1.
The CASSCF Study of Trans-formanilide and Trans-formanilide.Ar;
trans-formanilide及其范德华体系的CASSCF从头算研究
2.
The Studies of Vibiational Spectrum of Molecule CH_2, H_2S and HCN;
CH_2，H_2S，HCN分子振动光谱的从头算研究
3.
Ab Initio Study on Cu(Ⅱ)-VO(Ⅱ) Heterobinuclear Complex;
Cu(Ⅱ)-VO(Ⅱ)异双核配合物的从头算研究
4.
Computational study on the reaction mechanism of HNCO with NO
HNCO与NO自由基反应机理的从头算研究
5.
Ab initio Potential Energy Surface and Microwave Spectra of Ne-CO_2
Ne-CO_2的从头算势能面及微波光谱
6.
An Ab Initio Pseudopotential Study of Polonium Clusters Cu_nPo_m(n,m=1,2)
钋化物团簇Cu_nPo_m(n,m=1,2)赝势从头算研究
7.
Ab initio study of CaSiO_3 perovskite at high pressure
高压下CaSiO_3钙钛矿的从头算研究(英文)
8.
An Ab Initio Study on Nonlinear Optical Properties of Squarates
1,2方酸衍生物非线性光学性质的从头算研究
9.
AN AB INITIO MO STUDY OF THE HYDROGEN BOND COMPLEX BETWEEN CYCLOBUTANE AND HYDROGEN FLUORIDE
环丁烷与氟化氢形成氢键络合物的从头算研究
10.
Investigations on Local Structure of Molten Alloys by Experimental and Ab Initio Methods
合金熔体局域结构的实验及从头算研究
11.
An ab initio Mo Study of the Isomerization and Dissociation of Nitryl Hydride
硝基氢的异构化及分解反应的从头算研究
12.
Study on Simultaneous Optimization of Geometry and Exponents in ab initio Calculation
从头算几何优化兼及轨道指数优化的研究
13.
AB Initio Dynamics Study on the Reaction BR+DMSO;
溴与二甲基亚砜反应体系的从头算动力学研究
14.
He plans to do it over again.
他打算从头再做一遍。
15.
Did he deliberately set out to be a tyrant ?
他从头就打算当暴君的吗？
16.
Within an hour or two from this."
从现在算起一两个钟头之后。”
17.
The piezpmetric head is also measured from the same datum level.
测压水头亦应从同一基准面算起。
18.
Ab initio Molecular Dynamics Simulations of High-Density Hydrogen
高密度氢的从头计算分子动力学模拟