CORDIS Project
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This project develops advanced theoretical methods for molecular quantum simulations, aiming to enhance predictive power while reducing computational time. It focuses on modeling large molecules, including proteins and catalysts, to understand complex interactions and chemical processes in realistic environments.
We propose comprehensive theoretical method development targeting a long-standing dilemma in molecular quantum simulations between controllable predictive power and affordable computational time.
While theoutstanding reliability of quantum chemistry’s gold standard model is repeatedly corroborated against experiments, its traditional form is limited to the size of an amino acid molecule.
By exploiting the short-range natureof leading interaction contributions, a handful of groups, including ours…
BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS
BUDAPESTI MUSZAKI ES GAZDASAGTUDOMANYI EGYETEM
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