英语词汇ab initio calculation怎么读，是什么意思，单词翻译、读音、固定搭配用法和短语词组及例句-英汉双解词典

网络释义

1
?从头计算法
2005年，Beckman等通过从头计算法（ab initio calculations）模拟了各种含氧聚合物（醚氧，酯氧，酮氧等）与CO2分子的相互作用能，计算显示不管是醚氧还是酯氧基团都能增加亲
2
?从头计算
从头计算

短语

1
ab initio MO calculations
从头计算分子轨道法
2
ab initio quantum calculations
从头量子化学计算

双语例句

1
Ab initio calculations are performed, using a slab model with 6 atom-layers, to investigate the character of clean surface, surface with vacancy.
利用第一性原理赝势法，采用6层原子层的层晶模型研究了完整铜表面、含空位缺陷表面的性质。
2
Ab initio DFT/B3LYP calculations at 6—31G basis set level were carried out for the possible product radicals of guanine attacked by·OH.
采用密度泛函（DFT）理论中B3LYP方法在6— 31G基组水平上对鸟嘌呤（G）受羟基自由基进攻形成的各种可能产物自由基进行几何全优化。
3
Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer.
利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N - H…O蓝移氢键进行了详细的研究。

单词	ab initio calculation
释义	ab initio calculation 简明释义 [数] 从头计算网络释义 1 ?从头计算法 2005年，Beckman等通过从头计算法（ab initio calculations）模拟了各种含氧聚合物（醚氧，酯氧，酮氧等）与CO2分子的相互作用能，计算显示不管是醚氧还是酯氧基团都能增加亲 2 ?从头计算从头计算短语 1 ab initio MO calculations 从头计算分子轨道法 2 ab initio quantum calculations 从头量子化学计算双语例句 1 Ab initio calculations are performed, using a slab model with 6 atom-layers, to investigate the character of clean surface, surface with vacancy. 利用第一性原理赝势法，采用6层原子层的层晶模型研究了完整铜表面、含空位缺陷表面的性质。 2 Ab initio DFT/B3LYP calculations at 6—31G basis set level were carried out for the possible product radicals of guanine attacked by·OH. 采用密度泛函（DFT）理论中B3LYP方法在6— 31G基组水平上对鸟嘌呤（G）受羟基自由基进攻形成的各种可能产物自由基进行几何全优化。 3 Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer. 利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N - H…O蓝移氢键进行了详细的研究。
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