| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative chemisorption study of acrylic, vinyl acetic, fumaric, maleic and tartaric acid on Si(100)2×1 by van der Waals corrected DFT
|
Carbone, Marilena
|
|
2015
|
1073 |
C |
p. 106-115
10 p.
|
artikel
|
| 2 |
A comparison of methane activation on catalysts Pt2 and PtNi
|
Wang, Ruirui
|
|
2015
|
1073 |
C |
p. 94-101
8 p.
|
artikel
|
| 3 |
A DFT and TDDFT investigation of interactions between 1-hydroxypyrene and aromatic amino acids
|
Kaya, Tülay
|
|
2015
|
1073 |
C |
p. 9-19
11 p.
|
artikel
|
| 4 |
A quantum chemical study of unexpected reaction of α-chloroacyl chlorides with 1,2-dichloroethylene in the presence of aluminum chloride
|
Shagun, Vladimir A.
|
|
2015
|
1073 |
C |
p. 116-122
7 p.
|
artikel
|
| 5 |
Computational modelling of gold complexes using density functional theory
|
Mohammadnejad, Sima
|
|
2015
|
1073 |
C |
p. 45-54
10 p.
|
artikel
|
| 6 |
Computational study on the aminolysis mechanism of 4,4-dimethyl-2-vinyl-2-oxazolin-5-one with methylamine
|
Chen, Rong
|
|
2015
|
1073 |
C |
p. 84-93
10 p.
|
artikel
|
| 7 |
DFT study of reductive functionalization in cis and trans cobalt–methyl–bipyridine complexes
|
Teaw, Shannon L.
|
|
2015
|
1073 |
C |
p. 102-105
4 p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
2015
|
1073 |
C |
p. IFC-
1 p.
|
artikel
|
| 9 |
Influence of the functionalization of imidazole on its CO2 uptake efficiency. A theoretical contribution
|
Salah, M.
|
|
2015
|
1073 |
C |
p. 1-8
8 p.
|
artikel
|
| 10 |
Information entropy of oxygen allotropes. A still open discussion about the closed form of ozone
|
Sabirov, Denis Sh.
|
|
2015
|
1073 |
C |
p. 61-66
6 p.
|
artikel
|
| 11 |
Multi-reference character and Ce 4f orbital contributions in terminal multiple CeZ bonds of Cp2CeZ (Z=CH2, CH−, NH, O, F+) complexes
|
Mooßen, Oliver
|
|
2015
|
1073 |
C |
p. 34-44
11 p.
|
artikel
|
| 12 |
Reaction mechanisms of transition-metal-catalyzed azide–alkyne cycloaddition “click” reactions: A DFT investigation
|
Ikhlef, Djamila
|
|
2015
|
1073 |
C |
p. 131-138
8 p.
|
artikel
|
| 13 |
Structure and bonding analysis of germanones [(Eind)2GeO], [((Tbt))(Tip)GeO] and [R2GeO] (R=Me, Ph): Significance of the dispersion interactions
|
Pandey, Krishna K.
|
|
2015
|
1073 |
C |
p. 20-26
7 p.
|
artikel
|
| 14 |
Studies on spin state preferences in Fe(II) complexes
|
Bleda, Erdi A.
|
|
2015
|
1073 |
C |
p. 139-148
10 p.
|
artikel
|
| 15 |
The competition between H2O and CO2 adhesion at reservoir conditions: A DFT study of simple mineral models and the entropy, ZPE, dispersion and T, P variations
|
Sølling, T.I.
|
|
2015
|
1073 |
C |
p. 55-60
6 p.
|
artikel
|
| 16 |
Theoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage
|
Posligua, V.
|
|
2015
|
1073 |
C |
p. 75-83
9 p.
|
artikel
|
| 17 |
Theoretical investigation on electronic, optical, and charge transport properties of new anthracene derivatives
|
Touhami, A.
|
|
2015
|
1073 |
C |
p. 123-130
8 p.
|
artikel
|
| 18 |
Theoretical study on the structure and cation–anion interaction of triethylammonium chloroaluminate ionic liquid
|
Liu, Xinghua
|
|
2015
|
1073 |
C |
p. 67-74
8 p.
|
artikel
|
| 19 |
Thermodynamic data of known volatile organic compounds (VOCs) in Rosmarinus officinalis: Implications for forest fire modeling
|
Osmont, Antoine
|
|
2015
|
1073 |
C |
p. 27-33
7 p.
|
artikel
|
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