| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces
|
Plata, José J.
|
|
2012
|
132 |
2 |
p. 1-7
|
artikel
|
| 2 |
A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein
|
Randino, Carlos
|
|
2013
|
132 |
2 |
p. 1-9
|
artikel
|
| 3 |
Combining molecular dynamics with Monte Carlo simulations: implementations and applications
|
Neyts, Erik C.
|
|
2012
|
132 |
2 |
p. 1-12
|
artikel
|
| 4 |
Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands
|
Emel’yanova, Nina
|
|
2012
|
132 |
2 |
p. 1-8
|
artikel
|
| 5 |
CO oxidation on Cu-doped Ag clusters
|
Ma, Wenqiang
|
|
2012
|
132 |
2 |
p. 1-6
|
artikel
|
| 6 |
Density functional study of ternary FexCoy Niz (x + y + z = 7) clusters
|
Guzmán-Ramírez, Gregorio
|
|
2012
|
132 |
2 |
p. 1-12
|
artikel
|
| 7 |
Erratum to: Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls
|
Silva, Pedro J.
|
|
2012
|
132 |
2 |
p. 1
|
artikel
|
| 8 |
Erratum to: Methods of continuous translation of the origin of the current density revisited
|
Lazzeretti, P.
|
|
2012
|
132 |
2 |
p. 1
|
artikel
|
| 9 |
Erratum to: Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory
|
Haunschild, Robin
|
|
2013
|
132 |
2 |
p. 1
|
artikel
|
| 10 |
Isodesmic reaction for pKa calculations of common organic molecules
|
Sastre, Sebastián
|
|
2012
|
132 |
2 |
p. 1-8
|
artikel
|
| 11 |
Mechanisms and kinetics of hydrogen abstraction of methylhydrazine and deuterated methylhydrazine with H/D atoms
|
Wang, Li
|
|
2012
|
132 |
2 |
p. 1-14
|
artikel
|
| 12 |
Structure and stability of organic molecules containing heavy rare gas atoms
|
Fitzsimmons, Amelia
|
|
2012
|
132 |
2 |
p. 1-10
|
artikel
|
| 13 |
Structures and energetics of organosilanes in the gaseous phase: a computational study
|
Futamura, Ryusuke
|
|
2012
|
132 |
2 |
p. 1-10
|
artikel
|
| 14 |
The one-electron picture in the Piris natural orbital functional 5 (PNOF5)
|
Piris, Mario
|
|
2013
|
132 |
2 |
p. 1-11
|
artikel
|
Tijdschrift beschrijving