Teaching oxidation states to neural networks

The accurate description of redox reactions remains a challenge for first-principles calculations, but it has been shown that extended Hubbard functionals (DFT+U+V) can provide...氧化还原反应（redox reactions）的精准描述仍是第一性原理计算（first-principles calculations）所面临的一项挑战，但已有研究证实，扩展哈伯德泛函（extended Hubbard functionals, DFT+U+V）能够提供……