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Physics, Accuracy and Machine Learning: Towards the next-generation of Molecular Potentials

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Physics, Accuracy and Machine Learning: Towards the next-generation of Molecular Potentials Weak intermolecular interactions are the driving force of relevant processes including protein folding, charge transfer through solid state junctions in solar cells and collisions in interstellar gas clouds. Understanding the nature of these forces is essential to achieve better control and optimization of these processes. Nowadays, modelling has become an essential tool for unravelling experiments and aiding materials design. However, the accurate description of weak interactions is plenty of challenges for many theoretical approaches. Atomistic simulations can help decipher the mechanisms underlying complex processes nonetheless precise molecular potentials are required to achieve a quantitative and qualitative description of these physical-chemical processes. Despite the importance of this field, there is, at pres

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recordType

award

status

SIGNED

region

EU

value

2528157.6

unit

EUR