14 results on '"Lelj, Francesco"'
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2. Role of methyl substitution on the spectroscopic properties of porphyrazines. A TDDFT study using pure and hybrid functionals on porphyrazine and its octamethyl derivative
3. On the nature of the cobalt-nitrogen bond in the CON+2 complex. A theoretical study
4. Transition metal monocarbonyls in the first excited electronic state. A hybrid density functional study
5. Role of Hartree-Fock exchange in density functional theory
6. Equilibrium solvent effect in the framework of density functional theory. Application to the study of the thermodynamics of some organic and inorganic tautomeric equilibria
7. Synthesis and physico-chemical properties of the bis(2,3,7,8,12,13,17,18-octakis-(octhylthio)-5,10,15,20-tetraazaporphyrinato)lutetium(III) complex
8. Optical non-linear properties of the [MXY] neutral mixed-ligand dithiolenes (M=Ni, Pd, Pt; X=R 2timdt, dmit, mnt; Y=R 2timdt, dmit, mnt; X≠Y). The role of coordinated metal, substituents and of high lying excited states
9. Optical non-linear properties of the [MXY] neutral mixed-ligand dithiolenes (M=Ni, Pd, Pt; <f>X=R2timdt</f>, dmit, mnt; <f>Y=R2timdt</f>, dmit, mnt; <f>X≠Y</f>). The role of coordinated metal, substituents and of high lying excited states
10. A molecular dynamics study of associations in solution. an NPT simulation of the urea dimer in water
11. Transition state structure and isotope effects in unimolecular hydrogen elimination from carbocations
12. The fragmentation of C2H6N+ ions: an alternative mechanism
13. The fragmentation of C 2H 6N + ions: an alternative mechanism
14. On the nature of the cobalt-nitrogen bond in the CON +2 complex. A theoretical study
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