Chemically complex multicomponent alloys possess exceptional properties derived from an
inexhaustible compositional space. The complexity however makes interatomic potential …

Context. The behaviour of molecules in space is to a large extent governed by where they
freeze out or sublimate. The molecular binding energy is therefore an important parameter …

The accuracy of the training data limits the accuracy of bulk properties from machine-learned
potentials. For example, hybrid functionals or wave-function-based quantum chemical …

Context. Energy redistribution after a chemical reaction is one of the few mechanisms that
can explain the diffusion and desorption of molecules which require more energy than the …

We propose a machine learning method to model molecular tensorial quantities, namely, the
magnetic anisotropy tensor, based on the Gaussian moment neural network approach. We …

Context. Explaining the presence of complex organic molecules (COMs) in interstellar
environments requires a thorough understanding of the physics and chemistry occurring in …

In the interstellar medium, six molecules have been conclusively detected in the solid state
in interstellar ices, and a few dozen have been hypothesized and modeled to be present in …

Ice chemistry in the dense, cold interstellar medium (ISM) is probably responsible for the
formation of interstellar complex organic molecules (COMs). Recent laboratory experiments …

Born–Oppenheimer (BO) approximation, are essential for computational chemistry. The PES
is a multi-dimensional function of atomic coordinates and can be obtained by the solution of …

Chemically complex multicomponent alloys have garnered widespread interest owing to
their exceptional properties coming from a sheer inexhaustible compositional space. The …