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