Science and Research results

Understanding interfacial structure and preferential adsorption in mixed alkali-halide electrolytes at graphene oxide electrodes by constant potential molecular dynamics simulations

Molecular simulations of cesium halide aqueous solutions and crystalline salts using phase-transferable polarizable force fields

From predictors and SHAKE toward unified integration scheme for molecular dynamics

Confined active particles: Wall accumulation and correspondence between active and fluid systems

Phase transfer catalysis of N‑alkylation of a lysergic acid derivative in microfluidic systems

Fatty nitrile esters for biosourced polyamide polymers

Photocatalytic degradation of pharmaceuticals by visible light using thin films of graphitic carbon nitride

Light-sensitive coatings of graphitic carbon nitride with defined porosity

Dissipative particle dynamics as a computational tool to detect the morphology-rheology interplay in Pluronic F68/​water mixtures: A promising drug carrier

Interpretable machine-learning enhanced parametrization methodology for Pluronics – water mixtures in DPD simulations

Using dissipative particle dynamics to model polymeric systems

Ion pairing restructures the electric double layer in water-in-salt electrolytes on graphite and alters capacitance