Page 357 - Korniy_dyser

357

298. Dewar M.J.S., Thiel W. Ground states of molecules. 38. The MNDO
method. Applications and parameters. J. Am. Chem. Soc. 1977. Vol.99,

№15. P. 4899–4907.
299. Ime Bassey Obot. Recent Advances in Computational Design of Organic

Materials for Corrosion Protection of Steel in Aqueous Media. In book
Developments in Corrosion Protection (Ed. M. Aliofkhazraei). Publisher:

InTech, 2014. P. 123–151.

300. Electronegativity: The density functional viewpoint / R. G. Parr, R. A.

Donnelly, M. Levy, W. E. Palke. J. Chem. Phys. 1978. Vol. 68. P. 3801–

3807.

301. Parr R. G., Pearson R. G. Absolute hardness: Companion parameter to

absolute electronegativity. J. Am. Chem. Soc. 1983. Vol. 105. P. 7512–

7516.

302. Iczkowski R.P., Margrave J.L. Electronegativity. J. Am. Chem. Soc. 1961.

Vol. 83. P. 3547–3551.

303. Janak J.F. Proof that ∂E/∂ni = єi in density functional theory. Phys. Rev. B.

1978. Vol. 18. P. 7165–7168.

304. Mulliken R. S. A New Electroaffinity Scale; Together with Data on

Valence States and on Valence Ionization Potentials and Electron

Affinities. J. Chem. Phys. 1934. Vol. 2. P. 782–793.

305. Yang W., Parr R.G. Hardness, softness and the Fukui function in the

electronic theory of metals and catalysis. Proc. Natl. Acad. Sci. 1985. Vol.

82. P. 6723–6726.

306. Parr R.G., Sventpaly L., Liu S. Electrophilicity index. J. Am. Chem. Soc.

1999. Vol. 121. P. 1922–1924.

307. Geerlings P., De Proft F., Langenaeker W. Conceptual density functional

theory. Chem. Rev. 2003. Vol. 103. P. 1793–1873.

308. Kovacevic N., Kokalj A. DFT study of interaction of Azoles with Cu(111)

and Al(111) surfaces: Role of azole Nitrogen atoms and Dipole-Dipole

Interactions. J. Phys. Chem. C. 2011. Vol. 115. P. 24189–24197.