| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A hybrid MP2/DFT scheme for N-Nitroso-N-(2-chloroethyl)-N′-sulfamoylprolinate/β-cyclodextrin supramolecular structure: AIM, NBO analysis
|
Bouzitouna, Amel
|
|
2017
|
1100 |
C |
p. 18-27
10 p.
|
artikel
|
| 2 |
Algorithm for auto-generation of hindered internal rotation parameters for complex chemical systems
|
Le, Triet H.M.
|
|
2017
|
1100 |
C |
p. 61-69
9 p.
|
artikel
|
| 3 |
A theoretical study of carbon dioxide adsorption and activation on metal-doped (Fe, Co, Ni) carbon nanotube
|
Nguyen, Thi Thu Ha
|
|
2017
|
1100 |
C |
p. 46-51
6 p.
|
artikel
|
| 4 |
Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material
|
Altürk, Sümeyye
|
|
2017
|
1100 |
C |
p. 34-45
12 p.
|
artikel
|
| 5 |
Density functional theory study on the effect of OH and Cl adsorption on the surface structure of α-Fe2O3
|
Pang, Qin
|
|
2017
|
1100 |
C |
p. 91-101
11 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2017
|
1100 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
Effects of hydrogen bonding with H2O on the resonance Raman spectra of uracil and thymine
|
Sun, Shuai
|
|
2017
|
1100 |
C |
p. 70-82
13 p.
|
artikel
|
| 8 |
Fundamental relationships between elementary functionals in quantum chemistry. An application for H2 and H2 +
|
Peraza, Alexander
|
|
2017
|
1100 |
C |
p. 52-60
9 p.
|
artikel
|
| 9 |
Natural bond orbitals: Local sets showing minimal intra-pair correlations and minimal unpaired electron populations
|
Kyriakidou, Katerina
|
|
2017
|
1100 |
C |
p. 1-12
12 p.
|
artikel
|
| 10 |
New insight of the Mars-van Krevelen mechanism of the CO oxidation by gold catalyst on the ZnO(101) surface
|
Duan, Yin
|
|
2017
|
1100 |
C |
p. 28-33
6 p.
|
artikel
|
| 11 |
On the three-center orbital projection formalism within the electron density of delocalized bonds method
|
Szczepanik, Dariusz W.
|
|
2017
|
1100 |
C |
p. 13-17
5 p.
|
artikel
|
| 12 |
Theoretical study on the electronic structure properties of a PbS quantum dot adsorbed on TiO2 substrates and their role on solid-state devices
|
Díaz Rodríguez, T.G.
|
|
2017
|
1100 |
C |
p. 83-90
8 p.
|
artikel
|
Tijdschrift beschrijving