Chemical equilibrium calculation 化学平衡计算 ; 化学均衡计算
chemical calculation teaching 化学计算教学
chemical calculation education 化学计算教学
chemical calculation workstation 化学计算工作站
PM3 quantum chemical calculation PM3量子化学计算
quantum chemical calculation method 量子化学计算方法
Chemical calculation was combined with experiment, and computer simulation was introduced to get the optimization three-Dimensional structure. Charge numbers of atoms in the compound were calculated and the reaction mechanism was studied also.
将化学计算与实验相结合,采用计算机模拟并优化化合物三维结构,计算各原子电荷数,初步探讨了反应机理。
参考来源 - 偶氮及金属卟啉化合物的合成及对药物与生物分子作用的研究·2,447,543篇论文数据，部分数据来源于NoteExpress
The quantum chemical calculation verifies the validity of the above conclusion.
量子化学的计算证明了上述结论的正确性。
The absorption spectrum by using CIS method of quantum chemical calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验值吻合较好。
In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
本文使用AM 1半经验量子化学计算研究了苯环在PEEK链内的运动。
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