1.
AB INITIO STUDIES ON THE REACTION MECHANISM OF [2+2] CYCLOADDITION OF KETENE WITH ETHYLENE AND ACETYLENE
烯酮与乙烯或乙炔的[2+2]环加成反应机理的从头计算研究
2.
Studies on Nitramde and its Methyl Derivatives with ab initio Calculations--I. Optimization of Equilibrium Geometries
硝胺及其甲基衍生物的从头计算研究——Ⅰ.平衡几何构型的全优化
3.
The Nanosecond and Femtosecond Laser Photoionization and Initio Calculation Stndies of Some Hydrogen Bond Clusters;
若干氢键团簇的纳秒和飞秒激光光电离及从头计算研究
4.
Ab Initio Potential Curves and Spectral Properties of Lu_2 and B_2～(++);
Lu_2和B_2～（++）分子的势能函数和光谱性质的从头计算研究
5.
Ab Initio Study of Carbon-related and Self-interstitial Defects in Si and SiGe Alloy Semiconductors;
硅和硅锗合金半导体中碳相关缺陷和自间隙缺陷的从头计算研究
6.
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)
7.
Study on Parallelism of Quantum Chemistry Ab Initio Calculation in PC Cluster;
机群系统中实现量子化学从头算并行计算的研究
8.
The Study of the Reaction Mechanism of Bromination of Aqueous Acetone Solution(Ⅰ)--ab initio Calculation for the Reactive Intermediate of the Reaction
丙酮溴化反应机理的研究(Ⅰ) 从头计算法研究反应中间体
9.
Ab Initio HF and B3LYP Calculation on Gas-Phase Alkalescence of Fatty Amines;
脂肪胺气相碱性的从头计算和密度泛函研究(英文)
10.
Studies on the Hydration of Adenine in Terms of Ab Initio and ABEEM/MM Fluctuating Charge Molecular Force Field
应用从头计算和ABEEM/MM浮动电荷分子力场研究腺嘌呤的水合作用
11.
Comparison of charge distribution of polyethylene by Qeq and ab.initio methods
Qeq方法和从头计算法对比研究聚乙烯链的电荷分布问题
12.
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
13.
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
14.
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
15.
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
16.
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
17.
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)
18.
Reaction Mechanism of Bromation of Aqueous Acetone Solution(Ⅱ) ab initio Calculation for Rotational Barrier of Reactive Intermediate
丙酮溴化反应机理的研究(Ⅱ) 从头计算法研究反应中间体的旋转势垒