| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI
|
Pisani, Cesare
|
|
2009
|
123 |
3-4 |
p. 327-335
|
artikel
|
| 2 |
A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine
|
Angeli, Celestino
|
|
2009
|
123 |
3-4 |
p. 287-298
|
artikel
|
| 3 |
Analysis of the stability of finite subspaces in density functional theory
|
Pino, Ramiro
|
|
2009
|
123 |
3-4 |
p. 189-196
|
artikel
|
| 4 |
An overview of the electronic structure in trigonal bipyramidal clusters of main elements or mixed with transition metals
|
Mealli, Carlo
|
|
2009
|
123 |
3-4 |
p. 365-373
|
artikel
|
| 5 |
A numerical method for computing dispersion constants
|
Bendazzoli, Gian Luigi
|
|
2009
|
123 |
3-4 |
p. 265-272
|
artikel
|
| 6 |
A theoretical study of the solvent effect on Diels-Alder reaction in room temperature ionic liquids using a supermolecular approach
|
Bini, Riccardo
|
|
2009
|
123 |
3-4 |
p. 347-352
|
artikel
|
| 7 |
A variational density matrix approach with nonlocal effective potential
|
Colle, Renato
|
|
2009
|
123 |
3-4 |
p. 183-187
|
artikel
|
| 8 |
Chemical reactivity of second-row transition metal clusters from Hückel-type calculations
|
Berthier, Gaston
|
|
2009
|
123 |
3-4 |
p. 311-316
|
artikel
|
| 9 |
Combinatorics of angular momentum recoupling theory: spin networks, their asymptotics and applications
|
Aquilanti, Vincenzo
|
|
2009
|
123 |
3-4 |
p. 237-247
|
artikel
|
| 10 |
From Hartree–Fock and Heitler–London to chemical orbitals
|
Corongiu, Giorgina
|
|
2009
|
123 |
3-4 |
p. 209-235
|
artikel
|
| 11 |
Interaction of biomolecular systems with titanium-based materials: computational investigations
|
Carravetta, Vincenzo
|
|
2009
|
123 |
3-4 |
p. 299-309
|
artikel
|
| 12 |
Learning from the past: a personal view on the perspectives of quantum computational chemistry
|
Tomasi, Jacopo
|
|
2009
|
123 |
3-4 |
p. 157-164
|
artikel
|
| 13 |
Reduced dipole pseudospectra for the accurate tabulation of C6 dispersion coefficients
|
Magnasco, Valerio
|
|
2009
|
123 |
3-4 |
p. 257-263
|
artikel
|
| 14 |
Some questions on the exchange contribution to the effective potential of the Kohn–Sham theory
|
Moscardó, Federico
|
|
2009
|
123 |
3-4 |
p. 207
|
artikel
|
| 15 |
Some questions on the exchange contribution to the effective potential of the Kohn–Sham theory
|
Moscardó, Federico
|
|
2009
|
123 |
3-4 |
p. 197-205
|
artikel
|
| 16 |
Stepwise versus concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide
|
Alagona, Giuliano
|
|
2009
|
123 |
3-4 |
p. 337-346
|
artikel
|
| 17 |
Structural and electronic properties of small platinum metallorganic complexes
|
Barcaro, Giovanni
|
|
2009
|
123 |
3-4 |
p. 317-325
|
artikel
|
| 18 |
The importance of Colle–Salvetti for computational density functional theory
|
Handy, Nicholas C.
|
|
2009
|
123 |
3-4 |
p. 165-169
|
artikel
|
| 19 |
The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients
|
Rampino, Sergio
|
|
2009
|
123 |
3-4 |
p. 249-256
|
artikel
|
| 20 |
The self-interaction error and the description of non-dynamic electron correlation in density functional theory
|
Gräfenstein, Jürgen
|
|
2009
|
123 |
3-4 |
p. 171-182
|
artikel
|
| 21 |
Three-dimensional diabatic models for the ππ* → nπ* excited-state decay of uracil derivatives in solution
|
Santoro, Fabrizio
|
|
2009
|
123 |
3-4 |
p. 273-286
|
artikel
|
| 22 |
Topological models of magnetic field induced current density field in small molecules
|
Pelloni, Stefano
|
|
2009
|
123 |
3-4 |
p. 353-364
|
artikel
|
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