Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS - Petris, Panagiotis C; Becherer, Paul; Fraaije, Johannes G. E. M (Journal of chemical information and modeling, 2021)
Keywords: Algorithms; Alkanes; Charge density; Coefficients; Computational Biochemistry; Empirical analysis; Hydrogen bonding; Hydrogen bonds; Mathematical models; Sampling methods