September 2024 - 12 articles
Solute descriptors derived from experimental solubility data for oxybenzone dissolved in 21 different organic solvents indicate that the hydrogen atom on the hydroxyl functional group forms an intramolecular hydrogen bond with the lone electron pair...
Many ionic liquids, including alkylimidazolium salts, form a nanoheterogeneous structure with polar and apolar domains in their liquid phase. Using molecular dynamics simulations, the influence of the structure of the cations of a series of aprotic (...
In this work, an approach to the calculation of hydrogen bonding enthalpies is proposed. It employs the correlation proposed by M.H. Abraham, establishing the connection between the equilibrium constant (KHB) and acidity (α2H) and basicity (&be...
We review the statistical mechanic foundations of the fundamental structure-making/breaking functions, leading to the rigorous description of the solute-induced perturbation of the solvent environment for the understanding of the solvation process of...
New experimental vapour pressures and vaporisation enthalpies of the ionic liquids [2,4-dimethyl-1,2,4-triazolium][NTf2], [2-methyl-4-ethyl-1,2,4-triazolium][NTf2], and [2-ethyl-4-methyl-1,2,4-triazolium][NTf2] were measured using the Langmuir method...
The geometries and vibrational frequencies of various configurations of XO4m−(H2O)n, X = Fe, Ru, Os, m = 0; X = Mn, Tc, Re, m = 1; X = Cr, Mo, W, m = 2; and X = Nb, Ta, m = 3; n = 0–6 are calculated at various levels up to MP2/6-31+G* and...
A dense artificial neural network, ESE-ΔH-DNN, with two hidden layers for calculating both solvation free energies ΔG°solv and enthalpies ΔH°solv for neutral solutes in organic solvents is proposed. The input features are ge...
This study explores the application of fine-tuned large language models for predicting physicochemical properties, specifically focusing on Abraham model solute descriptors (E, S, A, B, V) and modified solvent parameters (e0, s0, a0, b0, v0). By leve...
Deep eutectic solvents (DESs) have emerged as viable alternatives to toxic organic solvents. The most intriguing aspect of these solvents is perhaps the widely varying physicochemical properties emerging from the changes in the constituents that form...
Years of massive applications of high-throughput atomistic modeling tools such as molecular docking and end-point free energy calculations in the drug industry and academic exploration have made them indispensable parts of hierarchical screening. Whi...
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