| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments
|
Sun, Liuqing
|
|
|
1216 |
C |
p.
|
artikel
|
| 2 |
Adsorption of ammonia ( NH 3 ) on palladium oxide (PdO) surface (001): Ab initio study
|
Mbakou-Mbodo, C.A.
|
|
|
1216 |
C |
p.
|
artikel
|
| 3 |
An examination of the reaction pathways of XO + O → X + O2 (X = Br and I)
|
Naskar, S.
|
|
|
1216 |
C |
p.
|
artikel
|
| 4 |
Conformation and structural features of diuron and irgarol: Insights from quantum chemistry calculations
|
Bouchouireb, Zakaria
|
|
|
1216 |
C |
p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
|
1216 |
C |
p.
|
artikel
|
| 6 |
Electronic structure of hafnium monocarbide (HfC) and its ion (HfC+)
|
Bhattacharyya, Soumen
|
|
|
1216 |
C |
p.
|
artikel
|
| 7 |
Elucidating photolysis mechanisms of ketamine by quantum chemical calculations
|
Shen, Yifan
|
|
|
1216 |
C |
p.
|
artikel
|
| 8 |
Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm
|
Wilson, Steven A.
|
|
|
1216 |
C |
p.
|
artikel
|
| 9 |
Favipiravir attachment to a conical nanocarbon: DFT assessments of the drug delivery approach
|
Harismah, K.
|
|
|
1216 |
C |
p.
|
artikel
|
| 10 |
First-principles investigation of Hydroxycarbamide anticancer drug delivery by X12N12 (X = B, Al, Ga) fullerene nanostructures: A DFT, NBO and QTAIM analysis
|
Shamima Khanom, Mst.
|
|
|
1216 |
C |
p.
|
artikel
|
| 11 |
Hyperfine structures and the field effects of the heterohalogen fluorides in the vibronic ground state
|
Shao, Xuping
|
|
|
1216 |
C |
p.
|
artikel
|
| 12 |
Metal-fullerene assisted adsorption of dichlorosilane: DFT assessments
|
Sun, Yang
|
|
|
1216 |
C |
p.
|
artikel
|
| 13 |
Over 1000 nm photoresponse with cyclopentadithiophene-based non-fullerene acceptors for efficient organic solar cells
|
Rafique, Arooza
|
|
|
1216 |
C |
p.
|
artikel
|
| 14 |
The first principle study of chalcogen bonds, pnicogen bond and their mutual effects in a set of complexes between the triazine with SHF and PH2F ligands
|
Ranjbar, Mahdiyeh
|
|
|
1216 |
C |
p.
|
artikel
|
| 15 |
Theoretical study of carbon nanotubes as candidates for active layer in solar cells
|
Wojtkiewicz, Jacek
|
|
|
1216 |
C |
p.
|
artikel
|
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