| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment
|
Wappett, Dominique A.
|
|
|
140 |
6 |
|
artikel
|
| 2 |
A new active learning approach for global optimization of atomic clusters
|
Lourenço, Maicon Pierre
|
|
|
140 |
6 |
|
artikel
|
| 3 |
Bonding in M(NHBMe)2 and M[Mn(CO)5]2 complexes (M=Zn, Cd, Hg; NHBMe=(HCNMe)2B): divalent group 12 metals with zero oxidation state
|
Pan, Sudip
|
|
|
140 |
6 |
|
artikel
|
| 4 |
Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation
|
Mercero, Jose M.
|
|
|
140 |
6 |
|
artikel
|
| 5 |
Copper and neurodegenerative disorders: potential drugs for possible successful treatment
|
Martínez, Ana
|
|
|
140 |
6 |
|
artikel
|
| 6 |
Detailed theoretical kinetics studies on the product formation from the reaction of the criegee intermediate CH2OO with H2O molecule
|
Saheb, Vahid
|
|
|
140 |
6 |
|
artikel
|
| 7 |
Diabatic potential energy curves for the 4Π states of SH
|
Kashinski, D. O.
|
|
|
140 |
6 |
|
artikel
|
| 8 |
Effect of cobalt doping on H2 generation mechanism of Mo-edge from density functional theory
|
Han, Yan-Xia
|
|
|
140 |
6 |
|
artikel
|
| 9 |
Electronic excited states of benzene in interaction with water clusters: influence of structure and size
|
Ben Amor, Nadia
|
|
|
140 |
6 |
|
artikel
|
| 10 |
Explicit solvation effects on low-index Fe surfaces and small particles as adsorbents of Arsenic species: a DFT study
|
Tobón, Leslie L. Alfonso
|
|
|
140 |
6 |
|
artikel
|
| 11 |
Including tunneling into the classical cross sections and rate constants for the N(2D) + H2 (v = 0, j = 0) reaction
|
Larrégaray, Pascal
|
|
|
140 |
6 |
|
artikel
|
| 12 |
Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping
|
Laurens, Gaétan
|
|
|
140 |
6 |
|
artikel
|
| 13 |
On the stabilization of the Li+-Li+ interaction by microsolvation with rare-gas atoms
|
Andrade, M. D. de
|
|
|
140 |
6 |
|
artikel
|
| 14 |
Relativistic effects for the superheavy reaction Og + 2Ts2 → OgTs4 (Td or D4h): dramatic relativistic effects for atomization energy of superheavy Oganesson tetratennesside OgTs4 and prediction of the existence of tetrahedral OgTs4
|
Malli, Gulzari L.
|
|
|
140 |
6 |
|
artikel
|
| 15 |
Self-interaction-correction and electron removal energies
|
Reinhard, P. G.
|
|
|
140 |
6 |
|
artikel
|
| 16 |
Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride
|
Kang, Jia-Xin
|
|
|
140 |
6 |
|
artikel
|
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