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Updated: Jul 3, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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开放分子系统的粒子破解无限制的哈特树叉理论

Regina Paul Née Matveeva1, Sarai Dery Folkestad1, Bendik Støa Sannes1

  • 1Department of Chemistry, The Norwegian University of Science and Technology, Trondheim 7491, Norway.

The journal of physical chemistry. A
|February 14, 2024
PubMed
概括

破碎粒子不受限制的哈特里-福克 (PBUHF) 模型通过结合奇数电子状态,使分子能够实现现实的分数电荷. 这种先进的方法准确地描述了分子系统内的电子相互作用.

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