We developed a quantitative approach to quantum chemical microsolvation. Key in our
methodology is the automatic placement of individual solvent molecules based on the free …

Solvation is a notoriously difficult and nagging problem for the rigorous theoretical
description of chemistry in the liquid phase. Successes and failures of various approaches …

Molecular-level understanding and characterization of solvation environments are often
needed across chemistry, biology, and engineering. Toward practical modeling of local …

The availability of large, high-quality datasets is crucial for artificial intelligence design and
discovery in chemistry. Despite the essential roles of solvents in chemistry, the rapid …

Continuum models to handle solvent and electrolyte effects in an effective way have a long
tradition in quantum-chemistry simulations and are nowadays also being introduced in …

We describe a hybrid quantum mechanical/molecular mechanical (QM/MM) method
implemented in the context of floating-occupation molecular orbital semiempirical …

Over the years, several methods have been developed to effectively represent the chemical
behavior of solutes in solvents. The environmental effects arising due to solvation can …

In this work, we will address different aspects of self-consistent field coupling of
computational chemistry methods at different time and length scales in modern materials …

An automated and broadly applicable workflow for the description of solvation effects in an
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …

Statistical–mechanical, 3D-RISM-KH molecular theory of solvation (3D reference interaction
site model with the Kovalenko–Hirata closure) is promising as an essential part of multiscale …