Solv: an alternative continuum model implementation based on fixed atomic charges, scaled particle theory, and the atom–atom potential method
Y Minenkov - Journal of Chemical Theory and Computation, 2023 - ACS Publications
An alternative continuum model implementation is reported. The electrostatic contribution to
the solvation Gibbs free energy utilizes the noniterative conductor-like screening model of …
the solvation Gibbs free energy utilizes the noniterative conductor-like screening model of …
Dissecting the Enantioselective Neurotoxicity of Isocarbophos: Chiral Insight from Cellular, Molecular, and Computational Investigations
JQ Wang, ZC He, W Peng, TH Han, Q Mei… - Chemical Research …, 2023 - ACS Publications
Chiral organophosphorus pollutants are found abundantly in the environment, but the
neurotoxicity risks of these asymmetric chemicals to human health have not been fully …
neurotoxicity risks of these asymmetric chemicals to human health have not been fully …
A Gaussian field approach to the solvation of spherical ions in electrolyte solutions
In this work, the electrostatic response of an electrolyte solution to a spherical ion is studied
with a Gaussian field theory. In order to capture the ionic correlation effect in concentrated …
with a Gaussian field theory. In order to capture the ionic correlation effect in concentrated …
Polar and dispersive surface tension components of water-guanidinium chloride (Gdmcl) binary mixtures
Z Zhang - Colloids and Surfaces A: Physicochemical and …, 2023 - Elsevier
Interfacial interaction of water with guanidinium chloride (GdmCl) is crucial to understanding
protein solubility and denaturing mechanism. However, molecularly resolved parameters …
protein solubility and denaturing mechanism. However, molecularly resolved parameters …
A combination of QM and MM techniques to quantify the solvent effects on applications of catalysis and ligand separation under aqueous conditions
RAG Carcamo - 2024 - search.proquest.com
Solvent effects have a great relevance in various areas of chemistry. In particular, solvents
are used in catalysis and separations, with many applications ranging from biomass and syn …
are used in catalysis and separations, with many applications ranging from biomass and syn …