| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption of small aromatic molecules on gold: a DFT localized basis set study including van der Waals effects
|
Buimaga-Iarinca, Luiza
|
|
2014
|
133 |
7 |
p. 1-11
|
artikel
|
| 2 |
Anomeric effects in fluoro and trifluoromethyl piperidines: a computational study of conformational preferences and hydration
|
Erxleben, Nathan D.
|
|
2014
|
133 |
7 |
p. 1-13
|
artikel
|
| 3 |
Biconfluent Heun equation in quantum chemistry: Harmonium and related systems
|
Karwowski, Jacek
|
|
2014
|
133 |
7 |
p. 1-11
|
artikel
|
| 4 |
Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method
|
Rubin, Nicholas C.
|
|
2014
|
133 |
7 |
p. 1-9
|
artikel
|
| 5 |
Computer simulation of quantum dynamics in a classical spin environment
|
Sergi, Alessandro
|
|
2014
|
133 |
7 |
p. 1-16
|
artikel
|
| 6 |
Erratum to: Time-dependent wave packet propagation using quantum hydrodynamics
|
Kendrick, Brian K.
|
|
2014
|
133 |
7 |
p. 1
|
artikel
|
| 7 |
Reaction mechanism of oxidative desulfurization of heterocyclic organic sulfides: a computational study
|
Zeng, Xingye
|
|
2014
|
133 |
7 |
p. 1-6
|
artikel
|
| 8 |
Roaming dynamics in ketene isomerization
|
Mauguière, Frédéric A. L.
|
|
2014
|
133 |
7 |
p. 1-13
|
artikel
|
| 9 |
Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning
|
Virshup, Aaron M.
|
|
2014
|
133 |
7 |
p. 1-11
|
artikel
|
| 10 |
Theoretical investigation on RuO2 nanoclusters adsorbed on TiO2 rutile (110) and anatase (101) surfaces
|
Dong, Hao
|
|
2014
|
133 |
7 |
p. 1-9
|
artikel
|
| 11 |
Theoretical studies of the excited states of p-cyanophenylalanine and comparisons with the natural amino acids phenylalanine and tyrosine
|
Meloni, Stephen L.
|
|
2014
|
133 |
7 |
p. 1-13
|
artikel
|
| 12 |
The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning
|
Fletcher, Timothy L.
|
|
2014
|
133 |
7 |
p. 1-10
|
artikel
|
| 13 |
The role of the host–guest interactions in the relative stability of compressed encapsulated homodimers and heterodimers of amides and carboxylic acids
|
Tzeli, Demeter
|
|
2014
|
133 |
7 |
p. 1-14
|
artikel
|
| 14 |
The second-order Ehrenfest method
|
Vacher, Morgane
|
|
2014
|
133 |
7 |
p. 1-12
|
artikel
|
| 15 |
Topological phase transitions in the vibration–rotation dynamics of an isolated molecule
|
Iwai, T.
|
|
2014
|
133 |
7 |
p. 1-13
|
artikel
|
| 16 |
Vibrational energy flow across heme–cytochrome c and cytochrome c–water interfaces
|
Agbo, Johnson K.
|
|
2014
|
133 |
7 |
p. 1-10
|
artikel
|
| 17 |
Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in FnNH(3−n) and FnPH(3−n) (n = 0–3)
|
Xu, Lu T.
|
|
2014
|
133 |
7 |
p. 1-14
|
artikel
|
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