[Alagona G, Ghio C (2009) Antioxidant Properties of Pterocarpans through Their Copper(II) Coordination Ability. A DFT Study in Vacuo and in Aqueous Solution. J Phys Chem. A 113: 15206—15216.10.1021/jp905521u]Search in Google Scholar
[Alagona G, Ghio C (2009a) Plicatin B conformational landscape and affinity to copper (I and II) metal cations. A DFT study. Phys Chem Chem Phys 11: 776—790.10.1039/B813464B]Search in Google Scholar
[Dapprich S, Komáromi I, Byun KS, Morokuma K, Frisch MJ (1999) A New ONIOM Implementation in Gaussian 98. 1. The Calculation of Energies, Gradients and Vibrational Frequencies and Electric Field Derivatives. J Mol Struct (Theochem) 462: 1—21.10.1016/S0166-1280(98)00475-8]Search in Google Scholar
[Diebold U (2003) The surface science of titanium dioxide. Surf Sci Rep 48: 53—229.10.1016/S0167-5729(02)00100-0]Search in Google Scholar
[Elgrabli D, Beaudouin R, Jbilou N, Floriani M, Pery A, Rogerieux F, Lacroix G (2015) Biodistribution and Clearance of TiO2 Nanoparticles in Rats after Intravenous Injection. PLoS ONE 10: e0124490.10.1371/journal.pone.0124490440930125909957]Search in Google Scholar
[Fabian E, Landsiedel R, Ma-Hock L, Wiench K, Wohlleben W, van Ravenzwaay B (2008) Tissue distribution and toxicity of intravenously administered titanium dioxide nanoparticles in rats. Arch Toxicol 82: 151—157.10.1007/s00204-007-0253-y18000654]Search in Google Scholar
[Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR et al. (2009) Gaussian 09, Revision D.01, Gaussian Inc., Wallingford, CT.]Search in Google Scholar
[Geraets L, Oomen AG, Krystek P, Jacobsen NR, Wallin H, Laurentie M et al. (2014) Tissue distribution and elimination after oral and intravenous administration of different titanium dioxide nanoparticles in rats. Part Fibre Toxicol 11: 0030.10.1186/1743-8977-11-30410539924993397]Search in Google Scholar
[Hanaor DAH, Assadi MHN, Li S, Yu A, Sorrell CC (2012) Ab initio study of phase stability in doped TiO2. Comput Mechan 50: 185—94.10.1007/s00466-012-0728-4]Search in Google Scholar
[Hanaor DAH, Xu W-Q, Ferry M, Sorrell CC (2 012a) Abnormal grain growth of rutile TiO2 induced by ZrSiO4. J Cryst Growth 359: 83—91.10.1016/j.jcrysgro.2012.08.015]Search in Google Scholar
[Hussain H, Tocci G, Woolcot T, Torrelles X, Pang CL, Humphrey DS, Yim CM, Grinter DC, Cabail G, Bikondo O, Lindsay R, Zegenhagen J, Michaelides A, Thornton G (2017) Structure of a model TiO2 photocatalytic interface. Nature Mater 16: 461—466.10.1038/nmat479327842073]Search in Google Scholar
[Mammino L (2013) Investigation of the antioxidant properties of hyperjovinol A through its Cu(II) coordination ability. J Mol Model 19: 2127—2142.10.1007/s00894-012-1684-923212237]Search in Google Scholar
[Mulliken RS (1955) Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I. J Chem Phys 23: 1833—1840.10.1063/1.1740588]Search in Google Scholar
[Olmedo D, Guglielmotti MB, Cabrini RL (2002) An experimental study of the dissemination of Titanium and Zirconium in the body. J Mater Sci-Mater Medicine 13: 793—796.10.1023/A:1016131310025]Search in Google Scholar
[Wang JX, Zhou GQ, Chen CY, Yu HW, Wang TC, Ma YM et al. (2007) Acute toxicity and biodistribution of different sized titanium dioxide particles in mice after oral administration. Toxicol Let 168: 176—185.10.1016/j.toxlet.2006.12.00117197136]Search in Google Scholar
[Puškárová I. Breza M (2016) DFT studies of the effectiveness of p-phenylenediamine antioxidants through their Cu(II) coordination ability. Polym Degrad Stab 128: 15—21.10.1016/j.polymdegradstab.2016.02.028]Search in Google Scholar
[Stephens PJ, Jalkanen KJ, Kawiecki RW (1990) Theory of vibrational rotational strengths: comparison of a priori theory and approximate models. J Am Chem Soc 112: 6518—6529.10.1021/ja00174a011]Search in Google Scholar
[Stewart JJP (2007) Optimization of parameters for semiempirical methods. V. Modification of NDDO approximations and application to 70 elements. J Mol Model 13: 1173—1213.10.1007/s00894-007-0233-4203987117828561]Search in Google Scholar
[Swope RJ, Smyth JR, Larson AC (1995) H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile. Am Mineral 80: 448—453.10.2138/am-1995-5-604]Search in Google Scholar
[Wang Y, Chen Z, Ba T, Pu J, Chen T, Song Y et al. (2013) Susceptibility of young and adult rats to the oral toxicity of titanium dioxide nanoparticles. Small 9: 1742—1752.10.1002/smll.20120118522945798]Search in Google Scholar
[Xie G, Wang C, Zhong G (2011) Tissue distribution and excretion of intravenously administered titanium dioxide nanoparticles. Toxicol Let 205: 55—61.10.1016/j.toxlet.2011.04.03421600967]Search in Google Scholar
[Zhang Z, Fenter P, Sturchio NC, Bedzyk MJ, Machesky M, Wesolowski DJ (2007) Structure of rutile TiO2 (110) in water and 1 molal Rb+ at pH 12: Inter-relationship among surface charge, interfacial hydration structure, and substrate structural displacements. Surf Sci 601: 1129—1143.10.1016/j.susc.2006.12.007]Search in Google Scholar