| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Chiral penta-graphene nanotubes: Structure, bonding and electronic properties
|
Quijano-Briones, J.J.
|
|
2017
|
1108 |
C |
p. 70-75
6 p.
|
article
|
| 2 |
Editorial Board
|
|
|
2017
|
1108 |
C |
p. IFC-
1 p.
|
article
|
| 3 |
Electronic structure calculation of the MgAlk (Alk=K, Rb, Cs) molecules for laser cooling experiments
|
Houalla, Dunia
|
|
2017
|
1108 |
C |
p. 103-110
8 p.
|
article
|
| 4 |
Epimeric and anomeric relationship of octyl-α-d-gluco/galactosides: Insight from density functional theory and atom in molecules studies
|
Ahmadi, Sara
|
|
2017
|
1108 |
C |
p. 93-102
10 p.
|
article
|
| 5 |
Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: A relativistic DFT study
|
Qu, Ning
|
|
2017
|
1108 |
C |
p. 29-39
11 p.
|
article
|
| 6 |
On the stability of clusters containing all-cis 1,2,3,4,5,6-hexafluorocyclohexane
|
McDowell, Sean A.C.
|
|
2017
|
1108 |
C |
p. 18-22
5 p.
|
article
|
| 7 |
On the structure of the H2CO-HNO dimer: Planar or orthogonal?
|
Karpfen, Alfred
|
|
2017
|
1108 |
C |
p. 10-17
8 p.
|
article
|
| 8 |
Photoinduced electron transfer from aromatic amino acids to the excited isoalloxazine in single mutated flavin mononucleotide binding proteins: Effect of the dimer formation on the rate and the electrostatic energy inside the proteins
|
Nunthaboot, Nadtanet
|
|
2017
|
1108 |
C |
p. 1-9
9 p.
|
article
|
| 9 |
Predicting standard reduction potential for anticancer Au(III)-complexes: A DFT study
|
Sánchez Delgado, G.Y.
|
|
2017
|
1108 |
C |
p. 86-92
7 p.
|
article
|
| 10 |
Quantum investigation into intermolecular interactions between bisphenol A and 2-vinyl/4-vinylpyridine: Theoretical insight into molecular imprinting complexes
|
Zhang, Panpan
|
|
2017
|
1108 |
C |
p. 76-85
10 p.
|
article
|
| 11 |
Relativistic rotation-vibrational energies for the CP molecule
|
Jia, Chun-Sheng
|
|
2017
|
1108 |
C |
p. 57-62
6 p.
|
article
|
| 12 |
Systematic search of conformations of five tetrapeptides and a divide and conquer strategy for the predictions of peptide structures
|
Yang, Bing
|
|
2017
|
1108 |
C |
p. 40-49
10 p.
|
article
|
| 13 |
TD-DFT benchmark: Excited states of atoms and atomic ions
|
Gronowski, Marcin
|
|
2017
|
1108 |
C |
p. 50-56
7 p.
|
article
|
| 14 |
The electronic and structural responses of B12N12 nanocage toward the adsorption of some nonpolar X2 molecules: X=(Li, Be, B, N, O, F, Cl, Br, I): A DFT approach
|
Bahrami, Aidin
|
|
2017
|
1108 |
C |
p. 63-69
7 p.
|
article
|
| 15 |
Theoretical investigation of the molecular properties of PtBO and PdBO
|
Moon, Jiwon
|
|
2017
|
1108 |
C |
p. 23-28
6 p.
|
article
|
Journal description