| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on the recognition of α-amino acid derivatives by chiral uranyl–salen
|
Forte, Giuseppe
|
|
2015
|
1068 |
C |
p. 8-12
5 p.
|
artikel
|
| 2 |
A simple way to predict vibrational zero point energy of organophosphorus (III) compounds
|
Rahal, Mahmoud
|
|
2015
|
1068 |
C |
p. 13-20
8 p.
|
artikel
|
| 3 |
Comparative hydrogen adsorption on the pure Al and mixed Al–Si nano clusters: A first principle DFT study
|
Arab, Ali
|
|
2015
|
1068 |
C |
p. 52-56
5 p.
|
artikel
|
| 4 |
Computational investigation on NO3-initiated degradation of p,p′-DDE in atmosphere: Mechanism and kinetics
|
Li, Yunfeng
|
|
2015
|
1068 |
C |
p. 21-29
9 p.
|
artikel
|
| 5 |
Computational study on aromaticity and resonance structures of substituted BODIPY derivatives
|
Menges, Nurettin
|
|
2015
|
1068 |
C |
p. 117-122
6 p.
|
artikel
|
| 6 |
Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled by topological analysis
|
Boucher, Benoît
|
|
2015
|
1068 |
C |
p. 134-141
8 p.
|
artikel
|
| 7 |
DFT and MP2 study of the effects of mutations on the binding of ligands within the SULT1A3 active site
|
Bigler, Diana J.
|
|
2015
|
1068 |
C |
p. 63-71
9 p.
|
artikel
|
| 8 |
DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT)
|
Umadevi, V.
|
|
2015
|
1068 |
C |
p. 149-159
11 p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
2015
|
1068 |
C |
p. IFC-
1 p.
|
artikel
|
| 10 |
Electron affinity calculation for selected PAHs using DFT: Effect of cyclopenta ring fusion and aromaticity
|
Mishra, P.M.
|
|
2015
|
1068 |
C |
p. 165-171
7 p.
|
artikel
|
| 11 |
Electronic structure and thermochemical properties of neutral and anionic rhodium clusters Rh n , n =2–13. Evolution of structures and stabilities of binary clusters Rh m M (M=Fe, Co, Ni; m =1–6)
|
Hang, Tran Dieu
|
|
2015
|
1068 |
C |
p. 30-41
12 p.
|
artikel
|
| 12 |
Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule
|
Elmoussaoui, Soumaya
|
|
2015
|
1068 |
C |
p. 42-46
5 p.
|
artikel
|
| 13 |
First-principles study on stability and magnetism of MAl n (n =2–12; M=Cr, Mn, Fe, Co, Ni, Cu, Zn) clusters
|
Ma, Zhi-wei
|
|
2015
|
1068 |
C |
p. 88-96
9 p.
|
artikel
|
| 14 |
Further studies into the photodissociation pathways of phenylperoxyl radicals
|
He, Xin
|
|
2015
|
1068 |
C |
p. 104-108
5 p.
|
artikel
|
| 15 |
Mechanism of palladium(II)-catalyzed reaction between styrene and carbazole
|
Zhu, Yuan-qiang
|
|
2015
|
1068 |
C |
p. 47-51
5 p.
|
artikel
|
| 16 |
Molecular dynamic simulation of high-quality hydrogen storage in pillared bilayer graphene bubble structure
|
Jiang, Hao
|
|
2015
|
1068 |
C |
p. 97-103
7 p.
|
artikel
|
| 17 |
On the catalytic role of IrO n +(n =0–2) in the oxygen transport activation of N2O by H2: A density functional study
|
Zhang, Jianhui
|
|
2015
|
1068 |
C |
p. 160-164
5 p.
|
artikel
|
| 18 |
Performance of the M06 family of functionals in predicting the charge transfer transition energies of molecular complexes of TCNE with a series of methylated indoles
|
Tiwary, Amit S.
|
|
2015
|
1068 |
C |
p. 123-127
5 p.
|
artikel
|
| 19 |
Polymer folding via external potentials in ab-initio calculations
|
Santamaria, Ruben
|
|
2015
|
1068 |
C |
p. 72-80
9 p.
|
artikel
|
| 20 |
Slow homolytic substitution reactions at selenium: 2-Selenabicyclo[1.1.1]pentane
|
Wallace, Claire M.
|
|
2015
|
1068 |
C |
p. 128-133
6 p.
|
artikel
|
| 21 |
The analytical model of the C60 equilibrium intercalation by impurity molecules
|
Trifonov, N. Yu
|
|
2015
|
1068 |
C |
p. 57-62
6 p.
|
artikel
|
| 22 |
The electronic configurations of LnX (Ln=La–Eu, X=O, S, Se, Te): A FON–DFT investigation
|
Xu, Wei
|
|
2015
|
1068 |
C |
p. 81-87
7 p.
|
artikel
|
| 23 |
Theoretical study on the azido-cyclization of 3,6-diazido-1,2,4,5-tetrazine (DAT) with the dimethylsulfoxide (DMSO) solvent
|
He, Piao
|
|
2015
|
1068 |
C |
p. 142-148
7 p.
|
artikel
|
| 24 |
The strong effect of substituents on the carbonyl reduction in graphene oxide: A DFT study
|
Zhao, Wen-Hua
|
|
2015
|
1068 |
C |
p. 1-7
7 p.
|
artikel
|
| 25 |
Unexpected electron acceptor behavior of the 1,3,4-thiadiazole oligomer, a DFT study
|
Sánchez-Bojorge, Nora-Aydee
|
|
2015
|
1068 |
C |
p. 109-116
8 p.
|
artikel
|
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