| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate spectroscopic calculations of the 12 Λ-S and 25Ω states of the NH radical including the spin-orbit coupling effect
|
Song, Ziyue
|
|
2016
|
1093 |
C |
p. 81-90
10 p.
|
artikel
|
| 2 |
Aggregation of metal-free organic sensitizers on TiO2(101) surface for use in dye-sensitized solar cells: A computational investigation
|
Fan, Wen-Jie
|
|
2016
|
1093 |
C |
p. 1-8
8 p.
|
artikel
|
| 3 |
A theoretical study on pyridine gold (III) complexes AuCl3 (Hpm) and AuCl2 (pm) targeting purine bases and cysteine
|
He, Yanhua
|
|
2016
|
1093 |
C |
p. 20-28
9 p.
|
artikel
|
| 4 |
Density functional study of O2 molecule and O atom adsorption on α-U(001) surface
|
Huang, Shan-Qisong
|
|
2016
|
1093 |
C |
p. 91-97
7 p.
|
artikel
|
| 5 |
DFT study of the molecular structure of 4,6-diaryl-2-oxo-1,2,3,4-tetrahydropyrimidines
|
Memarian, Hamid Reza
|
|
2016
|
1093 |
C |
p. 9-19
11 p.
|
artikel
|
| 6 |
Diazomethane addition to sumanene as a subfullerene structure: A theoretical mechanistic study
|
Reisi-Vanani, Adel
|
|
2016
|
1093 |
C |
p. 40-47
8 p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
2016
|
1093 |
C |
p. IFC-
1 p.
|
artikel
|
| 8 |
Quantum chemical evaluation of the corrosion inhibition of novel aromatic hydrazide derivatives on mild steel in hydrochloric acid
|
Sulaiman, Kazeem O.
|
|
2016
|
1093 |
C |
p. 73-80
8 p.
|
artikel
|
| 9 |
Quantum mechanical studies of the CH3O2 +HO2 reaction
|
Drougas, Evangelos
|
|
2016
|
1093 |
C |
p. 98-103
6 p.
|
artikel
|
| 10 |
Reactivity of higher technetium carbonyls in CO replacement: A quantum chemical analysis
|
Sidorenko, G.V.
|
|
2016
|
1093 |
C |
p. 55-66
12 p.
|
artikel
|
| 11 |
The E/Z selectivity in gas phase Wittig reaction of non-stabilized, semi-stabilized and stabilized Me3P and Ph3P phosphorus ylides with monocyclic ketone: A computational study
|
Jarwal, Nisha
|
|
2016
|
1093 |
C |
p. 29-39
11 p.
|
artikel
|
| 12 |
Theoretical investigation of the doublet electronic states of Sr35Cl and Sr79Br molecules
|
Adem, Z.
|
|
2016
|
1093 |
C |
p. 48-54
7 p.
|
artikel
|
| 13 |
Theoretical study of chemisorption of hydrogen atoms on (5, 5) silicon carbide nanotubes with and without Stone-Wales defects
|
Zhang, Fuwei
|
|
2016
|
1093 |
C |
p. 67-72
6 p.
|
artikel
|
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