| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A density functional study of the SERS spectra of pyridine adsorbed on silver clusters
|
Cardini, Gianni
|
|
2006
|
117 |
3 |
p. 451-458
|
artikel
|
| 2 |
A graphical symmetric group approach for a spin adapted full configuration interaction: partitioning of a configuration graph into sets of closed-shell and open-shell graphs
|
Tanaka, Kiyoshi
|
|
2006
|
117 |
3 |
p. 397-405
|
artikel
|
| 3 |
Atomic radical—molecule reactions F + CH3C≡CH: mechanistic study
|
Li, Ji-Lai
|
|
2006
|
117 |
3 |
p. 417-429
|
artikel
|
| 4 |
Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem
|
Ayers, Paul W.
|
|
2006
|
117 |
3 |
p. 371-381
|
artikel
|
| 5 |
Electronic structures of 4d transition metal monoxides by density functional theory
|
Song, P.
|
|
2006
|
117 |
3 |
p. 407-415
|
artikel
|
| 6 |
Graphs to chemical structures 5. Combinatorial enumeration of centroidal and bicentroidal three-dimensional trees as stereochemical models of alkanes
|
Fujita, Shinsaku
|
|
2006
|
117 |
3 |
p. 339-351
|
artikel
|
| 7 |
Graphs to chemical structures. 4: Combinatorial enumeration of planted three-dimensional trees as stereochemical models of monosubstituted alkanes
|
Fujita, Shinsaku
|
|
2006
|
117 |
3 |
p. 353-370
|
artikel
|
| 8 |
Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of trifluoromethane by the hydroxyl radical
|
Albu, Titus V.
|
|
2006
|
117 |
3 |
p. 383-395
|
artikel
|
| 9 |
Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution
|
Öhrn, Anders
|
|
2006
|
117 |
3 |
p. 441-449
|
artikel
|
| 10 |
Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets
|
Horn, Anselm H. C.
|
|
2006
|
117 |
3 |
p. 461-465
|
artikel
|
| 11 |
On convergence of the normalized elimination of the small component (NESC) method
|
Filatov, Michael
|
|
2006
|
117 |
3 |
p. 333-338
|
artikel
|
| 12 |
Relativistic electronic structure theory. Part 2. Applications, edited by P. Schwedtfeger (Elsevier: Amsterdam 2004)
|
Dyall, Kenneth G.
|
|
2006
|
117 |
3 |
p. 459-460
|
artikel
|
| 13 |
Theoretical study on the structure and conformational features of distally dibromo-dipropoxythiacalix[4]arene derivatives and their Zn2+ complexes
|
Suwattanamala, A.
|
|
2006
|
117 |
3 |
p. 431-440
|
artikel
|
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