| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Aggregation of a Zn(II)-salen complex: Theoretical study of structure and spectra
|
Consiglio, Giuseppe
|
|
2015
|
1067 |
C |
p. 1-6
6 p.
|
artikel
|
| 2 |
An alternative methodology to assess the quality of empirical potentials for small gold clusters
|
Mancera, Luis A.
|
|
2015
|
1067 |
C |
p. 24-32
9 p.
|
artikel
|
| 3 |
Antioxidative Potency and UV–Vis spectra features of the compounds resulting from the chelation of Fe2+ by Caffeic Acid Phenethyl Ester and two of its derivatives
|
Holtomo, O.
|
|
2015
|
1067 |
C |
p. 135-147
13 p.
|
artikel
|
| 4 |
Computational study of the reaction of dimethyl carbonate with methyl amine on Zn4O4 cluster
|
Samuilov, Alexander Y.
|
|
2015
|
1067 |
C |
p. 33-39
7 p.
|
artikel
|
| 5 |
Density Functional Theory (DFT) study on the pyrolysis of cellulose: The pyran ring breaking mechanism
|
Zhang, Minhua
|
|
2015
|
1067 |
C |
p. 13-23
11 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2015
|
1067 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study
|
Francuski, Bojana M.
|
|
2015
|
1067 |
C |
p. 93-102
10 p.
|
artikel
|
| 8 |
First-principles study of the electronic transport properties of a dihydroazulene-based molecular optical switch
|
Chen, Wei
|
|
2015
|
1067 |
C |
p. 114-118
5 p.
|
artikel
|
| 9 |
Influence of a β-OH substituent on SN2 reactions of fluoroethane: Intramolecular hydrogen bonding catalysis or inhibition? A theoretical study
|
Ahmadi, Ali A.
|
|
2015
|
1067 |
C |
p. 71-83
13 p.
|
artikel
|
| 10 |
Inquiry of the reaction paths in thermal retro-Diels–Alder reactions in the gas phase: Theoretical study on the concerted and stepwise elimination mechanisms of cyclohexenes
|
Ramirez, Beatriz
|
|
2015
|
1067 |
C |
p. 103-113
11 p.
|
artikel
|
| 11 |
Introduction and theoretical investigation of new azafullerene structures with nitrogen belts
|
Nekoei, A.-Reza
|
|
2015
|
1067 |
C |
p. 148-157
10 p.
|
artikel
|
| 12 |
Mechanism of methylene oxidation on Pt catalysts: A DFT study
|
Niu, Juntian
|
|
2015
|
1067 |
C |
p. 40-47
8 p.
|
artikel
|
| 13 |
On the 6- and 7-substituted chromone system. A computational study
|
Karpińska, Grażyna
|
|
2015
|
1067 |
C |
p. 158-163
6 p.
|
artikel
|
| 14 |
Simple models for predicting correlation energy
|
Is̆tvanková, Zuzana
|
|
2015
|
1067 |
C |
p. 64-70
7 p.
|
artikel
|
| 15 |
Solubility prediction of bio-oil derived chemicals in aqueous media by Localized Molecular Orbital-Energy Decomposition Analysis (LMO-EDA) and COSMO-RS predictions
|
Bharti, Anand
|
|
2015
|
1067 |
C |
p. 48-59
12 p.
|
artikel
|
| 16 |
The effect of density functional dispersion correction (DFT-D3) on lignans
|
Sandberg, Thomas
|
|
2015
|
1067 |
C |
p. 60-63
4 p.
|
artikel
|
| 17 |
Theoretical calculation of the maximum absorption wavelength for Cyanidin molecules with several methodologies
|
Sanchez-Bojorge, Nora-Aydee
|
|
2015
|
1067 |
C |
p. 129-134
6 p.
|
artikel
|
| 18 |
Theoretical studies of fluorine substituent effect on organic photo-sensitizers in dye sensitized solar cells
|
Hao, Li
|
|
2015
|
1067 |
C |
p. 119-128
10 p.
|
artikel
|
| 19 |
Theoretical study on the activity of hydrogen atom of imidazolium ring in ionic liquids
|
Guo, Yu-Hua
|
|
2015
|
1067 |
C |
p. 7-12
6 p.
|
artikel
|
| 20 |
W1CEP theory for computational thermochemistry
|
Heerdt, Gabriel
|
|
2015
|
1067 |
C |
p. 84-92
9 p.
|
artikel
|
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