| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Applying PyRosetta molecular energies to separate properly oriented protein models from mirror models, obtained from contact maps
|
Kurczynska, Monika
|
|
2016
|
22 |
5 |
p. 1-10
|
artikel
|
| 2 |
Deprotonation and acidity characterization of biomass sugars: a first-principles study
|
Yang, Gang
|
|
2016
|
22 |
5 |
p. 1-10
|
artikel
|
| 3 |
DFT studies on the structural and vibrational properties of polyenes
|
Kupka, Teobald
|
|
2016
|
22 |
5 |
p. 1-11
|
artikel
|
| 4 |
Exploring the cocrystallization potential of urea and benzamide
|
Cysewski, Piotr
|
|
2016
|
22 |
5 |
p. 1-10
|
artikel
|
| 5 |
First-principles study of water desorption from montmorillonite surface
|
Zhang, Yao
|
|
2016
|
22 |
5 |
p. 1-9
|
artikel
|
| 6 |
Functionalization of fullerene via the Bingel reaction with α-chlorocarbanions: an ONIOM approach
|
Thong, Nguyen Minh
|
|
2016
|
22 |
5 |
p. 1-8
|
artikel
|
| 7 |
Improvements in GROMACS plugin for PyMOL including implicit solvent simulations and displaying results of PCA analysis
|
Makarewicz, Tomasz
|
|
2016
|
22 |
5 |
p. 1-7
|
artikel
|
| 8 |
International conference on “Modeling Interaction in Biomolecules VII”, held in Prague, 14–18 September 2015
|
Burda, Jaroslav V.
|
|
2016
|
22 |
5 |
p. 1
|
artikel
|
| 9 |
Kudi: A free open-source python library for the analysis of properties along reaction paths
|
Vogt-Geisse, Stefan
|
|
2016
|
22 |
5 |
p. 1-5
|
artikel
|
| 10 |
Locating structures and evolution pathways of reconstructed rutile TiO2(011) using genetic algorithm aided density functional theory calculations
|
Ding, Pan
|
|
2016
|
22 |
5 |
p. 1-10
|
artikel
|
| 11 |
Non-covalent carriage of anticancer agents by humanized antibody trastuzumab
|
Yadav, Arpita
|
|
2016
|
22 |
5 |
p. 1-15
|
artikel
|
| 12 |
On the performance of ruthenium dyes in dye sensitized solar cells: a free cluster approach based on theoretical indexes
|
Barrera, M.
|
|
2016
|
22 |
5 |
p. 1-15
|
artikel
|
| 13 |
TD-DFT investigation of D–π–A organic dyes with thiophene moieties as π-spacers for use as sensitizers in DSSCs
|
Hasanein, Ahmed A.
|
|
2016
|
22 |
5 |
p. 1-14
|
artikel
|
| 14 |
Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide
|
Gao, Hong-fei
|
|
2016
|
22 |
5 |
p. 1-11
|
artikel
|
| 15 |
Theoretical investigations on the stability of alkali metal substituted phenylpentazole
|
Zhang, Xueli
|
|
2016
|
22 |
5 |
p. 1-8
|
artikel
|
| 16 |
Theoretical study of the regioselective cyclization of enaminones in the construction of benzofurans and indoles
|
Herrera, Rafael
|
|
2016
|
22 |
5 |
p. 1-13
|
artikel
|
| 17 |
Theoretical study on the initial reaction mechanisms of ansa-metallocene zirconium precursor on hydroxylated Si(1 0 0) surface
|
Zhou, Guangfen
|
|
2016
|
22 |
5 |
p. 1-9
|
artikel
|
| 18 |
Transport properties of simple organic molecules in a transmembrane cyclic peptide nanotube
|
Xu, Jian
|
|
2016
|
22 |
5 |
p. 1-12
|
artikel
|
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