CORDIS Project
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This project combines reactive force fields with artificial neural networks to improve computational methods for studying chemical reactions. It aims to create a more efficient approach for modeling complex chemical systems in various scientific fields.
Computational chemistry and materials science rely on accurate methods for calculating the thermodynamic and kinetic stabilities of different compounds.
In order to model large and realistic chemical systems, computationally efficient methods like force-fields are needed.
Force-fields have physically motivated functional forms, but are not flexible enough to accurately describe most chemical reactions.
Here, we intend to alleviate this problem by combining a state-of-the-art reactive force field…
SOFTWARE FOR CHEMISTRY & MATERIALS BV
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