21 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. Complexity of Dirac–Fock atom increases with atomic number
5. Exchange force for two-level systems such as LiH and [formula omitted]
6. Quantum similarity of atoms: a numerical Hartree–Fock and Information Theory approach
7. Density functional theory study of the conformation and energetics of silanol and disiloxane
8. Performance and basis set dependence of density functional theory dipole and quadrupole moments
9. Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach
10. Ab initio study of the aromaticity of hydrogenated [70] and [76]-fullerenes
11. Limited configuration interaction calculations of one-electron properties: the use of a window
12. A non-empirical electronegativity equalization scheme. Theory and applications using isolated atom properties
13. Electron correlation effects on Fukui functions
14. On the use of density functional theory based descriptors for the interpretation of the influence of alkyl substitution on the basicity of amines
15. Acidity of alkyl substituted alcohols: Are alkyl groups electron-donating or electron-withdrawing?
16. The effect of electron correlation on the shell structure of atoms
17. Calculation of adsorption energies of molecules in cages: a density functional approach
18. Effects of finite basis set expansion and electron correlation on the atomic shell structure from average local electrostatic potential functions
19. Basicity of primary amines: a group properties based study of the importance of inductive (electronegativity and softness) and resonance effects
20. Molecular electrostatic potentials vs. DFT descriptors of reactivity
21. Density Functional Theory : A Source of Chemical Concepts and a Cost-Effective Methodology for Their Calculation
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