In molecular dynamics simulations utilizing enhanced-sampling techniques, reweighting is a
central component for recovering the targeted ensemble averages of the “unbiased” system …

This manuscript emphasizes the phase behavior of pn-Octyloxy Benzoic acid (OOBA) and
pn-Nonyloxy Benzoic acid (NOBA) which are homologues of alkoxy benzoic acid …

Imidazole derivatives and compounds containing this moiety have been widely studied and
shown to be efficient biologically active compounds. Computational investigation of the …

Zeolitic materials are commonly used to capture emergent contaminants in water or complex
aqueous effluents. The efficiency of this adsorption depends strongly on the guest–host …

Vibrational spectra of a series of gas-phase metal 1+ and 2+ ions solvated by acetone
molecules are collected to investigate how the metal charge, number of solvent molecules …

The proper selection of solvents for biomass upgrading is a crucial task as it should carefully
balance the enhancement of reactivity with a facile product recovery. A challenging case is …

In this work, we review recent studies in the field of computational solvation. Methods at
different scales from ab initio to force field calculations with both implicit solvent and explicit …

The mechanism of cationic polymerization of isobutylene catalyzed by t-BuCl/ethylaluminum
dichloride (EADC) combined with bis (2-chloroethyl) ether (CEE) in n-hexane solvent has …

The multipole-expansion (MPE) model is an implicit solvation model used to efficiently
incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the …

Solvent effects add a new dimension for tuning the activity and selectivity of heterogeneous
catalytic reactions, which is extensively employed in the hydrogenation of unsaturated …