1.
Ab initio Calculation on Propadiene Molecule;
丙二烯分子结构的量子化学从头计算
2.
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
3.
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
4.
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
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.
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。
7.
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
8.
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
9.
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
10.
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
11.
Quantum chemical investigation of C_(24) clusters isomers
C_(24)团簇异构体的量子化学计算
12.
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
13.
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
14.
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
15.
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
16.
Quantum Chemical Calculation and Antioxidant QSAR Modeling of Polyphenols
多酚量子化学精度计算及抗氧化构效模型建立
17.
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
18.
Structure and Ab initio Calculation on AlI and AlI_2 Molecule
AlI,AlI_2分子的结构与从头计算