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Updated: Feb 12, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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原子化QM/Classical模型的表面增强红外吸收的红外吸收

Sveva Sodomaco1, Piero Lafiosca1, Tommaso Giovannini2,3

  • 1Scuola Normale Superiore, Classe di Scienze, Piazza dei Cavalieri 7, 56126 Pisa, Italy.

The journal of physical chemistry. C, Nanomaterials and interfaces
|February 11, 2026
PubMed
概括

我们开发了一种多尺度量子力学/分子力学 (QM/MM) 方法,准确地建模表面增强红外吸收 (SEIRA) 光谱. 这种方法有效地模拟了等离子体纳米结构上的分子,如金和石墨烯,与高精度计算方法相匹配.

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