| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Acid-catalyzed transesterification and esterification in methanol: a theoretical cluster-continuum investigation of the mechanisms and free energy barriers
|
Silva, Poliana L.
|
|
2014
|
134 |
1 |
p. 1-13
|
artikel
|
| 2 |
AMOEBA force field parameterization of the azabenzenes
|
Semrouni, David
|
|
2014
|
134 |
1 |
p. 1-11
|
artikel
|
| 3 |
A new isotherm for multilayer gas adsorption on heterogeneous solid surfaces
|
Bashiri, Hadis
|
|
2014
|
134 |
1 |
p. 1-7
|
artikel
|
| 4 |
An integrating strategy of AMBER force field parameters for the photoinduced copper nucleases
|
Xue, Tuo
|
|
2014
|
134 |
1 |
p. 1-15
|
artikel
|
| 5 |
A theoretical study of standard heat of formation of systems involving in the zinc reduction of silicon tetrachloride
|
Dkhissi, Ahmed
|
|
2014
|
134 |
1 |
p. 1-10
|
artikel
|
| 6 |
Can 2-pyrone derivative act as an effective π-linker for dye-sensitized solar cells: a theoretical study?
|
Dong, Hao
|
|
2014
|
134 |
1 |
p. 1-12
|
artikel
|
| 7 |
Computational investigation on the catalytic activity of Rh6 and Rh4Ru2 clusters towards methanol activation
|
Ghatak, Kamalika
|
|
2014
|
134 |
1 |
p. 1-11
|
artikel
|
| 8 |
Confined two-electron systems: excited singlet and triplet S states
|
Montgomery, H. E.
|
|
2014
|
134 |
1 |
p. 1-7
|
artikel
|
| 9 |
Is the structure of hydroxide dihydrate OH−(H2O)2? An ab initio path integral molecular dynamics study
|
Ogata, Yudai
|
|
2014
|
134 |
1 |
p. 1-6
|
artikel
|
| 10 |
Non-parametrized functionals with empirical dispersion corrections: A happy match?
|
Bousquet, Diane
|
|
2014
|
134 |
1 |
p. 1-13
|
artikel
|
| 11 |
On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules: a comparison to MP2(Full) calculation
|
Lu, Shih-I
|
|
2014
|
134 |
1 |
p. 1-8
|
artikel
|
| 12 |
Semiclassical quantization of atomic systems through their normal form: the hydrogen atom
|
Jaffé, Charles
|
|
2014
|
134 |
1 |
p. 1-7
|
artikel
|
| 13 |
Theoretical and kinetic study of reaction C2H + C3H6 on the C5H7 potential energy surface
|
Gong, Chun-Ming
|
|
2014
|
134 |
1 |
p. 1-14
|
artikel
|
| 14 |
Thom H. Dunning, Jr.: Contributions to chemical theory and computing
|
Wilson, Angela K.
|
|
2014
|
134 |
1 |
p. 1-4
|
artikel
|
| 15 |
Utilization of electron‐deficient thiadiazole derivatives as π-spacer for the red shifting of absorption maxima of diarylamine-fluorene based dyes
|
Khan, Salah Ud-Din
|
|
2014
|
134 |
1 |
p. 1-7
|
artikel
|
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