| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A density functional theory study on the [3 + 2] cycloaddition of N-(p-methylphenacyl)benzothiazolium ylide and 1-nitro-2-(p-methoxyphenyl) ethene: the formation of two diastereomeric adducts via two different mechanisms
|
Soleymani, Mousa
|
|
2019
|
138 |
7 |
p. 1-14
|
artikel
|
| 2 |
Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3-dithiole-2-thione-4,5-dithiolate ligand on TiO2(101) surface from first-principles calculations
|
Paes, Lilian W. C.
|
|
2019
|
138 |
7 |
p. 1-11
|
artikel
|
| 3 |
Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture
|
Harb, Walid
|
|
2019
|
138 |
7 |
p. 1-13
|
artikel
|
| 4 |
Performance of the NOF-MP2 method in hydrogen abstraction reactions
|
Lopez, Xabier
|
|
2019
|
138 |
7 |
p. 1-8
|
artikel
|
| 5 |
Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor
|
Francés-Monerris, Antonio
|
|
2019
|
138 |
7 |
p. 1-12
|
artikel
|
| 6 |
Structures and relative stabilities of Na+Nen (n = 1–16) clusters via pairwise and DFT calculations
|
Ben Hadj Ayed, Mouna
|
|
2019
|
138 |
7 |
p. 1-12
|
artikel
|
| 7 |
The mechanism of electrophilic addition of singlet oxygen to pyrrolic ring
|
Zeinali, Nassim
|
|
2019
|
138 |
7 |
p. 1-11
|
artikel
|
| 8 |
Theoretical investigation on the structures, electronic and magnetic properties of new 2D/1D composite nanosystems by adsorbing superhalogen MnCl3 on the BN monolayer/nanoribbons
|
Shen, Xiaopeng
|
|
2019
|
138 |
7 |
p. 1-14
|
artikel
|
| 9 |
Theoretical studies of $${{\mathrm{{CN} + {H}}_{2}({\mathrm{D}}_{2})}}$$CN+H2(D2) reactions: competition between H(D)-abstractions in $${\mathrm{H(D) + HCN(DCN)/HNC(DNC)}} $$H(D)+HCN(DCN)/HNC(DNC) channels
|
Albernaz, Alessandra F.
|
|
2019
|
138 |
7 |
p. 1-10
|
artikel
|
| 10 |
Understanding structure of small $${\hbox {TiO}}_2$$TiO2 nanoparticles and adsorption mechanisms of PbS quantum dots for solid-state applications: a combined theoretical and experimental study
|
Díaz-Rodríguez, T. G.
|
|
2019
|
138 |
7 |
p. 1-11
|
artikel
|
Tijdschrift beschrijving