| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations of electronic structure of the BaCs molecule: adiabatic potential energy curves, spectroscopic constants, spin–orbit effect and permanent and transition electric dipole moments
|
Ladjimi, H.
|
|
2019
|
138 |
4 |
p. 1-17
|
artikel
|
| 2 |
B-doped C3N monolayer: a robust catalyst for oxidation of carbon monoxide
|
Esrafili, Mehdi D.
|
|
2019
|
138 |
4 |
p. 1-10
|
artikel
|
| 3 |
Comparative studies on the effect of CB[8] on the charge transfer interaction
|
Zhou, Fangfang
|
|
2019
|
138 |
4 |
p. 1-8
|
artikel
|
| 4 |
Differential many-body effects for initial and core ionic states: impact on XPS spectra
|
Bagus, Paul S.
|
|
2019
|
138 |
4 |
p. 1-9
|
artikel
|
| 5 |
Elastic, piezoelectric and thermal properties of zinc-blende AlN under pressure
|
Daoud, Salah
|
|
2019
|
138 |
4 |
p. 1-10
|
artikel
|
| 6 |
Enhanced luminescence efficiency of structurally tailored new coumarin-based heterocyclic organic materials: a DFT/TD-DFT study
|
Bella, Antony Paulraj
|
|
2019
|
138 |
4 |
p. 1-10
|
artikel
|
| 7 |
Exploration of tautomerizations of succinimide and maleimide assisted by ammonia and methanol: a theoretical perspective
|
Sarkar, Subhendu
|
|
2019
|
138 |
4 |
p. 1-10
|
artikel
|
| 8 |
Exploring the structural and electronic properties of double-Fe atom-doped Si20 cluster by quantum chemical calculations
|
Lu, Sheng-Jie
|
|
2019
|
138 |
4 |
p. 1-7
|
artikel
|
| 9 |
Physicochemical properties of the three-cavity form of calix[n = 4, 6, 8]aren molecules: DFT investigation
|
Gassoumi, B.
|
|
2019
|
138 |
4 |
p. 1-12
|
artikel
|
| 10 |
QTAIM method for accelerated prediction of band gaps in perovskites
|
Syzgantseva, Maria A.
|
|
2019
|
138 |
4 |
p. 1-8
|
artikel
|
| 11 |
Role of intramolecular hydrogen bonds and electron withdrawing groups in the acidity of aldimines and ketimines: a density functional theory study
|
Aguilar-Galindo, Fernando
|
|
2019
|
138 |
4 |
p. 1-16
|
artikel
|
| 12 |
Structural, bonding, and superhalogen properties of Au4X4−/0 (X = F, Cl, Br, and I) clusters
|
Lu, Sheng-Jie
|
|
2019
|
138 |
4 |
p. 1-9
|
artikel
|
| 13 |
The complexation reaction of oxotitanium(IV) tetraphenylporphyrin with benzoyl peroxide: a DFT study
|
Friesen, Anna K.
|
|
2019
|
138 |
4 |
p. 1-7
|
artikel
|
| 14 |
Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework
|
Chamorro, Eduardo
|
|
2019
|
138 |
4 |
p. 1-12
|
artikel
|
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