Single-ion solvation free energy: A new cluster–continuum approach based on the cluster expansion method
VC Rufino, JR Pliego Jr - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Accurate calculation of the solvation free energy of single ions remains an important goal,
involving development in the dielectric continuum solvation models, and statistical …
involving development in the dielectric continuum solvation models, and statistical …
Theoretical investigation of the cooperative effect of solvent: a case study
The effect of solvent was investigated at the DFT level, M06-2X/6-31++ G (d, p), for the
implicit, namely the universal solvent model based on solute electron density (SMD) and …
implicit, namely the universal solvent model based on solute electron density (SMD) and …
Atomic-Level Mechanism, Solvent Effect, and Potential of the Mean Force of the F– + CH3CH2Cl SN2 Reaction in Aqueous Solution
Y Li, C Li, D Gao, D Wang - The Journal of Physical Chemistry A, 2022 - ACS Publications
We investigate the bimolecular nucleophilic substitution (SN2) reaction of F–with CH3CH2Cl
in aqueous solution using combined multilevel quantum mechanism (ML-QM) theories with …
in aqueous solution using combined multilevel quantum mechanism (ML-QM) theories with …
Role of Explicit Solvation in Computational Modeling of Chemical Reactions: Mechanism of Cu (I) Transfer Between Thiolate-Based Chelators in Water
S Ghosh, SH Hassan, A Das - The Journal of Physical Chemistry …, 2024 - ACS Publications
Solvation plays important roles in controlling the thermodynamic and kinetic aspects of
chemical reactions. The conventional approaches to treat solvation via electronic structure …
chemical reactions. The conventional approaches to treat solvation via electronic structure …
Virtual Screening-Based Study of Novel Anti-Cancer Drugs Targeting G-Quadruplex
R Ouyang, J Liu, S Wang, W Zhang, K Feng, C Liu… - Pharmaceutics, 2023 - mdpi.com
In order to develop new anti-cancer drugs more efficiently and reduce side effects based on
active drug targets, the virtual drug screening was carried out through the target of G …
active drug targets, the virtual drug screening was carried out through the target of G …
Unprecedented Bonding Dynamics during THF and DMSO Molecular Hydration
C Sun, Y Zhou - 2024 - chemrxiv.org
Hydration of organic molecules determines the fascinating properties of aqueous solutions
with challenges for understanding the bonding and electronic dynamics. We found three …
with challenges for understanding the bonding and electronic dynamics. We found three …
[PDF][PDF] Magnetic Fields and Manipulation of Water Behaviors: A Viable Method for Reducing RO Specific Energy Consumption
M Seyyedi, T Wu - … of the 2022 Membrane Technology Conference …, 2022 - researchgate.net
The use of magnetic fields to cause changes in the properties of aqueous media presents
new opportunities for improving the performance of membrane systems. Many promising …
new opportunities for improving the performance of membrane systems. Many promising …