[
Alagona G, Ghio C (2009a) 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/jp905521u19831341
]Search in Google Scholar
[
Alagona G, Ghio C (2009b) 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/B813464B19290324
]Search in Google Scholar
[
Becke AD (1993) Density-functional thermochemistry 3. The role of exact exchange. J Chem Phys 98: 5648—5652.10.1063/1.464913
]Search in Google Scholar
[
Breza M, Šimon P (2019) Quantum-chemical studies of rutile nanoparticles toxicity I. Defect-free rod-like model clusters. Acta Chim Slovaca 12: 168—174.10.2478/acs-2019-0023
]Search in Google Scholar
[
Breza M, Šimon P (2020) On shape dependence of the toxicity of rutile nanoparticles. J Nanopart Res (2020) 22: 0058.10.1007/s11051-020-4773-1
]Search in Google Scholar
[
Cioslowski J (1989) A new population analysis based on atomic polar tensors. J Am Chem Soc 111: 8333—8336.10.1021/ja00204a001
]Search in Google Scholar
[
Dunning Jr TH, Hay PJ (1977) Gaussian Basis Sets for Molecular Calculations, in Modern Theoretical Chemistry, (Ed. Schaefer HF III), Vol. 3, Plenum, New York, pp. 1—28.
]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
[
Forest V, Leclerc L, Hochepie JF, Trouvé A, Sarry G, Pourchez J (2017) Impact of cerium oxide nanoparticles shape on their in vitro cellular toxicity. Toxicol Vitro 38: 136—141.10.1016/j.tiv.2016.09.02227693598
]Search in Google Scholar
[
Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations — potentials for the transition-metal atoms Sc to Hg. J Chem Phys 82: 270—283.10.1063/1.448799
]Search in Google Scholar
[
Hsiao I-L, Huang Y-J (2011) Effects of various physicochemical characteristics on the toxicities of ZnO and TiO nanoparticles toward human lung epithelial cells. Sci Total Environ 409: 1219—1228.10.1016/j.scitotenv.2010.12.03321255821
]Search in Google Scholar
[
Huang Y-W, Cambre M, Lee H-J (2017) The toxicity of nanoparticles depends on multiple molecular and physicochemical mechanisms. Int J Mol Sci 18: 2702.10.3390/ijms18122702575130329236059
]Search in Google Scholar
[
Jelemenská I, Breza M (2021) Comparative DFT study of the effectiveness of p-phenylenediamine antioxidants through their coordination ability towards the late 1st row transition metals. Polym. Degrad. Stab. 183: 109438.10.1016/j.polymdegradstab.2020.109438
]Search in Google Scholar
[
Lee JH, Ju JE, Kim BI, Pak PJ, Choi EK, Lee HS, Chung N (2014) Rod-shaped iron oxide nanoparticles are more toxic than sphere-shaped nanoparticles to murine macrophage cells. Environ Toxicol Chem 33: 2759—2766.10.1002/etc.273525176020
]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
[
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
[
Puškárová I, Breza M (2017) DFT studies of the effectiveness of p-substituted diphenyl amine antioxidants in styrene-butadiene rubber through their Cu(II) coordination ability. Chem Phys Lett 680: 78—82.10.1016/j.cplett.2017.05.036
]Search in Google Scholar
[
Reed AE, Curtiss LA, Weinhold F (1988) Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem Rev 88: 899—926.10.1021/cr00088a005
]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
[
Tsiepe TJ, Kabanda M, Serobatse KRN (2015) Antioxidant Properties of Kanakugiol Revealed Through the Hydrogen Atom Transfer, Electron Transfer and M2+ (M2+ = Cu(II) or Co(II) Ion) Coordination Ability Mechanisms. A DFT Study In Vacuo and in Solution. Food Biophys 10: 342—359.10.1007/s11483-015-9397-0
]Search in Google Scholar
