| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of the intermolecular potential energy surface for the ground electronic state of the O2–CO system and prediction of second virial coefficients
|
Tashakor, Saeedeh
|
|
2017
|
136 |
10 |
p. 1-10
|
artikel
|
| 2 |
Assessment of DFT functionals for calculating intermolecular interaction of nitrogen-containing heterocyclic complexes
|
Guo, Tingting
|
|
2017
|
136 |
10 |
p. 1-8
|
artikel
|
| 3 |
Calculation of pore diameters in zeolites
|
Bermúdez, Diego
|
|
2017
|
136 |
10 |
p. 1-11
|
artikel
|
| 4 |
Density functional theoretical studies on electronic structural, optical and oxidation properties of thioxylated peptides
|
Joy, Sherin
|
|
2017
|
136 |
10 |
p. 1-9
|
artikel
|
| 5 |
Improvement of the self-consistent-charge density-functional-tight-binding theory by a modified Mulliken charge
|
Wang, Xia
|
|
2017
|
136 |
10 |
p. 1-9
|
artikel
|
| 6 |
NO oxidation catalyzed by Ir4-based nanoclusters: the role of alloying on the catalytic activity
|
Mohajeri, Afshan
|
|
2017
|
136 |
10 |
p. 1-13
|
artikel
|
| 7 |
On the opposite trends of correlations between interaction energies and electrostatic potentials of chlorinated and methylated amine complexes stabilized by halogen bond
|
Zierkiewicz, Wiktor
|
|
2017
|
136 |
10 |
p. 1-10
|
artikel
|
| 8 |
Theoretical and experimental investigation of UV–Vis absorption spectrum in a Eu(3+) based complex for luminescent downshifting applications
|
Cosentino, Ugo
|
|
2017
|
136 |
10 |
p. 1-10
|
artikel
|
| 9 |
Theoretical investigation on the interaction of hypergolic monomethylhydrazine with 1-chloro-1,1-dinitro-2-(N-chloroamidino)ethane using DFT methods
|
Feng, Wei
|
|
2017
|
136 |
10 |
p. 1-8
|
artikel
|
| 10 |
Understanding phase transition in the ZnSiP2 chalcopyrite, a quantum chemical topology study
|
Tahri, Khadra
|
|
2017
|
136 |
10 |
p. 1-9
|
artikel
|
| 11 |
Vibrational distribution and dynamics study of the HCN(v1, v2, v3) product in the CN + CH4 hydrogen abstraction reaction
|
Espinosa-Garcia, J.
|
|
2017
|
136 |
10 |
p. 1-12
|
artikel
|
Tijdschrift beschrijving