| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab-initio study of the electronic structure of LuO including spin-orbit coupling effects
|
Assaf, Joumana
|
|
|
1187 |
C |
p.
|
artikel
|
| 2 |
A comparison of DLPNO-CCSD(T) and CCSD(T) method for the determination of the energetics of hydrogen atom transfer reactions
|
Mallick, Subhasish
|
|
|
1187 |
C |
p.
|
artikel
|
| 3 |
Analytical approach for the tunneling process in double well potentials using IRC calculations
|
Porto, Caio M.
|
|
|
1187 |
C |
p.
|
artikel
|
| 4 |
An energy decomposition analysis approach to the rotational barriers of amides and thioamides
|
Radael, Graziela N.
|
|
|
1187 |
C |
p.
|
artikel
|
| 5 |
Benchmark study of density functionals for the insertions of olefin and polar monomers catalyzed by α–diimine palladium complexes
|
Liang, Ce
|
|
|
1187 |
C |
p.
|
artikel
|
| 6 |
Density functional calculation of the molecular properties of the [Au20-C60-Au20] n − (n = 0, 1, 2, 3) model complexes
|
Castillo-Chará, Jairo
|
|
|
1187 |
C |
p.
|
artikel
|
| 7 |
Doping atom to tune electronic characteristics and adsorption of cyclo[18] carbons: A theoretical study
|
Hou, Xiufang
|
|
|
1187 |
C |
p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
|
1187 |
C |
p.
|
artikel
|
| 9 |
Gypsum crystals pollutants: DFT and van der Waals interactions study on its surface deterioration
|
Carreño-Marquez, I.J.A.
|
|
|
1187 |
C |
p.
|
artikel
|
| 10 |
Information entropy of mixing molecules and its application to molecular ensembles and chemical reactions
|
Sh. Sabirov, Denis
|
|
|
1187 |
C |
p.
|
artikel
|
| 11 |
Oxygen atom adsorbed on the sulphur vacancy of monolayer MoS2: A promising method for the passivation of the vacancy defect
|
Wu, Aiqing
|
|
|
1187 |
C |
p.
|
artikel
|
| 12 |
Rational design of naphthalimide based small molecules non-fullerene acceptors for organic solar cells
|
Jilani, Faiza
|
|
|
1187 |
C |
p.
|
artikel
|
| 13 |
Structures of Na(3s)Xen and Na(3p)Xen with n = 1–12: Low energy isomers and absorption spectra
|
Zbidi, Meriem
|
|
|
1187 |
C |
p.
|
artikel
|
| 14 |
Sulfuric acid catalyzed HCl + HO → Cl + H2O reaction in troposphere: A quantum chemical investigation
|
Zhang, Tianlei
|
|
|
1187 |
C |
p.
|
artikel
|
| 15 |
The role of potential energy surface in quantum mechanical tunneling: A computational perspective
|
Jaglan, Reena
|
|
|
1187 |
C |
p.
|
artikel
|
| 16 |
Transition metal-Nx doped graphene as an efficient oxygen reduction reaction catalyst: A theoretical perspective
|
Chen, Mingwei
|
|
|
1187 |
C |
p.
|
artikel
|
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