| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo2TiC composite material
|
Kiarii, Ephraim Muriithi
|
|
2018
|
137 |
10 |
p. 1-15
|
artikel
|
| 2 |
Constructing soft-conjugated materials from small molecules to polymers: a theoretical study
|
Qi, Yuanyuan
|
|
2018
|
137 |
10 |
p. 1-11
|
artikel
|
| 3 |
DFT and canonical ensemble investigations of gasoline additives at the gas phase: ETBE, MTBE, DIPE, ethanol and methanol
|
Pereira, Igor L. G.
|
|
2018
|
137 |
10 |
p. 1-10
|
artikel
|
| 4 |
DFT and TD-DFT design of small π-conjugated molecules with narrow band gap and high efficiency for organic solar cells
|
Mestiri, Tarek
|
|
2018
|
137 |
10 |
p. 1-10
|
artikel
|
| 5 |
Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of formaldehyde: a first principles molecular dynamics study
|
Yadav, Vivek Kumar
|
|
2018
|
137 |
10 |
p. 1-10
|
artikel
|
| 6 |
Insight into chemical bonding of the transition metal-doped cluster Ge2M (M = Sc–Zn) series using NBO and NRT theory
|
Minh, Nguyen Duc
|
|
2018
|
137 |
10 |
p. 1-11
|
artikel
|
| 7 |
Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p
|
Xu, Liang
|
|
2018
|
137 |
10 |
p. 1-17
|
artikel
|
| 8 |
Structures and stability of adsorbed methanol on TiO2(110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation
|
Sun, Keju
|
|
2018
|
137 |
10 |
p. 1-8
|
artikel
|
| 9 |
The subtlety of resolving orbital angular momenta in calculating Hubbard U parameters in the density functional tight-binding theory and its delicacy is illustrated by the calculated magnetic properties of carbon clusters
|
Yen, T. W.
|
|
2018
|
137 |
10 |
p. 1-12
|
artikel
|
| 10 |
Unveiling the effects of doping small nickel clusters with a sulfur impurity
|
Chikhaoui, Abdelaziz
|
|
2018
|
137 |
10 |
p. 1-10
|
artikel
|
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