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Tommaso Giovannini1, Marco Scavino1, Henrik Koch2
1Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
这项研究引入了一种新的多层密度函数理论 (MLDFT) 和极化分子力学方法,用于模拟嵌入式化学系统中的电子激发. 该方法准确地模拟了目标环境相互作用,并根据实验数据进行了验证.
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