The utilization of CO2 via electrochemical reduction constitutes a promising approach
toward production of value-added chemicals or fuels using intermittent renewable energy …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

Among the multiple components of propolis, flavonoids contribute greatly to the antioxidant
activities of propolis. Flavonoids mainly exist in the form of sugar-conjugated derivatives …

The polarizable continuum model (PCM) is a computational method originally formulated 30
years ago but still today it represents one of the most successful examples among …

Continuum solvation models are appealing because of the simplified yet accurate
description they provide of the solvent effect on a solute, described either by quantum …

We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …

This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

The conductor‐like screening model COSMO, a variant of the dielectric continuum solvation
models, has become very popular due to its algorithmic simplicity, numerical stability, and its …

The density functional theory method (M05-2X/6-31G (d)) was used to investigate reaction
mechanisms for deoxygenation of graphene oxides (GOs) with hydrazine or heat treatment …

The performance of a water-soluble cobalt porphyrin ([{meso-tetra (4-sulfonatophenyl)
porphyrinato} cobalt (III)], CoTPPS) as a catalyst for the photoreduction of CO2 in fully …