| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A theoretical study of the potential energy surface for the isomerization reaction of fluoranthene to aceanthrylene: Implications for combustion chemistry
|
Nguyen, Thanh-Binh
|
|
|
1196 |
C |
p.
|
artikel
|
| 2 |
Chemosensing nature of black phosphorene nanotube towards C14H9Cl5 and C10H5Cl7 molecules – A first-principles insight
|
Princy Maria, J.
|
|
|
1196 |
C |
p.
|
artikel
|
| 3 |
Collision-induced dissociation of protonated fentanyl: A DFT study
|
Lau, Justin Kai-Chi
|
|
|
1196 |
C |
p.
|
artikel
|
| 4 |
DFT study of Ni-doped graphene nanosheet as a drug carrier for multiple sclerosis drugs
|
Dastani, Najme
|
|
|
1196 |
C |
p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
|
1196 |
C |
p.
|
artikel
|
| 6 |
Effect of noble metal atoms on adsorption and electronic properties of graphene toward toxic gas
|
Qu, Yongfeng
|
|
|
1196 |
C |
p.
|
artikel
|
| 7 |
Hydrogen bonded complexes of rhodanine with H2X/CH3XH (X = O, S, Se)
|
Guin, Mridula
|
|
|
1196 |
C |
p.
|
artikel
|
| 8 |
Hydrogen bonding effects on acidity enhancement of barbiturates and their metabolites in gas and solution phase, a DFT study
|
Daneshfar, Maryam
|
|
|
1196 |
C |
p.
|
artikel
|
| 9 |
Investigation the role of single vacancy defected on the performance of born carbide nanotube as an aspirin drug sensor
|
Yang, Run
|
|
|
1196 |
C |
p.
|
artikel
|
| 10 |
Square-octagon arsenene nanosheet as chemical nanosensor for M-xylene and toluene – A DFT outlook
|
Jyothi, M.S.
|
|
|
1196 |
C |
p.
|
artikel
|
| 11 |
Structural, electronic, vibrational and optical properties of all 23 isolated-pentagon rule isomers of C58N2 azafullerene; a DFT study
|
Nekoei, A-Reza
|
|
|
1196 |
C |
p.
|
artikel
|
| 12 |
Structures, energetics, and kinetics of H-atom abstraction from methyl propionate by molecular oxygen: Ab initio and DFT investigations
|
Mahmoud, Mohamed A.M.
|
|
|
1196 |
C |
p.
|
artikel
|
| 13 |
Study on structural, mechanical, electronic properties and Debye temperature of four NbN structures
|
Yang, Ruike
|
|
|
1196 |
C |
p.
|
artikel
|
| 14 |
The DFT study on pentannulation reaction of tungsten Fischer carbene complexes
|
Angel, Mirana C.
|
|
|
1196 |
C |
p.
|
artikel
|
| 15 |
Theoretical exploration on phosphorescent Pt(II) complexes with 2,2′-bipyridine ligand: Influence of isotope effect and ligand modification on OLED quantum yield
|
Wu, Yu-Hui
|
|
|
1196 |
C |
p.
|
artikel
|
| 16 |
Theoretical study of the hydrogen abstraction reactions from substituted phenolic species
|
Wang, Quan-De
|
|
|
1196 |
C |
p.
|
artikel
|
| 17 |
Theoretical understanding for anchoring effect of MOFs for lithium-sulfur batteries
|
Li, Cheng
|
|
|
1196 |
C |
p.
|
artikel
|
| 18 |
Thermodynamic properties and bound state solutions of Schrodinger equation with Mobius square plus screened-Kratzer potential using Nikiforov-Uvarov method
|
Okon, Ituen B.
|
|
|
1196 |
C |
p.
|
artikel
|
| 19 |
Understanding d-orbital participation in alkaline earth metal complexes
|
Chen, Haotian
|
|
|
1196 |
C |
p.
|
artikel
|
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