| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A new perspective on quantifying electron localization and delocalization in molecular systems
|
Szczepanik, Dariusz W.
|
|
2016
|
1080 |
C |
p. 33-37
5 p.
|
artikel
|
| 2 |
Binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives as potential high energy materials
|
Rayne, Sierra
|
|
2016
|
1080 |
C |
p. 10-15
6 p.
|
artikel
|
| 3 |
Conformational transition of Aβ42 inhibited by a mimetic peptide. A molecular modeling study using QM/MM calculations and QTAIM analysis
|
Barrera Guisasola, Exequiel E.
|
|
2016
|
1080 |
C |
p. 56-65
10 p.
|
artikel
|
| 4 |
Density functional theory study of the structures and electronic properties of copper and sulfur doped copper clusters
|
Li, Cheng-Gang
|
|
2016
|
1080 |
C |
p. 47-55
9 p.
|
artikel
|
| 5 |
DFT study on deprotonation and protonation of porphyrins: How many protons can the porphyrin core take up?
|
Yin, Yao-Bing
|
|
2016
|
1080 |
C |
p. 38-46
9 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2016
|
1080 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
Structure and conformational dynamics of formamide molecule in the ground and lowest excited electronic states
|
Tukachev, Nickita V.
|
|
2016
|
1080 |
C |
p. 23-32
10 p.
|
artikel
|
| 8 |
Study on the electronic structures and optical absorption of F center in the SrO crystal with G 0 W 0–BSE
|
Ma, Changmin
|
|
2016
|
1080 |
C |
p. 79-83
5 p.
|
artikel
|
| 9 |
The nucleophilicity equalization principle and new algorithms for the evaluation of molecular nucleophilicity
|
Kaya, Savaş
|
|
2016
|
1080 |
C |
p. 72-78
7 p.
|
artikel
|
| 10 |
Theoretical predictions on structures and p-, s-orbital aromaticities of the Hg3B3 +/−/3−, Hg3B3X (X=Li, Na, and K) and Hg3B3Mg+ clusters
|
Jin, Biao
|
|
2016
|
1080 |
C |
p. 66-71
6 p.
|
artikel
|
| 11 |
Theoretical study of bis(N-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)ethanimidamidato)M complexes (M=Co, Ni, Cu, Zn, Pd, Cd): Structural, electronic and optical properties
|
Djebli, Yacine
|
|
2016
|
1080 |
C |
p. 16-22
7 p.
|
artikel
|
| 12 |
The substituent effect of the pentafluorophenyl groups on ruthenium-porphyrin-catalyzed intramolecular amidation of sulfamate ester: A DFT study
|
Lin, Xufeng
|
|
2016
|
1080 |
C |
p. 1-9
9 p.
|
artikel
|
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