| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of the lowest-lying electronic states of the LiAs molecule
|
de Lima Batista, Ana Paula
|
|
2013
|
1009 |
C |
p. 17-23
7 p.
|
artikel
|
| 2 |
A computational study on the possible role of oxygen in the oxidation of methionine and dimethylsulfide initiated by OH radicals
|
Xipsiti, Chara
|
|
2013
|
1009 |
C |
p. 24-29
6 p.
|
artikel
|
| 3 |
A density functional theory study of the mechanisms of oxidation of ethylene by technetium oxo complexes
|
Aniagyei, Albert
|
|
2013
|
1009 |
C |
p. 70-80
11 p.
|
artikel
|
| 4 |
Alkali metal induced effects on coadsorbed carbon monoxide on Co(0001): A density functional theory study
|
Ma, S.H.
|
|
2013
|
1009 |
C |
p. 55-59
5 p.
|
artikel
|
| 5 |
Arsenic clusters As n (n =6–16) and their anions: Structures, thermochemistry, and electron affinities
|
Bai, Xue
|
|
2013
|
1009 |
C |
p. 94-102
9 p.
|
artikel
|
| 6 |
A theoretical survey on the D7d [84]fullerene, a fullerene with two heptagon rings
|
Badri, Zahra
|
|
2013
|
1009 |
C |
p. 103-107
5 p.
|
artikel
|
| 7 |
Benchmark calculations of density functionals for organothiol adsorption on gold surfaces
|
Ciriaco, Fulvio
|
|
2013
|
1009 |
C |
p. 60-69
10 p.
|
artikel
|
| 8 |
CO2 adsorption and activation over medium sized Cu n (n =7, 13 and 19) clusters: A density functional study
|
Gautam, Seema
|
|
2013
|
1009 |
C |
p. 8-16
9 p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
2013
|
1009 |
C |
p. IFC-
1 p.
|
artikel
|
| 10 |
Estimating the stability and reactivity of acyclic and cyclic mono-heteroatom substituted germylenes: A density functional theory investigation
|
Sojoudi, A.
|
|
2013
|
1009 |
C |
p. 81-85
5 p.
|
artikel
|
| 11 |
High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
|
Zubieta, Carolina
|
|
2013
|
1009 |
C |
p. 1-7
7 p.
|
artikel
|
| 12 |
Parameterization of the hydration free energy computations for organic solutes in the framework of the implicit solvent model with the nonuniform dielectric function
|
Grigoriev, Fedor
|
|
2013
|
1009 |
C |
p. 50-54
5 p.
|
artikel
|
| 13 |
Theoretical design of new very potent free radical scavengers
|
Lespade, Laure
|
|
2013
|
1009 |
C |
p. 108-114
7 p.
|
artikel
|
| 14 |
Theoretical studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reaction of ethyl acetate
|
Saheb, Vahid
|
|
2013
|
1009 |
C |
p. 43-49
7 p.
|
artikel
|
| 15 |
Theoretical studies on the pentaatomic planar tetracoordinate carbon molecules CGa3Si and CGa3Si−
|
Zhou, Ke
|
|
2013
|
1009 |
C |
p. 30-34
5 p.
|
artikel
|
| 16 |
Theoretical study of electronic structures and optoelectronic properties of blue emitting heteroleptic Iridium(III) complexes containing 1,1-dithiolates
|
Srivastava, Ruby
|
|
2013
|
1009 |
C |
p. 35-42
8 p.
|
artikel
|
| 17 |
Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
|
Badenes, María P.
|
|
2013
|
1009 |
C |
p. 86-93
8 p.
|
artikel
|
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