| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Atomic charge and atomic dipole fluxes during stretching displacements in small molecules
|
Teodoro, Tiago Quevedo
|
|
2013
|
1005 |
C |
p. 58-67
10 p.
|
artikel
|
| 2 |
Density functional theory characterization of phosphate and sulfate adsorption on Fe-(hydr)oxide: Reactivity, pH effect, estimation of Gibbs free energies, and topological analysis of hydrogen bonds
|
Acelas, Nancy Y.
|
|
2013
|
1005 |
C |
p. 16-24
9 p.
|
artikel
|
| 3 |
DFT studies of ONO Schiff bases, their anions and diorganotin(IV) complexes: Tautomerism, NBO and AIM analysis
|
Naseh, Mohamad
|
|
2013
|
1005 |
C |
p. 53-57
5 p.
|
artikel
|
| 4 |
DNA adduct formation of mitomycin C. A test case for DFT calculations on model systems
|
Hume, Paul A.
|
|
2013
|
1005 |
C |
p. 9-15
7 p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
2013
|
1005 |
C |
p. IFC-
1 p.
|
artikel
|
| 6 |
Intramolecular cyclization reaction mechanism and regioselectivities of unsubstituted and benzene-substituted 4-penteniminyl radicals: A DFT investigation
|
Chi, Yu-juan
|
|
2013
|
1005 |
C |
p. 75-83
9 p.
|
artikel
|
| 7 |
Lithium binding in fluorinated phosphazene trimers
|
Benson, Michael T.
|
|
2013
|
1005 |
C |
p. 25-34
10 p.
|
artikel
|
| 8 |
On constitutional isomers and tautomers of oxadiazolones and their mono- and disulfur analogues (C2H2N2XY; X,Y=S,O)
|
Karpińska, Grażyna
|
|
2013
|
1005 |
C |
p. 35-44
10 p.
|
artikel
|
| 9 |
Polarizability, chemical hardness and ionization potential as descriptors to understand the mechanism of double proton transfer in acetamide dimer
|
Beg, Hasibul
|
|
2013
|
1005 |
C |
p. 1-8
8 p.
|
artikel
|
| 10 |
Theoretical investigation on the cylinder-shaped N66 cage
|
Zhou, Hongwei
|
|
2013
|
1005 |
C |
p. 68-74
7 p.
|
artikel
|
| 11 |
Theoretical study on the CH⋯NC hydrogen bond interaction in thiophene-based molecules
|
Luschtinetz, Regina
|
|
2013
|
1005 |
C |
p. 45-52
8 p.
|
artikel
|
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