CORDIS Project
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This project develops innovative computational chemistry methods to accurately model large molecules in organic electronics. By improving electron-pair state approaches and creating user-friendly interfaces, it aims to enhance molecular property predictions and facilitate material discovery.
Modern quantum chemistry reached a remarkable level of description of atoms and molecules and their interactions.
Theoretical approaches are particularly helpful when experimental studies are hampered or slowed down due to a trial-and-error approach.
In such cases, computational chemistry can provide the much sought-after understanding of molecular properties and reactivity.
Unfortunately, conventional wave function models are too expensive for large-scale modeling or require user control on an…
UNIWERSYTET MIKOLAJA KOPERNIKA
UNIWERSYTET MIKOLAJA KOPERNIKA W TORUNIU
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