| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A heuristic estimate of molecular correlation energies using pair correlation energies of localized molecular orbitals
|
Böckers, Michael
|
|
2019
|
138 |
3 |
p. 1-9
|
artikel
|
| 2 |
Atomic basis functions for molecular electronic structure calculations
|
Laikov, Dimitri N.
|
|
2019
|
138 |
3 |
p. 1-13
|
artikel
|
| 3 |
Chemical bonding in the hexamethylbenzene–SO2+ dication
|
Pecher, Lisa
|
|
2019
|
138 |
3 |
p. 1-6
|
artikel
|
| 4 |
Combining polarizable embedding with the Frenkel exciton model: applications to absorption spectra with overlapping solute–solvent bands
|
Stendevad, Julie
|
|
2019
|
138 |
3 |
p. 1-14
|
artikel
|
| 5 |
DFT modelling of the infrared spectra for the isolated and the micro-hydrated forms of uracil
|
Pouchan, Claude
|
|
2019
|
138 |
3 |
p. 1-6
|
artikel
|
| 6 |
DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots
|
Montejo-Alvaro, F.
|
|
2019
|
138 |
3 |
p. 1-15
|
artikel
|
| 7 |
i-Motif DNA structures upon electric field exposure: completing the map of induced genetic errors
|
Cerón-Carrasco, José P.
|
|
2019
|
138 |
3 |
p. 1-6
|
artikel
|
| 8 |
Periodic density functional theory study of the Raman spectrum of the hydrated uranyl oxyhydroxide mineral becquerelite
|
Colmenero, Francisco
|
|
2019
|
138 |
3 |
p. 1-8
|
artikel
|
| 9 |
Quantitative and qualitative analyses of intermolecular interactions in neutral/deprotonated aspirin@β-CD inclusion complexes: QTAIM and NBO analyses
|
Bezzina, Belgacem
|
|
2019
|
138 |
3 |
p. 1-14
|
artikel
|
| 10 |
The “|Δμ| big is good” rule, the maximum hardness, and minimum electrophilicity principles
|
Miranda-Quintana, Ramón Alain
|
|
2019
|
138 |
3 |
p. 1-6
|
artikel
|
| 11 |
Theoretical investigations on mechanisms and kinetics of OH + (CH3)2NNH2 reaction in the atmosphere
|
Tang, Yizhen
|
|
2019
|
138 |
3 |
p. 1-7
|
artikel
|
| 12 |
Theoretical study of hydrogen abstraction by small radicals from cyclohexane-carbonyl-hydroperoxide
|
Tu, Yang
|
|
2019
|
138 |
3 |
p. 1-12
|
artikel
|
| 13 |
Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review
|
Wang, Ruirui
|
|
2019
|
138 |
3 |
p. 1-14
|
artikel
|
| 14 |
Trajectory-guided sampling for molecular dynamics simulation
|
Tao, Guohua
|
|
2019
|
138 |
3 |
p. 1-8
|
artikel
|
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