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Based on MVVM architectural pattern, the molecular models are two-way bound as ViewModel between the controllers and view.
In this approach molecular models are employed as refinement for calculating data required by the continuum solver.
The molecular models are integrated with a rate-based model of an amine-based CO2 capture process4, which is implemented in the gPROMS modelling environment.
Three molecular models are proposed to depict visually the effect of PEO with different molecular weights on chain conformations and entanglements of SA.
The analysis indicates that the reported relationship between tracer diffusivity and intrinsic diffusivity derived from molecular models are consistent with irreversible thermodynamics.
Molecular models are proposed to study the enantioselective adsorption of enantiopure propylene oxide (PO) species on platinum surfaces modified by preadsorption of enantiopure 1- 1-naphthyl)ethylamine (NEA) chiral species.
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The molecular models were produced with PyMOL (The PyMOL Molecular Graphics System, Version 1.8.5.0, Schrodinger, LLC).
Main active sites and their molecular models were built.
Molecular models were proposed based on STM images and reproduced with density-functional theory calculations.
However, despite the immense number of investigations carried out on these compounds, no detailed molecular models were proposed for them.
Though the structure for potassium decanoate A has been investigated by Lomer [75], no three-dimensional molecular models were proposed to explain its' molecular and lattice packing.
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