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 …

Molecular dynamics (MD) enables the study of physical systems with excellent
spatiotemporal resolution but suffers from severe timescale limitations. To address this …

Designing an appropriate set of collective variables is crucial to the success of several
enhanced sampling methods. Here we focus on how to obtain such variables from …

Modern computational chemistry has reached a stage at which massive exploration into
chemical reaction space with unprecedented resolution with respect to the number of …

Fueled by advances in hardware and algorithm design, large-scale automated explorations
of chemical reaction space have become possible. Here, we present our approach to an …

The study of the rare transitions that take place between long lived metastable states is a
major challenge in molecular dynamics simulations. Many of the methods suggested to …

Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …

Autonomous reaction network exploration algorithms offer a systematic approach to explore
mechanisms of complex chemical processes. However, the resulting reaction networks are …

The determination of efficient collective variables is crucial to the success of many enhanced
sampling methods. As inspired by previous discrimination approaches, we first collect a set …

Over the last few decades, enhanced sampling methods have been continuously improved.
Here, we exploit this progress and propose a modular workflow for blind reaction discovery …