| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A direct Z-scheme HfSSe/BSe vdW heterostructure photocatalyst with tunable electronic properties through external electric field and applied biaxial strain
|
Zhang, Yan
|
|
|
1249 |
C |
p.
|
artikel
|
| 2 |
Adsorption of gas molecules (C2H6, CO, H2S, CH2O, CH4, and CO2) on GeC monolayer: A first-principles study
|
Luo, Sha
|
|
|
1249 |
C |
p.
|
artikel
|
| 3 |
Comparative calculations on the heat of formation for cage compounds by three ways
|
Zhang, Jianying
|
|
|
1249 |
C |
p.
|
artikel
|
| 4 |
DFT insight into the structure, stability, and gas sensing performance of Aun–MoSe2 monolayer
|
Yuxuan, Ma
|
|
|
1249 |
C |
p.
|
artikel
|
| 5 |
DFT insights into Os-doped and embedded Janus WSSe monolayers for detecting dissolved gases in transformer oil
|
Yin, Xiaofeng
|
|
|
1249 |
C |
p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
|
1249 |
C |
p.
|
artikel
|
| 7 |
Electronic and photocatalytic characteristics of van der Waals MoSeTe/GaSe Heterostructures
|
Yelgel, Celal
|
|
|
1249 |
C |
p.
|
artikel
|
| 8 |
End-capped modification and computational evaluation of non-fused ring electron acceptors with high photovoltaic performance for organic solar cells
|
Li, Shenwei
|
|
|
1249 |
C |
p.
|
artikel
|
| 9 |
Exploring the ground and low-lying excited states of gatifloxacin
|
Soares, Iuri N.
|
|
|
1249 |
C |
p.
|
artikel
|
| 10 |
Exploring the nonlinear optical properties of fluorinated aniline derivatives: A computational and experimental study
|
Ahmed, Adnan
|
|
|
1249 |
C |
p.
|
artikel
|
| 11 |
Ferrocene amines and ferrocene amides with aliphatic and aromatic moieties as potential antioxidants: DFT calculations and predictions versus natural antioxidants
|
Borisov, Yurii A.
|
|
|
1249 |
C |
p.
|
artikel
|
| 12 |
Implications of DFT calculations on microkinetic predictions: The catalytic decomposition of CH4 on M13 (M = Fe, Ni, Ru, Pd and Pt) cluster
|
Amaya-Roncancio, Sebastian
|
|
|
1249 |
C |
p.
|
artikel
|
| 13 |
Improved nanocarrier systems based on noble metal (Pd, Pt, ag and au) modified BSe nanosheets for β-lapachone drug delivery
|
Altalbawy, Farag M.A.
|
|
|
1249 |
C |
p.
|
artikel
|
| 14 |
Investigating the poisoning mechanism induced by K and SO2 coexistence in the NH3-SCR of NOx over CrMn1.5O4 catalysts
|
Yuan, Zheng-nan
|
|
|
1249 |
C |
p.
|
artikel
|
| 15 |
Investigation of the detection of Thioguanine anti-cancer drug by using of X12O12 (X = mg, Zn) nanocage
|
Chyad, Mustafa Habeeb
|
|
|
1249 |
C |
p.
|
artikel
|
| 16 |
Machine learning-based analysis of electronic properties as predictors of anticholinesterase activity in chalcone derivatives
|
Buzelli, Thiago
|
|
|
1249 |
C |
p.
|
artikel
|
| 17 |
Modulation of the optoelectronic properties of h-BN/ WTe2 heterostructures with different twist angles by biaxial strain
|
Zhang, Jun
|
|
|
1249 |
C |
p.
|
artikel
|
| 18 |
Molecular and electronic structure of Si(IV), Ge(IV), Sn(IV), Pb(IV) porphyrazines: DFT-study
|
Pogonin, Alexander E.
|
|
|
1249 |
C |
p.
|
artikel
|
| 19 |
Probing the molecular and electronic structures of higher transition metal carbonyls [Ru(CO)4SiX] (X = O, S, Se, Te): A DFT study
|
Ramamurthy, Arun
|
|
|
1249 |
C |
p.
|
artikel
|
| 20 |
Proton-mediated catalysis in [Ga4L6]12−: Theoretical study of acetal-ketone hydrolysis
|
Li, Xuetao
|
|
|
1249 |
C |
p.
|
artikel
|
| 21 |
Structural and optoelectronic properties of L-Citrulline based systems: An overview through Density Functional theory
|
Silva, Bruno P.
|
|
|
1249 |
C |
p.
|
artikel
|
| 22 |
Study of D– π –A coumarin bridge architectures for application as dyes in DSSC
|
Coronel, Josue Lozada
|
|
|
1249 |
C |
p.
|
artikel
|
| 23 |
The interatomic bond between Cd and noble gas atoms: The nature of the intermolecular forces, the stability of the adducts, their spectroscopic and thermodynamical properties
|
de Oliveira, Rhuiago Mendes
|
|
|
1249 |
C |
p.
|
artikel
|
| 24 |
Theoretical investigation of the energy transmission mechanism in phthalocyanine-benzimidazole photosensitizers used for singlet oxygen generation
|
Faria, Sérgio H.D.M.
|
|
|
1249 |
C |
p.
|
artikel
|
| 25 |
Theoretical study on the atmospheric reaction mechanism and kinetics of 2-isopropoxyethanol initiated by OH radical
|
Du, Benni
|
|
|
1249 |
C |
p.
|
artikel
|
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