| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on the electronic detection of mercaptopurine drug by boron carbide nanosheets
|
Hassanpour, Akbar
|
|
|
1198 |
C |
p.
|
artikel
|
| 2 |
A multi-functional spintronic device based on 1,4,5,8-naphthalenetetracarboxylic diimide
|
Ma, Weili
|
|
|
1198 |
C |
p.
|
artikel
|
| 3 |
An accurate prediction of oxidation potential for a series of phenylthiophene derivatives
|
Kordnezhad, Fatemeh
|
|
|
1198 |
C |
p.
|
artikel
|
| 4 |
A novel interpretation of min-max theorem and principle in relativistic quantum chemistry
|
Datta, Sambhu N.
|
|
|
1198 |
C |
p.
|
artikel
|
| 5 |
Bifunctional activation of methane by bioinspired transition metal complexes. A simple methane protease model
|
Anderson, Mary E.
|
|
|
1198 |
C |
p.
|
artikel
|
| 6 |
Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies
|
Fazilath Basha A,
|
|
|
1198 |
C |
p.
|
artikel
|
| 7 |
Density functional theory study of the interplay between cation–π and intramolecular hydrogen bonding interactions in complexes involving methyl salicylate with Li+, Na+, K+, Be2+, Mg2+, Ca2+ cations
|
Pirgheibi, Mahsa
|
|
|
1198 |
C |
p.
|
artikel
|
| 8 |
Diradical character of the bond breaking in the reaction of Br2 with benzene: Reliable barriers using the CR-CC(2,3) method
|
Pliego Jr., Josefredo R.
|
|
|
1198 |
C |
p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
|
1198 |
C |
p.
|
artikel
|
| 10 |
Electronic structure and spectroscopy of C60 nitroaryl radical adducts
|
Manafi Moghadam, Maryam
|
|
|
1198 |
C |
p.
|
artikel
|
| 11 |
Exploration of Ni-doped BN monolayer as a promising gas sensor for air decomposed species in the high-voltage switchgears
|
Luo, Chuansheng
|
|
|
1198 |
C |
p.
|
artikel
|
| 12 |
Investigation of the palm oil-solubility in naphthenic insulating oil using density functional theory and COSMO-RS
|
Zheng, Hanbo
|
|
|
1198 |
C |
p.
|
artikel
|
| 13 |
Mechanistic insight into the catalytic cracking mechanism of α-olefin on H-Y zeolite: A DFT study
|
Dong, Xiuqin
|
|
|
1198 |
C |
p.
|
artikel
|
| 14 |
Nonlinear optical response of teetotum boron clusters
|
Omidvar, Akbar
|
|
|
1198 |
C |
p.
|
artikel
|
| 15 |
Sandwich complexes of ruthenium, and osmium with group 13 analogues of N-heterocyclic carbene ligands: Efficient future complexes to reduce carbon monoxide poisoning
|
Rohman, Satter
|
|
|
1198 |
C |
p.
|
artikel
|
| 16 |
Second-order nonlinear optical property of carbon–boron–nitride heterostructure: Vertical carbon-segment into the BN nanosheet
|
Qu, Hong-Ru
|
|
|
1198 |
C |
p.
|
artikel
|
| 17 |
Structural, energetic and vibrational properties of oxidized mercury in the gas and aqueous phases
|
Amin, Sibgha
|
|
|
1198 |
C |
p.
|
artikel
|
| 18 |
The influence of local structure and intrinsic crystal-field on the EPR parameters for Nd3+ ions in Bi4Ge3O12 crystal
|
Chai, Rui-Peng
|
|
|
1198 |
C |
p.
|
artikel
|
| 19 |
Theoretical insights into the direct radical scavenging activities of 8-hydroxyquinoline: Mechanistic, thermodynamic and kinetic studies
|
Kennet Nkungli, Nyiang
|
|
|
1198 |
C |
p.
|
artikel
|
| 20 |
Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study
|
Mohammadi, Mohsen Doust
|
|
|
1198 |
C |
p.
|
artikel
|
| 21 |
Theoretical study of the interplay between double chalcogen-bonding interactions and halogen bonds in ditopic molecular module systems
|
Wu, Han
|
|
|
1198 |
C |
p.
|
artikel
|
| 22 |
Triphenylamine based donor-acceptor-donor type small molecules for organic solar cells
|
Bibi, Sadaf
|
|
|
1198 |
C |
p.
|
artikel
|
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