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.
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
6.
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)
7.
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
8.
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
9.
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
10.
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
11.
The Study of MPI-MS and Ab Initio Calculation of Alcohol Clusters;
醇类团簇多光子电离质谱及从头算研究
12.
Ab initio Study on Rovibrational Spectroscopy Constants and Harmonic Force Field of H_3 SiF
H_3 SiF的谐振力场和振转光谱常数的从头算研究
13.
Spin-orbit ab intio Calculation Studies on C-I Bond Dissociation of C_2F_5I Molecule
C_2F_5I分子C—I键解离的自旋-轨道从头算研究
14.
An ab Initio Study of Conjugated Carbon Materials Interaction with Lithium or/and Hydrogen
共轭碳材料与锂的相互作用及氢吸附的从头算研究
15.
Ab initio studies on the mechanism of the cycloaddition reaction between isocyanic acid and formaldehyde catalytic effect
异氰酸与甲醛环加成反应机理的从头算研究-催化效应
16.
The ab Initio Calculation Method to Study Electrostatic Potentials of the Reactive Intermediate
从头计算法研究反应中间体的静电势(英文)
17.
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
18.
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