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 …

The success rate of discovering new polymorphs by crystallization from solution may be
increased if solvents with diverse properties are used during initial polymorph screening. In …

The quantum mechanical SMD continuum universal solvation model can be applied to
predict the free energy of solvation of any solute in any solvent following specification of …

We present a new self-consistent reaction-field implicit solvation model that employs the
generalized Born approximation for the bulk electrostatic contribution to the free energy of …

Solvents can significantly alter the rates and selectivity of liquid-phase organic reactions,
often hindering the development of new synthetic routes or, if chosen wisely, facilitating …

Charge-transfer (CT) excited states are crucial to organic light-emitting diodes (OLEDs),
particularly to those based on thermally activated delayed fluorescence (TADF). However …

We present a new self-consistent reaction field continuum solvation model based on the
generalized Born (GB) approximation for the bulk electrostatic contribution to the free energy …

Recently, we derived experimental oscillator strengths (OSs) from well-defined UV–visible
absorption spectral peaks of 100 molecules in solution. Here, we focus on a subset of …

A new kind of solvent descriptor obtained from quantum chemical calculations is introduced.
Group contributions to each solvent descriptor are regressed for 71 UNIFAC groups. A …

Phenalenyl anions and cations are fundamentally interesting but highly reactive
complementary species. One way to tame this reactivity and prevent comproportionation as …