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.
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 reaction of HNO with o radical was investigated by density functional theory (DFT) and ab initio methods.
用密度泛函理论(DFT)和从头算方法，对HNO与O自由基反应进行了研究。
Recent progress in density functional theory (DFT) and its numerical methods is briefly reviewed.
综述了密度泛函理论及其数值方法的最新进展。
The reaction mechanism between atomic oxygen radical anion and benzene has been investigated using the density functional theory (DFT).
采用密度泛函理论研究了氧负离子自由基与苯分子的反应。
Density functional theory (DFT) of quantum chemistry was briefly introduced.
简要介绍了量子化学中的密度泛函理论。
Based on density functional theory (DFT) and B3LYP method, we made a theoretical study of the reaction system involving organic transitional metal compound. We studied the mechanism of each reaction.
本文采用密度泛函理论B3LYP方法对有机过渡金属化合物参与的化学反应体系进行了理论研究。
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。
Spectroscopic properties of selected systems have been investigated by time dependent density functional theory (TD-DFT).
体系光谱计算采用时间依赖的密度泛函方法（TD-DFT）。
With the rapid development of computer technology, Density Functional Theory (DFT) is widely used to research the molecule's structure and properties day by day.
随着电子计算机技术的飞速发展，密度泛涵理论(DFT)方法在研究分子的结构与性能方面的应用日益广泛。
The density functional theory (DFT) is used to describe the perpendicular phase separation of binary mixed polymer brush grafted on a surface immersing in different solvents.
采用加权密度近似密度泛函理论研究了二元混合接枝高分子刷在不同性质溶剂诱导下的垂直相分离情况。
The density functional theory (DFT) is used to describe the perpendicular phase separation of binary mixed polymer brush grafted on a surface immersing in different solvents.
采用加权密度近似密度泛函理论研究了二元混合接枝高分子刷在不同性质溶剂诱导下的垂直相分离情况。
应用推荐