A probabilistic approach for estimating water permeability in pressure-driven membranes.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3049-2
- By:
- Publication type:
- Article
Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 8
Results: 25
1
2
Homology modeling, substrate docking, and molecular simulation studies of mycobacteriophage Che12 lysin A.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3056-3
- By:
- Publication type:
- Article
3
Reexamination of structures, stabilities, and electronic properties of holmium-doped silicon clusters HoSi<sub>n</sub> (n = 12–20)
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3058-1
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- Publication type:
- Article
4
Van der Waals molecular interactions in the organic functionalization of graphane, silicane, and germanane with alkene and alkyne molecules: a DFT-D2 study.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3048-3
- By:
- Publication type:
- Article
5
A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxide.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3063-4
- By:
- Publication type:
- Article
6
A relativistic DFT probe of polypyrrolic macrocyclic diuranium(III) complexes with terminal solvents and iodines.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3062-5
- By:
- Publication type:
- Article
7
Modulating the strength of tetrel bonding through beryllium bonding.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3060-7
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- Publication type:
- Article
8
Efficient modulation of optical and electrical properties of X-shaped thermally activated delayed fluorescence emitters by substitution.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3047-4
- By:
- Publication type:
- Article
9
The charge mobilities in fused ring Oligothiophenes and their derivatives: influence of molecular structures.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3046-5
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- Publication type:
- Article
10
Computational investigation on MB<sub>n</sub> (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38)
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3055-4
- By:
- Publication type:
- Article
11
TD-DFT calculations and thermal effects on conformers of calmagite in protic solvents varying the degree of protonation.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3054-5
- By:
- Publication type:
- Article
12
Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3052-7
- By:
- Publication type:
- Article
13
Dimerization of quercetin, Diels-Alder vs. radical-coupling approach: a joint thermodynamics, kinetics, and topological study.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3051-8
- By:
- Publication type:
- Article
14
The role of OH…O and CH…O hydrogen bonds and H…H interactions in ethanol/methanol–water heterohexamers.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3050-9
- By:
- Publication type:
- Article
15
Structural determination of complex natural products by quantum mechanical calculations of <sup>13</sup>C NMR chemical shifts: development of a parameterized protocol for terpenes.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3045-6
- By:
- Publication type:
- Article
16
Effects of the adsorption of alkali metal oxides on the electronic, optical, and thermodynamic properties of the Mg<sub>12</sub>O<sub>12</sub>nanocage: a density functional theory study.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3044-7
- By:
- Publication type:
- Article
17
Influence of the chelator structures on the stability of Re and Tc tricarbonyl complexes with iminodiacetic acid tridentate ligands: a computational study.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3043-8
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- Publication type:
- Article
18
Investigating the substrate binding mechanism of sulfotransferase 2A1 based on substrate tunnel analysis: a molecular dynamics simulation study.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3041-x
- By:
- Publication type:
- Article
19
The inner-induced effects of YCN in C<sub>76</sub> on the structures and nonlinear optical properties.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3040-y
- By:
- Publication type:
- Article
20
Investigating the mechanism of the selective hydrogenation reaction of cinnamaldehyde catalyzed by Pt<sub>n</sub> clusters.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3039-4
- By:
- Publication type:
- Article
21
Pharmacophore development and screening for discovery of potential inhibitors of ADAMTS-4 for osteoarthritis therapy.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3035-8
- By:
- Publication type:
- Article
22
Z-Isomers of (4α→6″, 2α→O→1″)-phenylflavan substituted with R′=R=OH. Conformational properties, electronic structure and aqueous solvent effects.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3034-9
- By:
- Publication type:
- Article
23
Examination of the quality of various force fields and solvation models for the equilibrium simulations of GA88 and GB88.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3027-8
- By:
- Publication type:
- Article
24
Sodium-ion electrolytes based on ionic liquids: a role of cation-anion hydrogen bonding.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 8, p. 1, doi. 10.1007/s00894-016-3042-9
- By:
- Publication type:
- Article
25
Erratum to: Microsolvation and hydration enthalpies of CaCO(HO) ( n = 0-16) and CO(HO) ( n = 0-14): an ab initio study.
- Published in:
- 2016
- By:
- Publication type:
- Erratum