Concept
Partial charge
Related publications (36)
Molecular insights into the electrical double layer of colloidal oxide particles obtained through second harmonic scattering
Photocatalytic applications play an essential role in the search for alternative energy sources and environmental decontamination techniques. It is of fundamental interest to understand on a molecular level the aqueous solid/liquid interface, where photoca ...
EPFL2022Resolving the charging paradox of neat oil droplets in water
The thesis covers the series of questions regarding the molecular structure and charge of oil nanodroplets in water. This work proposes a mechanism responsible for the stabilization of oil nanodroplets in water, which does not involve OH- adsorption. First ...
EPFL2022Catechol Containing Polyelectrolyte Complex Nanoparticles as Local Drug Delivery System for Bortezomib at Bone Substitute Materials
Martin Guillermo Mueller, Jeremy Pak Hei Wong
The proteasome inhibitor bortezomib (BZM) is one of the most potent anti-cancer drugs in the therapy of multiple myeloma. In this study, an adhesive drug delivery system (DDS) for BZM was developed. Therefore, we extended the present DDS concept of polyele ...
2020Self-Propulsion of Active Colloids via Ion Release: Theory and Experiments
Ignacio Pagonabarraga Mora, Samuel Sanchez
We study the self-propulsion of a charged colloidal particle that releases ionic species using theory and experiments. We relax the assumptions of thin Debye length and weak nonequilibrium effects assumed in classical phoretic models. This leads to a numbe ...
2020Trisubstituted geminal diazaalkene derived transient 1,2-carbodications
The coulombic repulsion between two adjacent cation centres of 1,2-carbodications is known to decrease with pi- and/or n-donor substituents by a positive charge delocalization. Here we report the delocalization of the positive charge of transient 1,2-carbo ...
ROYAL SOC CHEMISTRY2020Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials
Berend Smit, Daniele Ongari, Peter George Boyd, Amber Kashan Mace, Özge Kadioglu
Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charge ...
2019AMBER and CHARMM Force Fields Inconsistently Portray the Microscopic Details of Phosphorylation
Phosphorylation of serine, threonine, and tyrosine is one of the most frequently occurring and crucial post-translational modifications of proteins often associated with important structural and functional changes. We investigated the direct effect of phos ...
AMER CHEMICAL SOC2019