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Molecular modelling studies were performed to rationalize the observed enzymatic inhibitions.
For these purposes, some observational, experimental and numerical modelling studies were conducted.
Three independent modelling studies were carried out to test the suitability of the conceptual and numerical model to describe the observations of accelerated column tests.
One non-strengthened control beam and twelve strengthened beams using different types and dimensions of CFRP strips in both experimental test and simulation modelling studies were investigated.
Molecular modelling studies were performed via Density Functional Theory DFTT) employing Becke's LYP (B3LYP) exchange-correlation functional and the 6-31G p,d) basis set.
Systematic characterisation, catalytic testing using 2-butanol as dual functional solvent-H-donor, and kinetic modelling studies were performed using the Zr,Al-containing micro- and mesoporous materials.
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The co-evolution of host and parasite of a natural system has been extensively studied, primarily through theoretical modelling, which is recently reviewed [ 22]; most of these modelling studies are based on the gene-for-gene (GFG) theory and focused on the outcome of this coevolution process.
Often modelling studies are required in order to understand basic principles of different propagation phenomena.
However, our study was not designed for this question and more modelling studies are needed as well as a thorough follow-up that varies tACS intensities within subjects to investigate this further.
Catchment scale, landscape scale and modelling studies are not the focus of this review and are only briefly addressed.
The modelling studies are valuable for revealing the steric relationships between active sites and substrate molecules, for calculating the most likely structures, and for revealing non-bonded interactions.
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