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The scaffolds for the 249 molecules with large prediction errors (MAE > 1.0) were examined systematically.
Then, the scaffolds of the 249 molecules with large prediction errors were generated and analyzed.
A new approach for designing molecules with large hyperpolarizabilities is proposed.
These structures can have some unique characteristics for absorption or/and filter of special molecules with large specific area.
Methods have been developed to formulate organic molecules with large alkyl tails in water-based products (Yang and Jovancicevic 2009).
BNPG is suitable for detecting molecules with large molecular weight and maintains the enzyme activity (Wittig et al., 2006).
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Smaller molecules with larger charges hit the detector first; heavier ones with less charge take longer.
For some compounds, the main obstacles to finding feasible biochemical pathways were the lack of appropriate, natural starting compounds and a low diversity of biochemical coupling reactions necessary to synthesize molecules with larger molecular size.
The peak-to peak separation (ΔEp) increases from 125 mV in 6(a) to 240 mV in 6(c), suggesting sluggish electron transfer in molecules with larger dendritic ligands.
As the minimum of ThT molecule energy in excited state is at φ = 90 (270)°, this process will lead to the change of the initial distribution of φ angle causing an increase in the fraction of molecules with larger φ.
Molecules with larger MW showed lower diffusion coefficients.
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