CORDIS Project
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This project aims to enhance quantum-chemical simulations by developing advanced density functional theory methods that accurately address strong electronic correlations. The focus is on improving predictions for chemical systems, including catalysts and materials relevant to drug development and energy solutions.
Quantum-chemical simulations have become an integral part of chemistry research, enabling significant technological advances in predictions of new drugs, solar cells, catalysts, battery materials.
The present project seeks to overcome a fundamental hurdle that precludes quantum-chemical simulations from having high accuracy across chemistry; that is the daunting problem of strong electronic correlations.
Strong correlations play a crucial role in chemistry, as they dictate reactivity principles…
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