| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI
|
Preat, Julien
|
|
2007
|
119 |
5-6 |
p. 463-468
|
artikel
|
| 2 |
A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI
|
Preat, Julien
|
|
|
119 |
5-6 |
p. 463-468
|
artikel
|
| 3 |
A theoretical study of thermodynamics and kinetics of nitrosamines: a potential no carrier
|
Lai, Chin-Hung
|
|
2007
|
119 |
5-6 |
p. 453-462
|
artikel
|
| 4 |
Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer
|
Varandas, A. J. C.
|
|
2008
|
119 |
5-6 |
p. 511-521
|
artikel
|
| 5 |
Car-Parrinello molecular dynamics simulations and EPR property calculations on aqueous ubisemiquinone radical anion
|
Asher, James R.
|
|
2008
|
119 |
5-6 |
p. 477-487
|
artikel
|
| 6 |
Computation of large systems with an economic basis set: systems in excited states
|
Li, Q. S.
|
|
2007
|
119 |
5-6 |
p. 437-443
|
artikel
|
| 7 |
Current–voltage curves for molecular junctions: the issue of the basis set for the metal contacts
|
Bauschlicher, Charles W.
|
|
2007
|
119 |
5-6 |
p. 429-435
|
artikel
|
| 8 |
Dyall K G, Fægri K, Jr.: Introduction to Relativistic Quantum Chemistry
|
Cramer, Christopher J.
|
|
2007
|
119 |
5-6 |
p. 523-524
|
artikel
|
| 9 |
Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs
|
Kohout, M.
|
|
2007
|
119 |
5-6 |
p. 413-420
|
artikel
|
| 10 |
Harmonic averaging of smooth permittivity functions in finite-difference Poisson–Boltzmann Electrostatics
|
Kottmann, Stephen T.
|
|
2007
|
119 |
5-6 |
p. 421-427
|
artikel
|
| 11 |
Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state
|
Aschi, Massimiliano
|
|
2008
|
119 |
5-6 |
p. 469-476
|
artikel
|
| 12 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals
|
Zhao, Yan
|
|
2008
|
119 |
5-6 |
p. 525
|
artikel
|
| 13 |
Theoretical design of blue emitting materials based on symmetric and asymmetric spirosilabifluorene derivatives
|
Sun, Miao
|
|
2008
|
119 |
5-6 |
p. 489-500
|
artikel
|
| 14 |
Theoretical studies on the reactions of acetone with chlorine atom and methyl radical
|
Zhang, Hui
|
|
2007
|
119 |
5-6 |
p. 445-451
|
artikel
|
| 15 |
Theoretical study on the structures, isomerization and stability of SiC3H isomers
|
Sun, Hao
|
|
2008
|
119 |
5-6 |
p. 501-509
|
artikel
|
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