| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
An improved B3LYP method in the calculation of organic thermochemistry and reactivity
|
Lu, Lilin
|
|
2013
|
1015 |
C |
p. 64-71
8 p.
|
artikel
|
| 2 |
Characterization of structure and 1H NMR of methyl viologen encapsulated noria and substituted noria hosts from density functional theory
|
Peerannawar, Swarada R.
|
|
2013
|
1015 |
C |
p. 44-51
8 p.
|
artikel
|
| 3 |
Corrigendum to “Ab initio potential energy surface and rotationally inelastic collisions of hydroxide of lithium (LiH) with argon (Ar): State-to-state inelastic rotational cross section” [Comput. Theor. Chem. 993 (2012) 20–25]
|
Niane, Aliou
|
|
2013
|
1015 |
C |
p. 72-
1 p.
|
artikel
|
| 4 |
DFT studies for activation of C–H bond in methane by gas-phase Rh n + (n =1−3)
|
Liu, Yan-Yu
|
|
2013
|
1015 |
C |
p. 52-63
12 p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
2013
|
1015 |
C |
p. IFC-
1 p.
|
artikel
|
| 6 |
Effect of the chemical modifications of thiophene-based N3 dyes on the performance of dye-sensitized solar cells: A density functional theory study
|
Liu, Peng
|
|
2013
|
1015 |
C |
p. 8-14
7 p.
|
artikel
|
| 7 |
Nature of the steric Ω S, E R and E S ′ substituent constants. Comparison with the aid of NBO and STERIC analysis
|
Neuvonen, Kari
|
|
2013
|
1015 |
C |
p. 34-43
10 p.
|
artikel
|
| 8 |
Nitrogen-doped (6,0) carbon nanotubes: A comparative DFT study based on surface reactivity descriptors
|
Esrafili, Mehdi D.
|
|
2013
|
1015 |
C |
p. 1-7
7 p.
|
artikel
|
| 9 |
Relationship between stabilization energy and thermophysical properties of different imidazolium ionic liquids: DFT studies
|
Shukla, Madhulata
|
|
2013
|
1015 |
C |
p. 27-33
7 p.
|
artikel
|
| 10 |
Synergistic effect between 2-oleyl-1-oleylamidoethyl imidazoline ammonium methylsulfate and halide ion by molecular dynamics simulation
|
Guo, Ailing
|
|
2013
|
1015 |
C |
p. 21-26
6 p.
|
artikel
|
| 11 |
Xenon oxides, sulfides, and oxysulfides. A theoretical ab initio investigation
|
Papakondylis, Aristotle
|
|
2013
|
1015 |
C |
p. 15-20
6 p.
|
artikel
|
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