量子化学计算机模型已经建立，这是一种十分强大的技术手段，可让化学工程师制造出某种设备，以达到从原子水平上控制化学反应的目的。
Powerful tools such as quantum-chemical computational models allow chemical engineers to build structures that can control reactions at the atomic level.
上述结果首次用模型簇和计算量子化学方法进行了解释。
The results are first elucidated by model cluster method and computational quantum chemistry method.
采用量子化学晶体轨道CNDO／ 2 方法，在考虑了羟基代聚并苯氢键作用的基础上对其双链模型的电子结构进行系列的计算和讨论。
The electric structures of double-chain of hydroxy polyacene were studied by quantum chemistry crystal orbital CNDO/ 2 method, and considered the hydrogen-binding interaction of hydroxy-polyacene.
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