| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of cationic water cluster (H2O)13+ via particle swarm optimization algorithm
|
Wen, Yi-Ming
|
|
2019
|
138 |
6 |
p. 1-14
|
artikel
|
| 2 |
A partition function for atoms and bonds in molecules
|
Awad, Ibrahim E.
|
|
2019
|
138 |
6 |
p. 1-18
|
artikel
|
| 3 |
A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes
|
Yang, Baozhu
|
|
2019
|
138 |
6 |
p. 1-10
|
artikel
|
| 4 |
Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors
|
Flores-Holguín, Norma
|
|
2019
|
138 |
6 |
p. 1-9
|
artikel
|
| 5 |
Microsolvation of lithium–phosphorus double helix: a DFT study
|
Jana, Gourhari
|
|
2019
|
138 |
6 |
p. 1-10
|
artikel
|
| 6 |
New insights into Fe–H$$_{2}$$2 and Fe–H$$^{-}$$- bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study
|
Makoś, Małgorzata Z.
|
|
2019
|
138 |
6 |
p. 1-18
|
artikel
|
| 7 |
Prediction of aqueous solubility by treatment of COSMO-RS data with empirical solubility equations: the roles of global orbital cut-off and COSMO solvent radius
|
Wahab, Olaide O.
|
|
2019
|
138 |
6 |
p. 1-13
|
artikel
|
| 8 |
The density response kernel, the Fukui function, and other response functions from the Kohn–Sham orbitals
|
Cedillo, Andrés
|
|
2019
|
138 |
6 |
p. 1-7
|
artikel
|
| 9 |
Unexpected molecular mechanism of trimethylsilyl bromide elimination from 2-(trimethylsilyloxy)-3-bromo-3-methyl-isoxazolidines
|
Kącka-Zych, Agnieszka
|
|
2019
|
138 |
6 |
p. 1-10
|
artikel
|
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