1) quantum chemistry calculation
量化计算
1.
Synthesis,characterization and quantum chemistry calculation of 4-(Imidazol-1-y1)benzaldehyde;
对-N咪唑基苯甲醛的合成、表征及量化计算研究
2.
Assisted elucidation for retention mechanism of naphthylamine and benzenediamine on calix[4]arene stationary phase by quantum chemistry calculation method
量化计算辅助解析杯[4]芳烃固定相对萘胺和苯二胺的保留机制
3.
The results of the quantum chemistry calculation of the complex indicated that the imine nitrogen atom , the carbonyl oxygen atom and the oxygen atom in the ring all could coordinate to the Ni(Ⅱ) atom.
合成了1-苯基-3-甲基-4-苯甲酰基-5-吡唑啉酮(HPMBP)缩DL-苯丙氨酸乙酯合Ni( )配合物,利用红外光谱、紫外光谱和元素分析对其进行了结构表征,对配合物进行量化计算的结果表明,亚胺氮原子、羰基氧原子和吡唑环上的氧原子与中心镍离子配位。
2) quantum chemical calculation
量化计算
1.
Matrix Isolation Infrared Spectroscopic and Quantum Chemical Calculations of the Reactions of Metal Atoms with Methanol and Acetylene Molecules;
基质隔离—红外光谱和量化计算研究金属原子与甲醇及乙炔的反应
2.
By comparing,we find that the quantum chemical calculation of biological molecules can be reduced if the big atomic groups are substituted by the proper small atomic groups,and the reliability of the theoretical results can be very high.
比较发现,以适当的小原子基团代替原来体系中的大原子基团,可以在简化生物分子量化计算的同时,得到可信度很高的理论结果。
3.
MQMAS combined with quantum chemical calculations were used to study coordination states and distribution of Al species in zeolite HZSM-5, MCM-22 and to investigate the structure of boron-modified mordenite.
随后采用MQMAS结合量化计算研究了HZSM-5、MCM-22分子筛中铝的配位状态和分布,以及硼改性丝光沸石的结构。
6) AMI quantum calculation
AM1量化计算
补充资料：洪水调节计算(见水库调洪计算)
洪水调节计算(见水库调洪计算)
hongshui tiaojie洪水调节计算J ISUan 见水库调洪计算。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条