19 results on '"De Proft F"'
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2. Discussions on Session 2B:Quantum effects in chemistry
3. Discussions on Session 2A:Quantum effects in chemistry
4. Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices
5. Complexity of Dirac–Fock atom increases with atomic number
6. Exchange force for two-level systems such as LiH and H3-
7. Quantum similarity of atoms: a numerical Hartree–Fock and Information Theory approach
8. Ab initio study of the aromaticity of hydrogenated [70] and [76]-fullerenes
9. Density functional theory study of the conformation and energetics of silanol and disiloxane
10. Performance and basis set dependence of density functional theory dipole and quadrupole moments
11. Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach
12. Calculation of adsorption energies of molecules in cages: a density functional approach
13. Electron correlation effects on Fukui functions
14. Effects of finite basis set expansion and electron correlation on the atomic shell structure from average local electrostatic potential functions
15. A non-empirical electronegativity equalization scheme. Theory and applications using isolated atom properties
16. Acidity of alkyl substituted alcohols: Are alkyl groups electron-donating or electron-withdrawing?
17. Basicity of primary amines: a group properties based study of the importance of inductive (electronegativity and softness) and resonance effects
18. The effect of electron correlation on the shell structure of atoms
19. On the use of density functional theory based descriptors for the interpretation of the influence of alkyl substitution on the basicity of amines
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