K3 / Objave2011

Leto 2011

1. A. Kokalj, N. Kovačević, "On the consistent use of electrophilicity index and HSAB-based electron transfer and its associated change of energy parameters", Chem. Phys. Lett., vol. 507, št. 1/3, str. 181-184, 2011.

2. C. S. Praveen, A. Kokalj, M. Valant, "B3LYP investigation of response properties of alkali halides on external static electric fields", Comp. Mater. Sci., vol 50, št. 10, str. 2628-2635, 2011.

3. N. Kovačević, A. Kokalj, "Analysis of molecular electronic structure of imidazole- and benzimidazole-based inhibitors: a simple recipe for qualitative estimation of chemical hardness", Corros. Sci., vol. 53, št. 3, str. 909-921, 2011.

4. A. M. Kosmas, S. Liaska, A. Lesar, "Theoretical characterization of the reactions CH[sub]3XCH[sub]2O[sub]2 + NO (X = O, S)", J. Mol. Struct. Theochem., vol. 967, št. 1, str. 37-43, 2011.

5. A. Lesar, A. Tavčar, "Atmospheric reaction of the HOSO radical with NO[sub]2: a theoretical study", J. Phys. Chem. A, vol. 115, št. 40, str. 11008-11015, 2011.

6. M. Finšgar, I. Milošev, "Corrosion study of copper in the presence of benzotriazole and its hydroxy derivative", Mater. Corros., vol. 62, št. 10, str. 956-966, 2011.

7. S. Peljhan, A. Kokalj, "DFT study of gas-phase adsorption of benzotriazole on Cu(111), Cu(100), Cu(110), and low coordinated defects thereon", Phys. Chem. Chem. Phys., vol. 13, št. 45, str. 20408-24017, 2011.

8. A. Kokalj, "Electrostatic model for treating long-range lateral interactions between polar molecules adsorbed on metal surfaces", Phys. Rev. B, vol. 84, št. 4, str. 045418-1-045418-17, 2011.

9. I. Milošev, "Metallic materials for biomedical applications: laboratory and clinical studies", Pure Appl. chem., vol 83, št. 2, str 309-324.

10. A. Kokalj, N. Kovačević, S. Peljhan, M. Finšgar, A. Lesar, I. Milošev " Triazole, Benzotriazole, and Naphthotriazole as Copper Corrosion Inhibitors: I. Molecular Electronic and Adsorption Properties" , ChemPhysChem, vol. 12, št. 18, str. 3547-3555, 2011.

11. N. Kovačević, A. Kokalj, "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, vol. 115, št. 49, str. 24189-24197, 2011.