| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption characteristics of 2D Ti2NO2 towards neurotransmitters and amino acids molecules: A DFT study
|
Malik, Mohammad Awais
|
|
|
1250 |
C |
p.
|
artikel
|
| 2 |
A fullerene-based strategy to enhance para-aminobenzoic acid permeability in skin cancer treatment: DFT and molecular dynamic study
|
Muneer, Ali
|
|
|
1250 |
C |
p.
|
artikel
|
| 3 |
Computational investigation of sulfasalazine adsorption on BN and CSi nanocages: Insights into drug-nanocarrier interactions in aqueous environment
|
Ghasemi, Ashraf Sadat
|
|
|
1250 |
C |
p.
|
artikel
|
| 4 |
Cu or Rh-doped InSe monolayers for acid rain gas detection and capture: Insights from first-principles calculations
|
Lin, Xiao-Qian
|
|
|
1250 |
C |
p.
|
artikel
|
| 5 |
Density functional study on the oxygen evolution reaction mechanism of transition metal doped bimetallic NiCu phosphate surface
|
Ikhwan, Hamdi
|
|
|
1250 |
C |
p.
|
artikel
|
| 6 |
Density functional theory investigations of the electronic structure and magnetic properties of transition metal MII/GdIII complexes (M = Co and Cu)
|
Teyar, Billel
|
|
|
1250 |
C |
p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
|
1250 |
C |
p.
|
artikel
|
| 8 |
Electronic structure correction via DFT + U + mBJ, ferroelectricity, n -type half-metallicity, and high figure of merit in B/C/N/F-substituted BaTiO 3
|
Usama, M.
|
|
|
1250 |
C |
p.
|
artikel
|
| 9 |
Enhancing the electronic and optical properties of GaN nanosheets through hydrogenation and halogenation: A DFT study
|
Jalili, Seifollah
|
|
|
1250 |
C |
p.
|
artikel
|
| 10 |
Gallium doped AlP monolayers: A promising architecture for gas sensing
|
Kadhim, Naseer H.
|
|
|
1250 |
C |
p.
|
artikel
|
| 11 |
Insights into the turn-on mechanism of SNN fluorescent probe for Al3+ and Zn2+ detection
|
Wang, Siqi
|
|
|
1250 |
C |
p.
|
artikel
|
| 12 |
Interpretation of the correlation energy of atoms, and its dependence with atomic number Z up to Z = 18
|
Alonso, Julio A.
|
|
|
1250 |
C |
p.
|
artikel
|
| 13 |
Investigation on halogen atom doping in GaS monolayer and shear strain modulation based on first-principles calculations
|
Yang, Xiaotong
|
|
|
1250 |
C |
p.
|
artikel
|
| 14 |
Nitrogen doping in carbon nanotube with different mechanical defect shapes as a substrate for aluminum-silver nanoparticle for hydrogen storage technology
|
Taherkhani, Farid
|
|
|
1250 |
C |
p.
|
artikel
|
| 15 |
Quantum chemistry and molecular dynamics study on the intermolecular interactions and stability of NL24 and MTNP complexes
|
Chen, Zeyuan
|
|
|
1250 |
C |
p.
|
artikel
|
| 16 |
Regulating fluorescent properties and ESIPT behavior of novel scaffold-based fluorescent molecule by different substituents: A TD-DFT study
|
Yin, Feiyang
|
|
|
1250 |
C |
p.
|
artikel
|
| 17 |
Structural and electronic properties of neutral and anionic magnesium clusters doped with a carbon atom
|
Zhao, Zhi
|
|
|
1250 |
C |
p.
|
artikel
|
| 18 |
Studies on the bent thoracene with low coordinated bridging units using density functional theory
|
Yadav, Sarita
|
|
|
1250 |
C |
p.
|
artikel
|
| 19 |
Theoretical exploration of the structural evolution and electronic properties of LiAl n −/0 (n = 3–20) clusters
|
Wang, Kai
|
|
|
1250 |
C |
p.
|
artikel
|
| 20 |
Tuning NO2 selectivity in MoSe2 sensors via metal modification: Fermi-level electronic state control
|
Song, Chaohe
|
|
|
1250 |
C |
p.
|
artikel
|
| 21 |
Unravelling pyridine substitution position and solvent polarity regulate TICT and ESIPT mechanism for 2-(2-hydroxyphenyl)-benzothiazole derivatives
|
Li, You
|
|
|
1250 |
C |
p.
|
artikel
|
| 22 |
Uptake of Eu(III) by C-S-H phases in CaCl2 solution in presence of EDTA: A molecular dynamics study
|
Androniuk, Iuliia
|
|
|
1250 |
C |
p.
|
artikel
|
| 23 |
Yet another series of correlations based on harmonic oscillator model of aromaticity (HOMA).
|
Mischie, Alice
|
|
|
1250 |
C |
p.
|
artikel
|
| 24 |
Z-scheme van der Waals heterostructure of BC6N/Blue-Phosphorene as a promising visible-light photocatalyst
|
Karmakar, Sreejani
|
|
|
1250 |
C |
p.
|
artikel
|
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