1.
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
2.
Ab Initio Calculations of Elastic Constants and Phase Transition of BeTe and BeSe;
BeTe和BeSe弹性常数和相变的从头计算
3.
Ab Initio Calculations of Elastic Constants and Phase Transition of ZnSe 和 ZnS;
ZnSe和ZnS弹性常数和相变的从头计算
4.
Ab initio Calculation on Propadiene Molecule;
丙二烯分子结构的量子化学从头计算
5.
Spin-Orbit Ab Initio Calculation of Photodissociation of Methyl Iodide
CH_3I分子的光解离的自旋—轨道从头计算
6.
Structure and Ab initio Calculation on AlI and AlI_2 Molecule
AlI,AlI_2分子的结构与从头计算
7.
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)
8.
Quantum Chemistry Ab Initio Calculation of Vibration Spectrum of β-elemene
β-榄香烯振动光谱的量子化学从头计算
9.
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
10.
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
11.
The program of Ab Initio LCAO SCF MO Calculations Using GTF as Basis Sets
以高斯函数为基组的自洽场分子轨道从头计算程序
12.
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
13.
The calculation of IR and NMR spectrum by ab initio method for 3-Methyl-7-Di-ethylamino-1,4-Benzoxazin-2-Ketone
3-甲基-7-二乙氨基-1,4-氧氮杂萘-2-酮的波谱性质量子化学从头计算
14.
Ab initio calculation on hydrogen-bond of system of gas hydrate and kinetics inhibitor of acylamide
酰胺类动力学抑制剂在水合物体系中形成氢键从头计算
15.
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
16.
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
17.
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
18.
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)