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 …

Many industrially and environmentally relevant reactions occur in the liquid phase. An
accurate prediction of the rate constants is needed to analyze the intricate kinetic …

Nanoconfined aqueous environments and the recent advent of accelerated chemistry in
microdroplets are increasingly being investigated for catalysis. The mechanisms underlying …

Aminopropyl-functionalized mesoporous silica nanoparticles (AP-MSN) catalyze aldol
condensations. The activity of AP-MSN decreases with increasing solvent polarity due to the …

The use of implicit solvation models such as the conductor-like screening model (COSMO)
in quantum chemical calculations is very common, as both a rough estimate of solvation …

The so-called 'gauge problem', due to the non-uniqueness of exchange-energy densities, is
a fundamental challenge for density functionals depending on these energy densities, such …

Quantitative estimates of reaction barriers and solvent effects are essential for developing
kinetic mechanisms and predicting reaction outcomes. Here, we create a new data set of …

We investigate ligand-exchange reactions of a biomimetic Co (II)-based heterocubane
complex in aqueous solution by means of various approaches for consideration of solvent …

The redox stability of gold halide complexes in aqueous solution has been examined
quantum-chemically by a systematic comparison of scalar-and nonrelativistic …

The crystallographic structures of the α-and β-polymorphic forms of para aminobenzoic acid
are deconstructed into their constituent hydrogen bonding molecular structural building …