| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of the water-catalyzed reaction of chlonitromethane with the OH radical
|
Kosmas, Agnie M.
|
|
2013
|
1019 |
C |
p. 18-22
5 p.
|
artikel
|
| 2 |
A detailed study on thiocarbonyl ene reactions
|
Yuan, Liwei
|
|
2013
|
1019 |
C |
p. 71-77
7 p.
|
artikel
|
| 3 |
Adsorption and dissociation of H2O on Au(111) surface: A DFT study
|
Liu, Ruiqiu
|
|
2013
|
1019 |
C |
p. 141-145
5 p.
|
artikel
|
| 4 |
An approximate approach to calculate the potential acting on an electron in a molecule and construct the molecular face
|
Du, Xia
|
|
2013
|
1019 |
C |
p. 61-70
10 p.
|
artikel
|
| 5 |
A theoretical study of the conformation and dynamic properties of 1,5-benzodiazepines and their derivatives
|
Claramunt, Rosa M.
|
|
2013
|
1019 |
C |
p. 108-115
8 p.
|
artikel
|
| 6 |
Computational calculation of absolute aqueous pK a values for phenols
|
Cunningham, Ian D.
|
|
2013
|
1019 |
C |
p. 55-60
6 p.
|
artikel
|
| 7 |
Computational studies of dative bond containing heterocyclic ring structures
|
De Silva, Chamila C.
|
|
2013
|
1019 |
C |
p. 78-84
7 p.
|
artikel
|
| 8 |
Computational study of carbon–hydrogen bond deprotonation by alkali metal superbases
|
Pardue, Daniel B.
|
|
2013
|
1019 |
C |
p. 85-93
9 p.
|
artikel
|
| 9 |
Computational study of oxalyl, thioyl and selenoyl dichloride: Failure of post-HF single-reference wavefunction theory
|
Khan, Mosammat S.
|
|
2013
|
1019 |
C |
p. 132-136
5 p.
|
artikel
|
| 10 |
Computational study on the radical reaction C4H+C4H10
|
Yu, Ang-yang
|
|
2013
|
1019 |
C |
p. 101-107
7 p.
|
artikel
|
| 11 |
DFT investigation of the intermolecular interactions of a thieno-separated tricyclic guanine analog with gold nanoclusters
|
Zhang, Laibin
|
|
2013
|
1019 |
C |
p. 1-10
10 p.
|
artikel
|
| 12 |
DFT studies on trinitromethyl- or dinitromethyl-modified derivatives of RDX and β-HMX
|
Pan, Yong
|
|
2013
|
1019 |
C |
p. 116-124
9 p.
|
artikel
|
| 13 |
DFT/TD-DFT studies on structural and spectroscopic properties of metalloporphyrin complexes: A design of ruthenium porphyrin photosensitizer
|
Zhang, Ming-Jing
|
|
2013
|
1019 |
C |
p. 94-100
7 p.
|
artikel
|
| 14 |
Editorial Board
|
|
|
2013
|
1019 |
C |
p. IFC-
1 p.
|
artikel
|
| 15 |
Improvement of antioxidative activity of resveratrol by elongating conjugated chain: A DFT theoretical study
|
Lu, Lilin
|
|
2013
|
1019 |
C |
p. 39-47
9 p.
|
artikel
|
| 16 |
Pd/Au(100) alloy for vinyl acetate synthesis: Effects of surface properties on reagents adsorption
|
Zhang, Minhua
|
|
2013
|
1019 |
C |
p. 33-38
6 p.
|
artikel
|
| 17 |
Permanent dipole moments and energies of excited states from density functional theory compared with coupled cluster predictions: Case of para-nitroaniline
|
Mikhailov, Ivan A.
|
|
2013
|
1019 |
C |
p. 23-32
10 p.
|
artikel
|
| 18 |
The effect of hydrogen passivation on Si nanocrystals: Surface and spin states
|
Mayfield, Cedric L.
|
|
2013
|
1019 |
C |
p. 125-131
7 p.
|
artikel
|
| 19 |
The 3 3 Σ g + state of Cs2 molecule
|
Hu, Xue-Tao
|
|
2013
|
1019 |
C |
p. 137-140
4 p.
|
artikel
|
| 20 |
Theoretical investigation on the Pt(ІІ)-catalyzed tandem migration reactions of propargylic carboxylates
|
Han, Ling-Li
|
|
2013
|
1019 |
C |
p. 11-17
7 p.
|
artikel
|
| 21 |
Theoretical study on thermal decomposition kinetics of allyl formates in the gas phase
|
Mora, José R.
|
|
2013
|
1019 |
C |
p. 48-54
7 p.
|
artikel
|
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