| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational evidence of the intermolecular hydrogen bonding in leflunomide: Chemical shielding tensors
|
Ektefa, Fatemeh
|
|
|
1221 |
C |
p.
|
artikel
|
| 2 |
A DMRG-CASPT2 investigation on the electronic states of NiSi n −/0/+ (n = 1–3) clusters
|
Tan Tran, Van
|
|
|
1221 |
C |
p.
|
artikel
|
| 3 |
Adsorption behaviors of the Sc2C(OH)2 monolayer for small gas molecules: A first-principles study
|
Pham, K.D.
|
|
|
1221 |
C |
p.
|
artikel
|
| 4 |
Editorial Board
|
|
|
|
1221 |
C |
p.
|
artikel
|
| 5 |
How an electric field makes endohedral fullerene an improved catalyst for hydrogen evolution reaction
|
Yadav, Priyanka
|
|
|
1221 |
C |
p.
|
artikel
|
| 6 |
Impurity absorption sites and parity effects: A deviation from Simmons's model in methylene bridges with an even number of carbons and its consequences in the conductance
|
Moreira, Augusto C.L.
|
|
|
1221 |
C |
p.
|
artikel
|
| 7 |
Metalloborospherenes as a potential promising high drug-loading capacity for anticancer 5-fluorouracil drug: A DFT mechanistic approach
|
Abdel Aal, S.
|
|
|
1221 |
C |
p.
|
artikel
|
| 8 |
Nickel ion removal system using activated carbon: A theoretical investigation
|
Gester, N.M.L.
|
|
|
1221 |
C |
p.
|
artikel
|
| 9 |
Properties of phthalocyanine dyads with N2@C60, CO@C60 and H2O@C60 endohedral fullerenes: An insight from density functional theory calculations
|
Tahuilan-Anguiano, Diana E.
|
|
|
1221 |
C |
p.
|
artikel
|
| 10 |
Revisit on the assignment of electronic spectra of C11H9 + isomers
|
Li, Junfeng
|
|
|
1221 |
C |
p.
|
artikel
|
| 11 |
Robust definition and prediction of dispersive Hansen solubility parameter δD with COSMO-RS
|
Gaudin, Théophile
|
|
|
1221 |
C |
p.
|
artikel
|
| 12 |
Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study
|
Raza, Hafiz Hamid
|
|
|
1221 |
C |
p.
|
artikel
|
| 13 |
Studying Ga and Ge-doped AlP nanotube as a drug carrier for ciclopirox anticancer drug using DFT
|
Al-Marzook, Farah A.
|
|
|
1221 |
C |
p.
|
artikel
|
| 14 |
Substitutional effects on the Na-involved electrochemical properties of isomeric benzoquinones
|
Jayachandran, Pavithra
|
|
|
1221 |
C |
p.
|
artikel
|
| 15 |
The influence of Cl doping on the structural, electronic properties and Li-ion migration of LiFePO4: A DFT study
|
Zaki, N.H.M.
|
|
|
1221 |
C |
p.
|
artikel
|
| 16 |
Theoretical characterization of codoped bilayer graphene
|
Denis, Pablo A.
|
|
|
1221 |
C |
p.
|
artikel
|
| 17 |
The quest of the most stable structure of a carboxyfullerene and its drug delivery limits: A DFT and QTAIM approach
|
Bağlayan, Özge
|
|
|
1221 |
C |
p.
|
artikel
|
| 18 |
Urethane formation in the presence of 2,2-dimorpholinodiethylether (DMDEE) and 1,4-dimethylpiperazine (DMP) – A combined experimental and theoretical study
|
Waleed, Hadeer Q.
|
|
|
1221 |
C |
p.
|
artikel
|
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