| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on natural sensitizers with donor-π-acceptor architecture based on 1,7-diazaheptametine for applications in Dye-Sensitized Solar Cells (DSSC)
|
Lopera, Adriana
|
|
|
1232 |
C |
p.
|
artikel
|
| 2 |
A DFT study the role of pristine and metal doped of g-CN nanosheet for drug delivery system
|
Saadh, Mohamed J.
|
|
|
1232 |
C |
p.
|
artikel
|
| 3 |
An experimental and computational exploration on noncovalent interactions, spectroscopic and nonlinear optical properties of novel creatininium cyanoacetate single crystal
|
Steffy, Adlin D.
|
|
|
1232 |
C |
p.
|
artikel
|
| 4 |
Assessment of the nanodelivery capacity of antineoplastic jacaranone by B12N12 nanocages: A DFT study
|
Souza Macedo, Vinicius
|
|
|
1232 |
C |
p.
|
artikel
|
| 5 |
Comprehensive density functional theory studies on Kojic acid derivatives: NBO, basicity, aromaticity and antioxidant investigations
|
Saeidian, Hamid
|
|
|
1232 |
C |
p.
|
artikel
|
| 6 |
Computational study of conductance through Cu, Ag, Au and Pt atomic chain contacts
|
Mirzaeva, Irina V.
|
|
|
1232 |
C |
p.
|
artikel
|
| 7 |
DFT-ONIOM study of ammonia activation by MM'APO-5 (M,M' = Ti, Zr, Co) bimetallic molecular sieves. The influence of the neighboring metal from a theoretical point of view
|
Sierraalta, Anibal
|
|
|
1232 |
C |
p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
|
1232 |
C |
p.
|
artikel
|
| 9 |
Exploring the adsorption characteristics of toxic CO gas on pristine, defective, and transition metal-doped I-AsP monolayer
|
Ahmed A., Sara
|
|
|
1232 |
C |
p.
|
artikel
|
| 10 |
First-principles investigation of thermoelectric properties in sulfur-doped ZrO 2
|
Mandal, Bikash
|
|
|
1232 |
C |
p.
|
artikel
|
| 11 |
Fluoromethane and chloromethane adsorption studies on hydrogenated C8 nanosheets – A first-principles study
|
Nagarajan, V.
|
|
|
1232 |
C |
p.
|
artikel
|
| 12 |
Insight into the reactions of n-, iso-, sec- and tert-Butylperoxy radicals with hydroperoxyl radical in the Atmosphere: Reaction Mechanism, thermodynamic analysis and kinetics
|
Yang, Zhenli
|
|
|
1232 |
C |
p.
|
artikel
|
| 13 |
Interfacial interaction energies at the interface of graphene/conductive polymer nanocomposites: A reactive molecular dynamics study
|
Pishehvarz, Giti
|
|
|
1232 |
C |
p.
|
artikel
|
| 14 |
Investigating the sensing efficiency of C6O6Li6 for detecting lung cancer-related volatile organic compounds: A computational density functional theory approach
|
Aetizaz, Muhammad
|
|
|
1232 |
C |
p.
|
artikel
|
| 15 |
Mechanistic insights into the CO2 reduction to ethylene catalyzed by F-modified Cu/graphene composites
|
Duan, Ruonan
|
|
|
1232 |
C |
p.
|
artikel
|
| 16 |
Pressure Induced Structural, Electronic and Optical Properties of Sc2CBr2 MXene Monolayer: A Density Functional Approach
|
Modi, Nidhi
|
|
|
1232 |
C |
p.
|
artikel
|
| 17 |
Quantum-mechanical study of a MO2(cyclam)+ complexes series with M = Mn, Tc, Re
|
Schott, Eduardo
|
|
|
1232 |
C |
p.
|
artikel
|
| 18 |
Reduction of hydrogen peroxide by naphthalene peri-diselenide-based glutathione peroxidase mimics: Mechanism and effect of substitutions
|
Bajpai, Shubham
|
|
|
1232 |
C |
p.
|
artikel
|
| 19 |
Solid-state effect on the luminescence mechanism of thermally activated delayed fluorescence with aggregation induced emission: A theoretical perspective
|
Yu, Ziyue
|
|
|
1232 |
C |
p.
|
artikel
|
| 20 |
Sum of electric and magnetic transition dipole moments – A new molecular descriptor for explaining enantiomeric enrichment of chiral amino acids by l- and r-circularly polarized light
|
Pang, Siu-Kwong
|
|
|
1232 |
C |
p.
|
artikel
|
| 21 |
The effect of structural modification of novel D-π-A-π-D molecules on their performance as donors in bulk heterojunction solar cells: Theoretical investigation
|
Bouzineb, Yassir
|
|
|
1232 |
C |
p.
|
artikel
|
| 22 |
Theoretical exploration of the antioxidant activity of honokiol and magnolol
|
Sharanya, J.
|
|
|
1232 |
C |
p.
|
artikel
|
| 23 |
Theoretical investigation on potential of zero free charge of (111) and (100) surfaces of Group 10 and 11 metals
|
Hinsch, Jack Jon
|
|
|
1232 |
C |
p.
|
artikel
|
| 24 |
Theoretical study of the influence of electron push or pull bipyridine ligands on the electronic structure of Eu3+ ibuprofenate complexes
|
De Souza, Leonardo A.
|
|
|
1232 |
C |
p.
|
artikel
|
| 25 |
The significance of methoxy substitution and π-spacer arrangements on carbazole donor and furofuran π-spacer based promising sensitizers for dye sensitized solar cells
|
Ramasamy, Anandha Krishnan
|
|
|
1232 |
C |
p.
|
artikel
|
Tijdschrift beschrijving