| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study on the reaction mechanism and energetics of Markovnikov and anti-Markovnikov addition in alkyne hydrothiolation reactions
|
Jayasree, Elambalassery G.
|
|
2016
|
1098 |
C |
p. 13-21
9 p.
|
artikel
|
| 2 |
A DFT study on the functionalization of C60 fullerene with 1,2-benzoquinone
|
Khodam Hazrati, Mehrnoosh
|
|
2016
|
1098 |
C |
p. 63-69
7 p.
|
artikel
|
| 3 |
Computational calculations of substitution pattern effects on the optical properties of benzobis(thiadiazole) derivatives as near-infrared-emitting organic compounds
|
Tarsang, Ruangchai
|
|
2016
|
1098 |
C |
p. 31-40
10 p.
|
artikel
|
| 4 |
Construction of Pn10M sandwich compounds from Pn5 − and Pn5M (Pn=N-Bi; M=Li, Na, K, Be, Mg, Ca, Fe, Co and Ni): A theoretical assessment
|
Zhang, Mei
|
|
2016
|
1098 |
C |
p. 50-55
6 p.
|
artikel
|
| 5 |
Density functional theory basis set convergence of sulfuric acid-containing molecular clusters
|
Myllys, Nanna
|
|
2016
|
1098 |
C |
p. 1-12
12 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2016
|
1098 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
Electric and structural properties of polymeric graphite carbon nitride (g-C3N4): A Density Functional Theory study
|
Silva, Alexander M.
|
|
2016
|
1098 |
C |
p. 41-49
9 p.
|
artikel
|
| 8 |
First-principles study of the structural and electronic properties of graphene absorbed on MnO(111) surfaces
|
Ilyasov, Victor V.
|
|
2016
|
1098 |
C |
p. 22-30
9 p.
|
artikel
|
| 9 |
Removal of nitrate ion from water using boron nitride nanotubes: Insights from molecular dynamics simulations
|
Azamat, Jafar
|
|
2016
|
1098 |
C |
p. 56-62
7 p.
|
artikel
|
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