Improved reweighting protocols for variationally enhanced sampling simulations with multiple walkers
B Stevensson, M Edén - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
In molecular dynamics simulations utilizing enhanced-sampling techniques, reweighting is a
central component for recovering the targeted ensemble averages of the “unbiased” system …
central component for recovering the targeted ensemble averages of the “unbiased” system …
Structure and phase behavior of alkoxy benzoic acids in DMSO for thermodynamic applications: theoretical investigation
P Das, PL Praveen - Journal of Molecular Structure, 2021 - Elsevier
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 …
pn-Nonyloxy Benzoic acid (NOBA) which are homologues of alkoxy benzoic acid …
[HTML][HTML] Molecular modeling and density functional theory calculation of the coordination behavior of 4, 5-Dichloroimidazole with Cu (II) ion
Imidazole derivatives and compounds containing this moiety have been widely studied and
shown to be efficient biologically active compounds. Computational investigation of the …
shown to be efficient biologically active compounds. Computational investigation of the …
Driving forces of cationic dye adsorption, confinement, and long-range correlation in zeolitic materials
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 …
aqueous effluents. The efficiency of this adsorption depends strongly on the guest–host …
How the nature and charge of metal cations affect vibrations in acetone solvent molecules
A Phasuk, J Lemaire, V Steinmetz, P Maître… - Physical Chemistry …, 2024 - pubs.rsc.org
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 …
molecules are collected to investigate how the metal charge, number of solvent molecules …
Role of Anions in 5‐Hydroxymethylfurfural Solvation in Ionic Liquids from Molecular Dynamics Simulations
H Montes‐Campos, T Méndez‐Morales… - Advanced Theory …, 2022 - Wiley Online Library
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 …
balance the enhancement of reactivity with a facile product recovery. A challenging case is …
Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis
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 …
different scales from ab initio to force field calculations with both implicit solvent and explicit …
A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl 2/t-BuCl with bis (2-chloroethyl) ether in hexanes
X Yan, M Du, J Li, Y Xue, Y Wu, H Zhang… - Physical Chemistry …, 2024 - pubs.rsc.org
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 …
dichloride (EADC) combined with bis (2-chloroethyl) ether (CEE) in n-hexane solvent has …
Piecewise multipole-expansion implicit solvation for arbitrarily shaped molecular solutes
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 …
incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the …
Solvent effects on heterogeneous catalysis for the selective hydrogenation
J Li, Y Xi, Y Qiao, Z Zhao, J Liu, F Li - ChemCatChem, 2024 - Wiley Online Library
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 …
catalytic reactions, which is extensively employed in the hydrogenation of unsaturated …