unstructured":"Lingwood M, Hammond JR, Hrovat DA, Mayer JM, Borden WT (2006) MPW1\u00a0K performs much better than B3LYP in DFT calculations on reactions that proceed by proton-coupled electron transfer (PCET). J Chem Theory Comput 2:740\u2013745","journal-title":"J Chem Theory Comput"},{"key":"9692_CR29","doi-asserted-by":"crossref","first-page":"2082","DOI":"10.1021\/jp3116319","volume":"117","author":"F Meo Di","year":"2013","unstructured":"Di Meo F, Lemaur V, Cornil J, Lazzaroni R, Duroux J-L, Olivier Y, Trouillas P (2013) Free radical scavenging by natural polyphenols: atom versus electron transfer. J Phys Chem A 117:2082\u20132092","journal-title":"J Phys Chem A"},{"key":"9692_CR30","doi-asserted-by":"crossref","first-page":"2699","DOI":"10.1021\/jo802716v","volume":"74","author":"M Musialik","year":"2009","unstructured":"Musialik M, Kuzmicz R, Pawlowski Tomasz S, Litwinienko G (2009) Acidity of hydroxyl groups: an overlooked influence on antiradical properties of flavonoids. J Org Chem 74:2699\u20132709","journal-title":"J Org Chem"},{"key":"9692_CR31","doi-asserted-by":"crossref","first-page":"1054","DOI":"10.1021\/jp075814h","volume":"112","author":"P Trouillas","year":"2008","unstructured":"Trouillas P, Marsal P, Svobodova A, Vostalova J, Gazak R, Hrbac J, Sedmera P, Kren V, Lazzaroni R, Duroux J-L, Walterova D (2008) Mechanism of the antioxidant action of silybin and 2,3-dehydrosilybin flavonolignans: a joint experimental and theoretical study. J Phys Chem A 112:1054\u20131063","journal-title":"J Phys Chem A"},{"key":"9692_CR32","doi-asserted-by":"crossref","first-page":"3868","DOI":"10.1021\/jo3002134","volume":"77","author":"C Iuga","year":"2012","unstructured":"Iuga C, Alvarez-Idaboy JRl, Russo N (2012) Antioxidant activity of trans-resveratrol toward hydroxyl and hydroperoxyl radicals: a quantum chemical and computational kinetics study. J Org Chem 77:3868\u20133877","journal-title":"J Org Chem"},{"key":"9692_CR33","doi-asserted-by":"crossref","first-page":"4218","DOI":"10.1021\/ct200572p","volume":"7","author":"M Leopoldini","year":"2011","unstructured":"Leopoldini M, Chiodo SG, Russo N, Toscano M (2011) Detailed investigation of the OH radical quenching by natural antioxidant caffeic acid studied by quantum mechanical models. J Chem Theory Comput 7:4218\u20134233","journal-title":"J Chem Theory Comput"},{"key":"9692_CR34","doi-asserted-by":"crossref","first-page":"4642","DOI":"10.1039\/c3cp43319f","volume":"15","author":"ME Alberto","year":"2013","unstructured":"Alberto ME, Russo N, Grand A, Galano A (2013) A physicochemical examination of the free radical scavenging activity of Trolox: mechanism, kinetics and influence of the environment. Phys Chem Chem Phys 15:4642\u20134650","journal-title":"Phys Chem Chem Phys"},{"key":"9692_CR35","doi-asserted-by":"crossref","first-page":"1199","DOI":"10.1038\/1811199a0","volume":"181","author":"MS Blois","year":"1958","unstructured":"Blois MS (1958) Antioxidant determinations by the use of a stable free radical. Nature 181:1199\u20131200","journal-title":"Nature"},{"key":"9692_CR36","volume-title":"Gaussian 09, Revision A.02","author":"MJ Frisch","year":"2009","unstructured":"Frisch MJ et al (2009) Gaussian 09, Revision A.02. Gaussian, Inc., Wallingford, CT"},{"key":"9692_CR37","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1016\/j.foodchem.2011.08.034","volume":"131","author":"EH Anouar","year":"2012","unstructured":"Anouar EH, Gierschner J, Duroux J-L, Trouillas P (2012) UV\/Visible spectra of natural polyphenols: a time-dependent density functional theory study. Food Chem 131:79\u201389","journal-title":"Food Chem"},{"key":"9692_CR38","doi-asserted-by":"crossref","first-page":"1131","DOI":"10.1002\/qua.22555","volume":"111","author":"P Ko\u0161inov\u00e1","year":"2011","unstructured":"Ko\u0161inov\u00e1 P, Di Meo F, Anouar EH, Duroux JL, Trouillas P (2011) H-atom acceptor capacity of free radicals used in antioxidant measurements. Int J Quantum Chem 111:1131\u20131142","journal-title":"Int J Quantum Chem"},{"key":"9692_CR39","doi-asserted-by":"crossref","first-page":"7662","DOI":"10.1039\/b924521a","volume":"12","author":"SG Chiodo","year":"2010","unstructured":"Chiodo SG, Leopoldini M, Russo N, Toscano M (2010) The inactivation of lipid peroxide radical by quercetin. A theoretical insight. Phys Chem Chem Phys 12:7662\u20137670","journal-title":"Phys Chem Chem Phys"},{"key":"9692_CR40","doi-asserted-by":"crossref","first-page":"6908","DOI":"10.1021\/jp048147q","volume":"108","author":"Y Zhao","year":"2004","unstructured":"Zhao Y, Truhlar DG (2004) Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: the MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions. J Phys Chem A 108:6908\u20136918","journal-title":"J Phys Chem A"},{"key":"9692_CR41","doi-asserted-by":"crossref","first-page":"5846","DOI":"10.1021\/ja063766t","volume":"129","author":"I Tejero","year":"2007","unstructured":"Tejero I, Gonz\u00e1lez-Garc\u00eda N, Gonz\u00e1lez-Lafont \u00c0, Lluch JM (2007) Tunneling in green tea: understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study. J Am Chem Soc 129:5846\u20135854","journal-title":"J Am Chem Soc"},{"key":"9692_CR42","doi-asserted-by":"crossref","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\u20133093","journal-title":"Chem Rev"},{"key":"9692_CR43","doi-asserted-by":"crossref","first-page":"5460","DOI":"10.1021\/jo0495236","volume":"69","author":"M Guerra","year":"2004","unstructured":"Guerra M, Amorati R, Pedulli GF (2004) Water effect on the OH dissociation enthalpy of para-substituted phenols: a DFT study. J Org Chem 69:5460\u20135467","journal-title":"J Org Chem"},{"key":"9692_CR44","doi-asserted-by":"crossref","first-page":"4206","DOI":"10.1021\/ja00167a016","volume":"112","author":"A Farazdel","year":"1990","unstructured":"Farazdel A, Dupuis M, Clementi E, Aviram A (1990) Electric-field induced intramolecular electron transfer in spiro.pi.-electron systems and their suitability as molecular electronic devices. A theoretical study. J Am Chem Soc 112:4206\u20134214","journal-title":"J Am Chem Soc"},{"key":"9692_CR45","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/jcc.20078","volume":"25","author":"S Grimme","year":"2004","unstructured":"Grimme S (2004) Accurate description of van der Waals complexes by density functional theory including empirical corrections. J Comput Chem 25:1463\u20131473","journal-title":"J Comput Chem"},{"key":"9692_CR46","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","volume":"27","author":"S Grimme","year":"2006","unstructured":"Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787\u20131799","journal-title":"J Comput Chem"},{"key":"9692_CR47","doi-asserted-by":"crossref","first-page":"154104","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\u2013154123","journal-title":"J Chem Phys"},{"key":"9692_CR48","doi-asserted-by":"crossref","first-page":"2034","DOI":"10.1021\/ct300276p","volume":"8","author":"F Meo Di","year":"2012","unstructured":"Di Meo F, Sancho Garcia JC, Dangles O, Trouillas P (2012) Highlights on anthocyanin pigmentation and copigmentation: a matter of flavonoid \u03c0-stacking complexation to be described by DFT-D. J Chem Theory Comput 8:2034\u20132043","journal-title":"J Chem Theory Comput"},{"key":"9692_CR49","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1002\/wcms.81","volume":"2","author":"F Neese","year":"2012","unstructured":"Neese F (2012) The ORCA program system. Wiley Interdiscip Rev Comput Mol Sci 2:73\u201378","journal-title":"Wiley Interdiscip Rev Comput Mol Sci"},{"key":"9692_CR50","doi-asserted-by":"crossref","first-page":"1477","DOI":"10.1016\/j.cpc.2010.04.018","volume":"181","author":"M Valiev","year":"2010","unstructured":"Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, Van Dam HJJ, Wang D, Nieplocha J, Apra E, Windus TL, de Jong WA (2010) NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations. Comput Phys Commun 181:1477\u20131489","journal-title":"Comput Phys Commun"},{"key":"9692_CR51","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1016\/j.chemphys.2008.10.036","volume":"356","author":"F Neese","year":"2009","unstructured":"Neese F, Wennmohs F, Hansen A, Becker U (2009) Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A \u2018chain-of-spheres\u2019 algorithm for the Hartree-Fock exchange. Chem Phys 356:98\u2013109","journal-title":"Chem Phys"},{"key":"9692_CR52","doi-asserted-by":"crossref","first-page":"8610","DOI":"10.1021\/ja00807a018","volume":"95","author":"LR Mahoney","year":"1973","unstructured":"Mahoney LR, Mendenhall GD, Ingold KU (1973) Calorimetric and equilibrium studies on some stable nitroxide and iminoxy radicals. Approximate oxygen-hydrogen bond dissociation energies in hydroxylamines and oximes. J Am Chem Soc 95:8610\u20138614","journal-title":"J Am Chem Soc"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-013-9692-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-013-9692-0\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-013-9692-0","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,8,1]],"date-time":"2019-08-01T23:36:51Z","timestamp":1564702611000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-013-9692-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,11]]},"references-count":52,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2013,11]]}},"alternative-id":["9692"],"URL":"https:\/\/doi.org\/10.1007\/s10822-013-9692-0","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,11]]}}}