| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio electronic structure investigation of protonated mixed rare gas dimers [NeHHe]+, [ArHHe]+ and [ArHNe]+
|
Koner, Debasish
|
|
2012
|
1000 |
C |
p. 19-25
7 p.
|
artikel
|
| 2 |
Adsorption of CO on pure and mixed clusters of tin and germanium up to five atoms: A theoretical study
|
Samanta, Pabitra Narayan
|
|
2012
|
1000 |
C |
p. 42-51
10 p.
|
artikel
|
| 3 |
Can the protonation state of histidine residues be determined from molecular dynamics simulations?
|
Uranga, Jon
|
|
2012
|
1000 |
C |
p. 75-84
10 p.
|
artikel
|
| 4 |
2,4-Diazido-5-iodo-pyrimidine crystal under high pressure: A comparison of DFT and DFT-D studies
|
Liu, Yan
|
|
2012
|
1000 |
C |
p. 60-69
10 p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
2012
|
1000 |
C |
p. IFC-
1 p.
|
artikel
|
| 6 |
Electrical characteristics of Au substituted 2,6-Bis-phenylethynyl-dithieno[3,2-b;2′,3′-d]thiophene (BPDTT) molecule against external electric fields: A quantum chemical and charge density study
|
Jothi, M.
|
|
2012
|
1000 |
C |
p. 10-18
9 p.
|
artikel
|
| 7 |
Exploring the electronic and magnetic properties of C60 fullerene dimers with ladderane-like hexagonal bridges
|
Anafcheh, Maryam
|
|
2012
|
1000 |
C |
p. 85-91
7 p.
|
artikel
|
| 8 |
Insight into the nature of the interactions of pyridine, funan and thiophene with LiNH2
|
Wu, Junyong
|
|
2012
|
1000 |
C |
p. 52-59
8 p.
|
artikel
|
| 9 |
Studies of the formation of N-substituted pyridinium mesylates: A theoretical approach
|
Nowacki, Andrzej
|
|
2012
|
1000 |
C |
p. 33-41
9 p.
|
artikel
|
| 10 |
The adsorption and dissociation of H2S on the oxygen-deficient ZnO ( 1 0 1 ¯ 0 ) surface: A density functional theory study
|
Ling, Lixia
|
|
2012
|
1000 |
C |
p. 26-32
7 p.
|
artikel
|
| 11 |
Theoretical descriptors response to the calculations of the relative pK a values of some boronic acids in aqueous solution: A DFT study
|
Kheirjou, Somayyeh
|
|
2012
|
1000 |
C |
p. 1-5
5 p.
|
artikel
|
| 12 |
Theoretical investigation on the saturated hydrides of F5F7–C60 with in-out isomerism
|
Gan, Li-Hua
|
|
2012
|
1000 |
C |
p. 6-9
4 p.
|
artikel
|
| 13 |
Trifurcation of the reaction pathway
|
Harabuchi, Yu
|
|
2012
|
1000 |
C |
p. 70-74
5 p.
|
artikel
|
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