利用密度泛函理论研究了5-硝基-1-氢-四唑分子热分解的反应机理。
The mechanisms dealing with the thermal decomposition of 5-nitro-1- hydrogen-tetrazole are studied by density function theory.
利用密度泛函理论和分子动力学方法，对处于两平行硬墙之间的硬球流体的密度分布进行了计算。
The density profile of hard sphere fluid confined in two parallel hard walls was studied by using Rosenfeld density Functional Theory (DFT) and Molecular Dynamics (MD) simulation method.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
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。
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.
利用第一原理密度泛函理论计算组装C60形成能和电子结构，用半经典隧穿理论研究了串联C60的电子输运特性。
The formation energy and electronic structures of the series-connected C60 molecule are calculated by the ab initio density–functional theory.
利用第一原理密度泛函理论计算组装C60形成能和电子结构，用半经典隧穿理论研究了串联C60的电子输运特性。
The formation energy and electronic structures of the series-connected C60 molecule are calculated by the ab initio density–functional theory.
应用推荐