...量子计算化学 分子模拟 介观层次 对接技术 复杂体系 [gap=1184]Keywords computational molecular science, quantum computational chemistry, molecular simulation, mesoscale, bridge technique, complex systems 2 ..
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The results are first elucidated by model cluster method and computational quantum chemistry method.
上述结果首次用模型簇和计算量子化学方法进行了解释。
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。
The results show the importance of solvent choice in molecular imprinting and demonstrate that computational quantum chemistry analysis can assist in choosing a solvent for the synthesis of MIPs.
上述结果表明，溶剂对于分子印迹聚合物的分子识别性能具有重要的影响，而计算量子化学分析对于分子印迹介质合成时的溶剂体系选取和优化具有很好的指导作用。
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