| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of the structural stability and optical properties of low-density amorphous carbon doped with N, B, and Fe
|
Bauschlicher, Charles W.
|
|
2012
|
131 |
5 |
p. 1-9
|
artikel
|
| 2 |
Ab initio parametrized polarizable force field for rutile-type SnO2
|
Miiller, Wojciech
|
|
2012
|
131 |
5 |
p. 1-8
|
artikel
|
| 3 |
A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water
|
Gester, Rodrigo M.
|
|
2012
|
131 |
5 |
p. 1-8
|
artikel
|
| 4 |
Core correlating basis functions for elements 31–118
|
Dyall, Kenneth G.
|
|
2012
|
131 |
5 |
p. 1-11
|
artikel
|
| 5 |
DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: pKa assignment and UV–vis spectroscopy
|
Amat, Anna
|
|
2012
|
131 |
5 |
p. 1-13
|
artikel
|
| 6 |
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study
|
Monari, Antonio
|
|
2012
|
131 |
5 |
p. 1-9
|
artikel
|
| 7 |
Electronic spectra of EuF studied by a four-component relativistic configuration interaction method
|
Yamamoto, Shigeyoshi
|
|
2012
|
131 |
5 |
p. 1-9
|
artikel
|
| 8 |
Identifying the intermediates during the folding/unfolding of protein GB1 with MD simulations
|
Wu, Xiaomin
|
|
2012
|
131 |
5 |
p. 1-5
|
artikel
|
| 9 |
Insights into conformational changes of procarboxypeptidase A and B from simulations: a plausible explanation for different intrinsic activity
|
Jitonnom, Jitrayut
|
|
2012
|
131 |
5 |
p. 1-13
|
artikel
|
| 10 |
Methods of continuous translation of the origin of the current density revisited
|
Lazzeretti, P.
|
|
2012
|
131 |
5 |
p. 1-12
|
artikel
|
| 11 |
Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach
|
Damasceno, Marcus V. A.
|
|
2012
|
131 |
5 |
p. 1-14
|
artikel
|
| 12 |
Theoretical and experimental investigation on the near-infrared and UV–vis spectral regions of a newly synthesized triarylamine electrochromic system
|
Simone, Bruna Clara De
|
|
2012
|
131 |
5 |
p. 1-9
|
artikel
|
| 13 |
The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
|
Goli, Mohammad
|
|
2012
|
131 |
5 |
p. 1-19
|
artikel
|
| 14 |
Tuning of the anion–π interaction
|
Bauzá, Antonio
|
|
2012
|
131 |
5 |
p. 1-11
|
artikel
|
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