Solvents are crucial components in specialty chemical and pharmaceutical industries and in
electrochemical and photoelectrochemical processes, and are increasingly being used in …

Machine learning–based design has gained traction in the sciences, most notably in the
design of small molecules, materials, and proteins, with societal applications ranging from …

We present a perspective on the computational determination of entropy and its effects and
consequences on heterogeneous catalysis. Special attention is paid to the role of …

The notion that solvents can affect the chemical reactivity has been prevalent in the
homogeneous catalysis community, going back as far as 1863. 1 Remarkable changes in …

We present a computational study of the interface of a Pt electrode and an aqueous
electrolyte employing semi-empirical dispersion corrections and an implicit solvent model …

The evaluation of solvation energies is a great challenge. We focus here on an organic
molecule chemisorbed at a metal–liquid interface, as a prototypical system, essential in …

Accurately predicting adsorption energies of oxygenated aromatic and organic molecules on
metal catalysts in the aqueous phase is challenging despite its relevance to many catalytic …

Modeling adsorption at metal/water interfaces is a cornerstone toward an improved
understanding in a variety of fields from heterogeneous catalysis to corrosion. We propose …

The QM/MM simulation method is provenly efficient for the simulation of biological systems,
where an interplay of extensive environment and delicate local interactions drives a process …

Aqueous solvation free energies of adsorption have recently been measured for phenol
adsorption on Pt (111). Endergonic solvent effects of∼ 1 eV suggest solvents dramatically …