Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations.

已完结 10 由搜罗万象发布于 2024/6/5 8:38:37

DOI:10.1063/5.0090128
作者：I. Ariyarathna, Chenru Duan, H. Kulik
文献类型：期刊论文
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American Institute of Physics (AIP)

Abstract：Knowledge of the chemical bonding of HfO and HfB ground and low-lying electronic states provides essential insights into a range of catalysts and materials that contain Hf-O or Hf-B moieties

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