| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A fast loop-closure algorithm to accelerate residue matching in computational enzyme design
|
Xue, Jing
|
|
2016
|
22 |
2 |
p. 1-13
|
artikel
|
| 2 |
A two-layer ONIOM study of thiophene cracking catalyzed by proton- and cation-exchanged FAU zeolite
|
Sun, Yingxin
|
|
2016
|
22 |
2 |
p. 1-16
|
artikel
|
| 3 |
COMPASS II: extended coverage for polymer and drug-like molecule databases
|
Sun, Huai
|
|
2016
|
22 |
2 |
p. 1-10
|
artikel
|
| 4 |
Electronic structure, rovibrational, and dipole moment calculations for the AsCl molecule
|
Mourad, Khaled A.
|
|
2016
|
22 |
2 |
p. 1-7
|
artikel
|
| 5 |
Metal–metal bonding and aromaticity in [M2(NHCHNH)3]2 (μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh)
|
Yan, Xiuli
|
|
2016
|
22 |
2 |
p. 1-9
|
artikel
|
| 6 |
Research on structures, mechanical properties, and mechanical responses of TKX-50 and TKX-50 based PBX with molecular dynamics
|
Ma, Song
|
|
2016
|
22 |
2 |
p. 1-11
|
artikel
|
| 7 |
The encapsulated lithium effect on the first hyperpolarizability of C60Cl2 and C60F2
|
Song, Yao-Dong
|
|
2016
|
22 |
2 |
p. 1-7
|
artikel
|
| 8 |
The mechanism of the effect of U18666a on blocking the activity of 3β-hydroxysterol Δ-24-reductase (DHCR24): molecular dynamics simulation study and free energy analysis
|
Quan, Xiaoping
|
|
2016
|
22 |
2 |
p. 1-12
|
artikel
|
| 9 |
Theoretical study of enzymatically catalyzed tautomerization of carbon acids in aqueous solution: quantum calculations and steered molecular dynamics simulations
|
Tolosa, Santiago
|
|
2016
|
22 |
2 |
p. 1-12
|
artikel
|
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