| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect
|
Rérat, Michel
|
|
2018
|
137 |
2 |
p. 1-15
|
artikel
|
| 2 |
Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
|
De La Pierre, Marco
|
|
2018
|
137 |
2 |
p. 1-15
|
artikel
|
| 3 |
A rigid planar low band gap polymer PTTDPP-DT-DTT for heterojunction solar cell: a study of density functional theory
|
Wang, Qungui
|
|
2018
|
137 |
2 |
p. 1-14
|
artikel
|
| 4 |
DFT comparison of the performance of bare Cu and Cu-alloyed Co single-atom catalyst for CO2 synthesizing of methanol
|
Xing, Minmin
|
|
2018
|
137 |
2 |
p. 1-10
|
artikel
|
| 5 |
DFT/TDDFT, NPA, and AIM-based study of the molecular switching properties of photocyclization and metallochromism of the DAE complexes
|
Ye, Jinting
|
|
2018
|
137 |
2 |
p. 1-14
|
artikel
|
| 6 |
Dynamical resonances in $$\hbox {F}+ {\hbox {H}}_2/\hbox {HD}$$F+H2/HD reaction scattering
|
Li, Xueming
|
|
2018
|
137 |
2 |
p. 1-13
|
artikel
|
| 7 |
Empirical corrections in the G3X and G3X(CCSD) theories combined with a compact effective pseudopotential
|
Silva, Cleuton de Souza
|
|
2018
|
137 |
2 |
p. 1-9
|
artikel
|
| 8 |
Excited state hyperpolarizability of LiAlH4 computed at the FSMRCCSD level and its use for mixed-frequency laser
|
Chowdhury, Unmesh Dutta
|
|
2018
|
137 |
2 |
p. 1-11
|
artikel
|
| 9 |
Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals
|
Desmarais, J. K.
|
|
2018
|
137 |
2 |
p. 1-11
|
artikel
|
| 10 |
Hirshfeld-based atomic population analysis of the B, N doping effect in zigzag graphene nanoribbons: $$\pi$$π electron density as requirement to follow the B, N doping guidelines
|
Otero, Nicolás
|
|
2018
|
137 |
2 |
p. 1-13
|
artikel
|
| 11 |
Long-range exchange limit and dispersion in pure silica zeolites
|
Albavera-Mata, Angel
|
|
2018
|
137 |
2 |
p. 1-9
|
artikel
|
| 12 |
Looking for $$sp^2$$sp2 carbon atoms in diamond: a quantum mechanical study of interacting vacancies
|
Sansone, Giuseppe
|
|
2018
|
137 |
2 |
p. 1-9
|
artikel
|
| 13 |
On the performance of multi-state transition filtering in mixed quantum-classical Liouville surface-hopping simulations: beyond two- and three-state quantum subsystems
|
Dell’Angelo, David
|
|
2018
|
137 |
2 |
p. 1-7
|
artikel
|
| 14 |
Supercell-zone folding transformation for bulk crystals and nanotubes
|
Evarestov, R. A.
|
|
2018
|
137 |
2 |
p. 1-19
|
artikel
|
| 15 |
The multiconfiguration Spin-Coupled approach for the description of the three-center two-electron chemical bond of some carbenium and nonclassical ions
|
Barbosa, André G. H.
|
|
2018
|
137 |
2 |
p. 1-20
|
artikel
|
| 16 |
Tuning the optical and electronic properties of perylene diimides through transversal core extension
|
Calbo, Joaquín
|
|
2018
|
137 |
2 |
p. 1-11
|
artikel
|
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