Metadynamics is an atomistic simulation technique that allows, within the same framework,
acceleration of rare events and estimation of the free energy of complex molecular systems …

Zeolites are versatile and fascinating materials which are vital for a wide range of industries,
due to their unique structural and chemical properties, which are the basis of applications in …

Metadynamics is a powerful method to accelerate molecular dynamics simulations, but its
efficiency critically depends on the identification of collective variables that capture the slow …

Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …

The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …

Metadynamics is a versatile and capable enhanced sampling method for the computational
study of soft matter materials and biomolecular systems. However, over a decade of …

Within this Perspective, we critically reflect on the role of first-principles molecular dynamics
(MD) simulations in unraveling the catalytic function within zeolites under operating …

Abstract Machine learning (ML) models, if trained to data sets of high-fidelity quantum
simulations, produce accurate and efficient interatomic potentials. Active learning (AL) is a …

To optimally design next generation catalysts a thorough understanding of the chemical
phenomena at the molecular scale is a prerequisite. Apart from qualitative knowledge on the …

Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and
automated exploration of molecular chemical space. Originally developed in Pracht et …