quantum chemistry computation 量子化学计算 ; 量化计算 quantum intelligent computation(QIC) 量子智能计算 ..
基于6个网页-相关网页
量化计算模式 Quant methodology
am1量化计算 ami quantum calculation
量子化学计算 quantum chemistry calculation ; quantum chemical computation ; EHMO
量子化学计算法 Computational approach of quantum chemistry
量子化学计算方法 Quantum Chemistry
量子化学计算软件 HyperChem
量子化学计算模型 quantum-chemical computational model
向量化串行计算 [计] vectorizable serial computation
量子计算化学 quantum computational chemistry
At last, thermal behavior of some compounds are discussed by TGA diagrams.3. Performing quantum chemistry calculation to evaluate their bonding properties.
3．还利用量化计算探讨一些化合物的成键和电子结构特征。
参考来源 - 有机—磷钼酸盐簇合物的合成、结构和光谱研究Quantum calculations of the molecular energy gap and energy band w:ere performed by the Crsytal98 soft package, so the relation between the third-order NLO property and the molecule structure was interpreted in theory.
用Crystal98软件包对聚合物的能隙和能带进行了量化计算，从理论上解释了聚合物的三阶非线性光学性能与其结构之间的关系。
参考来源 - 三阶非线性光学材料—聚酰亚胺的微波辐射合成及其成膜性研究Combined the results of quantum computation with infrared spectra, the possible synthesis mechanism was proposed.
根据量化计算结果与红外谱图变化趋势,提出了丙交酯合成的可能机理。
参考来源 - 聚乳酸合成过程的理论计算及其共混物的相容性研究At present, there are mainly two kinds of the WRCC research methods. One kind is account computation models, which results are the size of WRCC.
目前，水资源承载能力的研究方法主要分为两大类：一类是量化计算模型，其计算结果为水资源承载能力的大小。
参考来源 - 区域水资源承载能力的量化计算和综合评价研究·2,447,543篇论文数据，部分数据来源于NoteExpress
用量化计算中的CIS方法所得的吸收谱理论值与实验值吻合较好。
The absorption spectrum by using CIS method of quantum chemistry 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吻合地较好。
The absorption spectrum by CIS method of quantum chemistry 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。
The absorption spectrum by using CIS method of quantum chemical calculation agrees with the experimental spectrum.
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