CORDIS Project
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This project focuses on advancing atomistic computational modeling to improve predictive capabilities in chemistry and materials science. It aims to develop novel stochastic methods for more accurate simulations of complex systems, enhancing the design of materials and chemical reactions.
Atomistic computational modelling is increasingly an integral component of almost all areas of chemistry, physics and materials science, especially as its predictive ability improves.
However, not all systems are equal when it comes to the predictive capabilities of current methods, and many systems are too large or many-body effects too complex to be routinely tractable.
The result is that the promise of ‘materials by design’, deduction of reaction pathways or routine simulation on a par with e…
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