Automation of rate-coefficient calculations for gas-phase organic species became possible
in recent years and has transformed how we explore these complicated systems …

Quantum chemical calculations have been used in the development of synthetic
methodologies to analyze the reaction mechanisms of the developed reactions. Their ability …

Nanoscopic systems exhibit diverse molecular substructures by which they facilitate specific
functions. Theoretical models of them, which aim at describing, understanding, and …

Understanding the dynamics of reactive mixtures still challenges both experiments and
theory. A relevant example can be found in the chemistry of molecular metal-oxide …

Exploration of the chemical reaction space of chemical transformations in multicomponent
mixtures is one of the main challenges in contemporary computational chemistry. To remove …

The level of detail attained in the computational description of reaction mechanisms can be
vastly improved through tools for automated chemical space exploration, particularly for …

The computational description of chemical reactivity can become extremely complex when
multiple different reaction products and intermediates come into play, forming a chemical …

We assess the capability of machine-learned potentials to compute rate coefficients by
training a neural network (NN) model and applying it to describe the chemical landscape on …

Predicting the degradation processes of molecules over long time scales is a key aspect of
industrial materials design. However, it is made computationally challenging by the need to …

Traditionally, the study of reaction mechanisms of complex reaction systems such as
combustion has been performed on an individual basis by optimizations of transition …