1.
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
2.
Ab initio Calculation on Propadiene Molecule;
丙二烯分子结构的量子化学从头计算
3.
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
4.
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
5.
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
6.
Predicting the PKa of Pyridines Compounds with Ab-initio Quantum Chemical Description;
用从头算量化参数预测吡啶类化合物的PKa值
7.
The ab Initio and Dynamics Study of Triatomic Reaction System
三原子体系反应的从头算及动力学研究
8.
Most of the calculations performed in computational chemistry rely on quantum mechanics.
依靠量子力学，多数计算以计算化学来完成。
9.
Quantum Chemical Computation of Intermolecular Interactions of Coal Supramolecular Molecules;
煤超分子分子间相互作用的量子化学计算
10.
Quantum Chemistry Calculation on Cermet of Fe_xAl_y System;
Fe_xAl_y系列金属陶瓷的量子化学计算
11.
Quantum Chemistry Calculation on Thermoelectric Properties of Ca-Co-O System;
Ca-Co-O体系热电材料的量子化学计算
12.
Quantum Chemistry Calculation on Battery Material of LiFePO_4 System;
LiFePO_4系列电池材料的量子化学计算
13.
Quantum Chemistry Calculation Research of the Aromaticity on Alumazene;
环铝氮烷芳香性的量子化学计算研究
14.
Quantum chemical investigation of C_(24) clusters isomers
C_(24)团簇异构体的量子化学计算
15.
Classical and Ab Initio Molecular Dynamics Study of the Catalytic Core of Kinesin;
分子动力学与从头分子动力学对分子马达kinesin催化核心的研究
16.
A Review on the Quantum Chemistry Calculation about the Nonlinear Hyperpolarizabilities of Organic Compounds;
有机化合物非线性极化率的量子化学计算
17.
Quantum Chemical Calculation of the Acidity of Zeolites;
量子化学计算在分子筛酸性表征方面的应用
18.
Study on Synthesize, Character and Quantum Chemistry Simulation
嘧啶类化合物的合成、表征及量子化学计算