| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A probabilistic approach for estimating water permeability in pressure-driven membranes
|
Boateng, Linkel K.
|
|
2016
|
22 |
8 |
p. 1-12
|
artikel
|
| 2 |
A relativistic DFT probe of polypyrrolic macrocyclic diuranium(III) complexes with terminal solvents and iodines
|
Su, Dong-Mei
|
|
2016
|
22 |
8 |
p. 1-6
|
artikel
|
| 3 |
A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxide
|
Zhao, Shuang
|
|
2016
|
22 |
8 |
p. 1-10
|
artikel
|
| 4 |
Computational investigation on MBn (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38)
|
Xu, Qianhui
|
|
2016
|
22 |
8 |
p. 1-11
|
artikel
|
| 5 |
Dimerization of quercetin, Diels-Alder vs. radical-coupling approach: a joint thermodynamics, kinetics, and topological study
|
Fourré, Isabelle
|
|
2016
|
22 |
8 |
p. 1-14
|
artikel
|
| 6 |
Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation
|
Su, Ji-Guo
|
|
2016
|
22 |
8 |
p. 1-9
|
artikel
|
| 7 |
Effects of the adsorption of alkali metal oxides on the electronic, optical, and thermodynamic properties of the Mg12O12nanocage: a density functional theory study
|
Mohammadi Hesari, Asghar
|
|
2016
|
22 |
8 |
p. 1-8
|
artikel
|
| 8 |
Efficient modulation of optical and electrical properties of X-shaped thermally activated delayed fluorescence emitters by substitution
|
Fan, Jianzhong
|
|
2016
|
22 |
8 |
p. 1-8
|
artikel
|
| 9 |
Erratum to: Microsolvation and hydration enthalpies of CaC2O4(H2O)n (n = 0-16) and C2O42-(H2O)n (n = 0-14): an ab initio study
|
Rosas-García, Victor M.
|
|
2016
|
22 |
8 |
p. 1
|
artikel
|
| 10 |
Examination of the quality of various force fields and solvation models for the equilibrium simulations of GA88 and GB88
|
Zeng, Juan
|
|
2016
|
22 |
8 |
p. 1-14
|
artikel
|
| 11 |
Homology modeling, substrate docking, and molecular simulation studies of mycobacteriophage Che12 lysin A
|
Saadhali, Shainaba A
|
|
2016
|
22 |
8 |
p. 1-12
|
artikel
|
| 12 |
Influence of the chelator structures on the stability of Re and Tc tricarbonyl complexes with iminodiacetic acid tridentate ligands: a computational study
|
Hernández-Valdés, Daniel
|
|
2016
|
22 |
8 |
p. 1-12
|
artikel
|
| 13 |
Investigating the mechanism of the selective hydrogenation reaction of cinnamaldehyde catalyzed by Ptn clusters
|
Li, Laicai
|
|
2016
|
22 |
8 |
p. 1-11
|
artikel
|
| 14 |
Investigating the substrate binding mechanism of sulfotransferase 2A1 based on substrate tunnel analysis: a molecular dynamics simulation study
|
Zhao, Li
|
|
2016
|
22 |
8 |
p. 1-6
|
artikel
|
| 15 |
Modulating the strength of tetrel bonding through beryllium bonding
|
Liu, Mingxiu
|
|
2016
|
22 |
8 |
p. 1-10
|
artikel
|
| 16 |
Pharmacophore development and screening for discovery of potential inhibitors of ADAMTS-4 for osteoarthritis therapy
|
Verma, Priyanka
|
|
2016
|
22 |
8 |
p. 1-13
|
artikel
|
| 17 |
Reexamination of structures, stabilities, and electronic properties of holmium-doped silicon clusters HoSin (n = 12–20)
|
Hou, Liyuan
|
|
2016
|
22 |
8 |
p. 1-10
|
artikel
|
| 18 |
Sodium-ion electrolytes based on ionic liquids: a role of cation-anion hydrogen bonding
|
Chaban, Vitaly V.
|
|
2016
|
22 |
8 |
p. 1-8
|
artikel
|
| 19 |
Structural determination of complex natural products by quantum mechanical calculations of 13C NMR chemical shifts: development of a parameterized protocol for terpenes
|
Albuquerque, Ana Carolina Ferreira de
|
|
2016
|
22 |
8 |
p. 1-7
|
artikel
|
| 20 |
TD-DFT calculations and thermal effects on conformers of calmagite in protic solvents varying the degree of protonation
|
Cisneros-García, Z. N.
|
|
2016
|
22 |
8 |
p. 1-12
|
artikel
|
| 21 |
The charge mobilities in fused ring Oligothiophenes and their derivatives: influence of molecular structures
|
Liu, Yujuan
|
|
2016
|
22 |
8 |
p. 1-6
|
artikel
|
| 22 |
The inner-induced effects of YCN in C76 on the structures and nonlinear optical properties
|
Gao, Feng-Wei
|
|
2016
|
22 |
8 |
p. 1-7
|
artikel
|
| 23 |
The role of OH…O and CH…O hydrogen bonds and H…H interactions in ethanol/methanol–water heterohexamers
|
Mejía, Sol M.
|
|
2016
|
22 |
8 |
p. 1-10
|
artikel
|
| 24 |
Van der Waals molecular interactions in the organic functionalization of graphane, silicane, and germanane with alkene and alkyne molecules: a DFT-D2 study
|
Rubio-Pereda, Pamela
|
|
2016
|
22 |
8 |
p. 1-10
|
artikel
|
| 25 |
Z-Isomers of (4α→6″, 2α→O→1″)-phenylflavan substituted with R′=R=OH. Conformational properties, electronic structure and aqueous solvent effects
|
Bentz, Erika N.
|
|
2016
|
22 |
8 |
p. 1-15
|
artikel
|
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