| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of the radical–radical reaction of O(3P) + C2H5 with comparisons to gas-phase kinetics and crossed-beam experiments
|
Jung, Se-Hee
|
|
2011
|
129 |
1 |
p. 105-118
|
artikel
|
| 2 |
Determination of the charge transport abilities of polymorphs [C6F5Cu]2(4,4′-bipy) with different interactions: a density functional theoretical investigation
|
Yu, Fei
|
|
2011
|
129 |
1 |
p. 45-51
|
artikel
|
| 3 |
Editorial
|
Cramer, Christopher J.
|
|
2011
|
129 |
1 |
p. 1
|
artikel
|
| 4 |
Electronic spectrum of F2CO: theoretical calculations of vertical excitation energies and intensities
|
Lavín, C.
|
|
2011
|
129 |
1 |
p. 53-61
|
artikel
|
| 5 |
Hydrogen abstraction reactions of OH radicals with CF2ClCClXH (X = F, Cl) and CFCl2CClXH (X = F, Cl): a mechanistic and kinetic study
|
Wang, Li
|
|
2011
|
129 |
1 |
p. 73-84
|
artikel
|
| 6 |
Modeling quantum vibrational excitations in condensed-phase molecular systems
|
Amadei, Andrea
|
|
2011
|
129 |
1 |
p. 31-43
|
artikel
|
| 7 |
Reduction mechanism in class A methionine sulfoxide reductases: a theoretical chemistry investigation
|
Thiriot, E.
|
|
2011
|
129 |
1 |
p. 93-103
|
artikel
|
| 8 |
The effect of local approximations on first-order properties from expectation-value coupled cluster theory
|
Korona, Tatiana
|
|
2010
|
129 |
1 |
p. 15-30
|
artikel
|
| 9 |
Theoretical design study on photophysical property of the organoboron quinolate derivatives
|
Zou, Lu-Yi
|
|
2011
|
129 |
1 |
p. 63-71
|
artikel
|
| 10 |
Theoretical insights into the catalytic mechanism of β-hexosaminidase
|
Passos, Óscar
|
|
2011
|
129 |
1 |
p. 119-129
|
artikel
|
| 11 |
Theoretical study of phenol adsorption on the (8, 0) silicon carbide nanotube
|
Zhao, Jing-xiang
|
|
2011
|
129 |
1 |
p. 85-92
|
artikel
|
| 12 |
Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential
|
Leverentz, Hannah R.
|
|
2011
|
129 |
1 |
p. 3-13
|
artikel
|
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