| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Absolute configuration of 1,5-diazepin-2-ones: A critical test case for density functional theory
|
Jahangir, Sajid
|
|
2014
|
1044 |
C |
p. 15-23
9 p.
|
artikel
|
| 2 |
Cascade cyclization of 1-(2-yl-3-phenylprop-2-enyl)-6-oxo-1,6-dihydropyridine-2-carbonitrile radical: Mechanistic insights from DFT study
|
Yuan, Lang
|
|
2014
|
1044 |
C |
p. 1-9
9 p.
|
artikel
|
| 3 |
Charge-transfer complexes of iodoform with 1,4-dioxane, -dithiane, and -diselenane: Theoretical electron density and energy decomposition analysis
|
Zhou, Fangfang
|
|
2014
|
1044 |
C |
p. 80-86
7 p.
|
artikel
|
| 4 |
Computational studies on gas phase polyborate anions
|
Beckett, Michael A.
|
|
2014
|
1044 |
C |
p. 74-79
6 p.
|
artikel
|
| 5 |
Computational study on the hydrogen transfer of H2O and O2 on Fe(II) porphyrazine
|
Xu, Yali
|
|
2014
|
1044 |
C |
p. 10-14
5 p.
|
artikel
|
| 6 |
DFT study of the rearrangement of 5-oxymethyl-1,3-oxathiolane-2-imine to thiiran-2-ylmethyl carbamate
|
Shiryaev, Vadim A.
|
|
2014
|
1044 |
C |
p. 87-93
7 p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
2014
|
1044 |
C |
p. IFC-
1 p.
|
artikel
|
| 8 |
Effect of metal doping, boron substitution and functional groups on hydrogen adsorption of MOF-5: A DFT-D study
|
Lotfi, R.
|
|
2014
|
1044 |
C |
p. 36-43
8 p.
|
artikel
|
| 9 |
Intramolecular interactions in polynorbornanes
|
Novak, Igor
|
|
2014
|
1044 |
C |
p. 62-65
4 p.
|
artikel
|
| 10 |
Kinetics and mechanism of the water-assisted reaction of NCO with CH3OH: A quantum chemical study
|
Du, Benni
|
|
2014
|
1044 |
C |
p. 55-61
7 p.
|
artikel
|
| 11 |
Quantum chemistry study on nonlinear optical properties of hemicyanine dye derivatives with different electron donor groups
|
Han, Kui
|
|
2014
|
1044 |
C |
p. 24-28
5 p.
|
artikel
|
| 12 |
Singlet–triplet separation induced by the Pseudo Jahn–Teller effect examples: The CX2 and NX2 + (X=H, Cl) molecules
|
Liu, Yang
|
|
2014
|
1044 |
C |
p. 94-100
7 p.
|
artikel
|
| 13 |
Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide
|
Sattayanon, Chanchai
|
|
2014
|
1044 |
C |
p. 29-35
7 p.
|
artikel
|
| 14 |
Theoretical study on the nickel(0)-mediated coupling of carbon dioxide and benzylidenecyclopropane: Mechanism and selectivity
|
Guo, Cai-Hong
|
|
2014
|
1044 |
C |
p. 44-54
11 p.
|
artikel
|
| 15 |
Water clusters (H2O) n [n =9–20] in external electric fields: Exotic OH stretching frequencies near breakdown
|
Bartolotti, Libero J.
|
|
2014
|
1044 |
C |
p. 66-73
8 p.
|
artikel
|
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