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Updated: Jun 11, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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介绍KICK-MEP:探索具有显著非共价相互作用的系统中的潜在能量表面

Williams García-Argote1,2, Lina Ruiz3, Diego Inostroza1

  • 1Centro de Química Teórica & Computacional (CQT&C), Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, Avenida República 275, 8370146, Santiago de Chile, Chile.

Journal of molecular modeling
|October 8, 2024
PubMed
概括

Kick-MEP是一种新的混合方法,通过计算静电电位,有效地探索分子潜在能量表面. 这种方法可以准确地识别原子和分子中的低能结构和全球最小值.

关键词:
原子集群是一个原子集群.密度函数理论密度函数理论静电电位的电位可能是静电电位.分子集群是分子集群.潜在的能量是表面的能量.

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