...动性质；密度泛函计算 [gap=960]keywords: supported gold clusters; vibrational properties; density-functional calculations ...
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The CDG is a small group of UK academics working in the field of density functional theory and electronic structure calculations.
CDG是在密度的地里工作的英国学者的一个小组功能的理论和电子结构计算。
A new density functional approach for calculations of large systems is presented.
提出一种新的对大体系进行分区密度泛函计算的方法。
Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer.
利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N - H…O蓝移氢键进行了详细的研究。
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