quantum-chemical相关论文
SYNTHESIS, STRUCTURE,PROPERTIES AND QUANTUM-CHEMICAL STUDIES OF CUBANE-LIKE CLUSTER COMPOUND WITH AL
Under anaerobic and water-free condition and pure dinitrogen atmosphere, the title com-pound has been synthesized from F......
提取量子化学参数来表征苯甲酸类化合物的结构,应用多元回归方法和人工神经网法在该类化合物的结构和pKa值间构造了二维空间的数学......
以TPD、TTB及NPB等二胺类空穴传输材料分子为研究对象,采用PM3半经验量子化学与DFT方法,计算了这3种分子未充电及充电时的几何构型......
Quantum-Chemical Interpretation of the Spectroscopy of Highly Luminescent 1,3,5-Triazapentadiene Com
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Interaction of Molecules of Phosphorus-Containing Inorganic Additives with Iron Surface: Quantum-Che
Сondensed phosphates of metaphosphatic structure with the equal relation of metal oxide and phosphorus pentoxide are pr......
采用量子化学方法研究了2种新型有机染料分子P1和P4,几何优化和基态性质计算采用B3LYP密度泛函,基组为6-311G（d）.由于P1和P4分子中分......
A quantum-chemical model of the inhibition mechanismof viral DNA HIV-1 replication by Iodine complex
The interaction of molecular iodine with virus DNA nucleotide is studied by ab initio RHF/3-21G** method. Formation of t......
应用Chem3D8.0软件计算与脂肪醇沸点相关的结构参数和拓扑指数对88种脂肪醇的沸点做定量结构性质关系（QSPR）研究。给出了新的模型方......
To study the theoretical bases of the mechanism of reaction formation of cyanine dyes, special importance is gained by m......
