| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption studies of air pollutants on α-SbP with density functional theory
|
Li, Dong
|
|
|
142 |
11 |
|
artikel
|
| 2 |
A theoretical study for spin-dependent hydrogen abstraction by non-heme FeIVO complexes based on DFT potential energy surfaces
|
Park, Sumin
|
|
|
142 |
11 |
|
artikel
|
| 3 |
Binding patterns of derivatives of fisetin and chrysin to the enzyme complex cyclin-dependent kinase 6/cyclin D
|
Sarma, Srutishree
|
|
|
142 |
11 |
|
artikel
|
| 4 |
DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine
|
Benabila, Nabila
|
|
|
142 |
11 |
|
artikel
|
| 5 |
Experimental spectroscopic and molecular docking investigations of the anticancer drugs aprepitant and capecitabine
|
Ramana, P. Venkata
|
|
|
142 |
11 |
|
artikel
|
| 6 |
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency
|
Vincent, Mark A.
|
|
|
142 |
11 |
|
artikel
|
| 7 |
N- and C-diallyl monomers of new structural types in radical polymerization: theoretical study on the mechanism of reaction
|
Gorbunova, Marina
|
|
|
142 |
11 |
|
artikel
|
| 8 |
On the decomposition mechanism of propanal: rate constants evaluation and kinetic simulations
|
Della Libera, Andrea
|
|
|
142 |
11 |
|
artikel
|
| 9 |
QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)]
|
Hamza, Noorhan Ali
|
|
|
142 |
11 |
|
artikel
|
| 10 |
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach
|
Montorsi, Francesco
|
|
|
142 |
11 |
|
artikel
|
| 11 |
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters
|
Li, Zhi
|
|
|
142 |
11 |
|
artikel
|
| 12 |
Thermodynamic investigation on ion structure and conductivity of LiF–NdF3 molten salt
|
Fu, ZanHui
|
|
|
142 |
11 |
|
artikel
|
| 13 |
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight
|
Zhang, Zhengyi
|
|
|
142 |
11 |
|
artikel
|
| 14 |
Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: the example of p-coumaric acid
|
Guerrini, Michele
|
|
|
142 |
11 |
|
artikel
|
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