| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies
|
Fouda, Adam E. A.
|
|
2017
|
137 |
1 |
p. 1-11
|
artikel
|
| 2 |
A theoretical study of monomeric polyglutamine chains from molecular dynamics simulations with explicit water
|
Dezi, Cristina
|
|
2017
|
137 |
1 |
p. 1-9
|
artikel
|
| 3 |
Correction to: NO oxidation catalyzed by Ir4-based nanoclusters: the role of alloying on the catalytic activity
|
Mohajeri, Afshan
|
|
2017
|
137 |
1 |
p. 1-2
|
artikel
|
| 4 |
DFT and TD–DFT calculations of the electronic structures and photophysical properties of newly designed pyrene-core arylamine derivatives as hole-transporting materials for perovskite solar cells
|
Wazzan, Nuha
|
|
2017
|
137 |
1 |
p. 1-15
|
artikel
|
| 5 |
Efficient cationic agents for exfoliating two-dimensional nickel oxide sheets
|
Zaffran, Jeremie
|
|
2017
|
137 |
1 |
p. 1-5
|
artikel
|
| 6 |
Estimation of empirically fitted parameters for calculating pKa values of thiols in a fast and reliable way
|
Pérez-González, Adriana
|
|
2017
|
137 |
1 |
p. 1-10
|
artikel
|
| 7 |
How reliable are Minnesota density functionals for modeling phosphorus–hydrogen NMR spin–spin coupling constants?
|
Alipour, Mojtaba
|
|
2017
|
137 |
1 |
p. 1-10
|
artikel
|
| 8 |
Mechanisms and stereoselectivities of phosphine-catalyzed domino reaction of α-benzyl allenoate with 5-phenylmethylene thiazolone: a computational investigation
|
Li, Yan
|
|
2017
|
137 |
1 |
p. 1-7
|
artikel
|
| 9 |
Novel nonequilibrium solvation theory for calculating the vertical ionization energies of alkali metal cations and DNA bases in aqueous
|
Ming, MeiJun
|
|
2017
|
137 |
1 |
p. 1-10
|
artikel
|
| 10 |
Performance of different density functionals for the calculation of vibrational frequencies with vibrational coupled cluster method in bosonic representation
|
Ravichandran, Lalitha
|
|
2017
|
137 |
1 |
p. 1-14
|
artikel
|
| 11 |
Porous silicene and silicon graphenylene-like surfaces: a DFT study
|
Fabris, G. S. L.
|
|
2018
|
137 |
1 |
p. 1-9
|
artikel
|
| 12 |
The influence of the double-ring nanotubules diameter of Bn (n = 14, 20, 24 and 32) on the electronic and structural properties due to lithium atom doping: quantum chemistry approach
|
Hosseinian, A.
|
|
2017
|
137 |
1 |
p. 1-11
|
artikel
|
| 13 |
TiO2 nanotubes sensitized with CdSe quantum dots
|
Nadler, Roger
|
|
2018
|
137 |
1 |
p. 1-7
|
artikel
|
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