| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A quantum chemical definition of electron–nucleus correlation
|
Cassam-Chenaï, Patrick
|
|
2017
|
136 |
4 |
p. 1-12
|
artikel
|
| 2 |
A theoretical investigation of water–solute interactions: from facial parallel to guest–host structures
|
Kalai, Cairedine
|
|
2017
|
136 |
4 |
p. 1-12
|
artikel
|
| 3 |
A theoretical study of the HnF4−nSi:N-base (n = 1–4) tetrel-bonded complexes
|
Marín-Luna, Marta
|
|
2017
|
136 |
4 |
p. 1-9
|
artikel
|
| 4 |
Comparison between cluster and supercell approaches: the case of defects in diamond
|
Salustro, Simone
|
|
2017
|
136 |
4 |
p. 1-13
|
artikel
|
| 5 |
Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4)
|
Frau, Juan
|
|
2017
|
136 |
4 |
p. 1-7
|
artikel
|
| 6 |
Development of a polarizable and flexible model of the hydrated ion potential to study the intriguing case of Sc(III) hydration
|
Caralampio, Daniel Z.
|
|
2017
|
136 |
4 |
p. 1-8
|
artikel
|
| 7 |
DFT modelling of the infrared spectra for isolated and aqueous forms of adenine
|
Thicoipe, Sandrine
|
|
2017
|
136 |
4 |
p. 1-6
|
artikel
|
| 8 |
Diffusion of the small, very polar, drug piracetam through a lipid bilayer: an MD simulation study
|
Ribeiro, Rui P.
|
|
2017
|
136 |
4 |
p. 1-10
|
artikel
|
| 9 |
Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study
|
Oliva, Mónica
|
|
2017
|
136 |
4 |
p. 1-11
|
artikel
|
| 10 |
Enhancing sampling in atomistic simulations of solid-state materials for batteries: a focus on olivine $$\hbox {NaFePO}_4$$NaFePO4
|
Escribano, Bruno
|
|
2017
|
136 |
4 |
p. 1-15
|
artikel
|
| 11 |
Feature functional theory–binding predictor (FFT–BP) for the blind prediction of binding free energies
|
Wang, Bao
|
|
2017
|
136 |
4 |
p. 1-22
|
artikel
|
| 12 |
Highly accurate computation of free energies in complex systems through horsetail QM/MM molecular dynamics combined with free-energy perturbation theory
|
Martins-Costa, Marilia T. C.
|
|
2017
|
136 |
4 |
p. 1-7
|
artikel
|
| 13 |
Hirshfeld partitioning from non-extensive entropies
|
Heidar-Zadeh, Farnaz
|
|
2017
|
136 |
4 |
p. 1-9
|
artikel
|
| 14 |
Temperature effects on the friction-like mode of graphite
|
Menéndez, C.
|
|
2017
|
136 |
4 |
p. 1-6
|
artikel
|
| 15 |
Theoretical investigation of water-gas shift reaction catalyzed by water-soluble Rh(III)–EDTA complex
|
Cao, Zhaoru
|
|
2017
|
136 |
4 |
p. 1-11
|
artikel
|
| 16 |
Theoretical study of a proton wire mechanism for the peptide bond formation in the ribosome
|
Acosta-Silva, Carles
|
|
2017
|
136 |
4 |
p. 1-8
|
artikel
|
| 17 |
Theoretical study of the catalytic mechanism of glyoxylate carboligase and its mutant V51E
|
Zhang, Jing
|
|
2017
|
136 |
4 |
p. 1-15
|
artikel
|
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