Development of the first-principles simulation method for biomolecular damage by low-energy electrons

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We have performed systematic theoretical research in order to understand the molecular-level mechanism of radiation damage of biomolecules by low-energy electrons from a theoretical viewpoint. We have explored the binding mechanism of excess electrons in molecular clusters containing water and polar molecules. We found that nuclear quantum effects are playing an essential role in such cluster systems. In addition, we have developed a computer code to obtain cross sections for electron attachment to polyatomic molecules.