Abstract Metal-organic frameworks (MOFs), a functional material with a large specific surface
area and high porosity have attracted increasing attention for their great potential in various …

Polarizable continuum solvation models are popular in both, quantum chemistry and in
biophysics, though typically with different requirements for the numerical methods. However …

The ongoing integration of quantum chemistry, statistical mechanics, and artificial
intelligence is paving the route toward more effective and accurate strategies for the …

Contemporary molecular spectroscopy allows the study of flexible molecules, whose
conformational behavior is ruled by flat potential energy surfaces (PESs) involving a large …

Electronic properties and absorption spectra are the grounds to investigate molecular
electronic states and their interactions with the environment. Modeling and computations are …

A general approach enforcing nonperiodic boundary conditions for the computation of
spectroscopic properties in solution has been improved including an effective description of …

Depression is a critical mental ailment as it impacts about 5% of the global population,
prompting scientists to create more efficacious antidepressants. The monoamine-deficiency …