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- Study on the quantum chemical calculations is performed by means of MNDO method on VAX8350 computer for rubescensine A and its acetylate derivative. 本文用MNDO方法在VAX8350计算机上对冬凌草甲素及其乙酰衍生物进行了量子化学计算研究。
- 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。
- The progress direction of the carbocyanine molecular quantum chemical calculation is summed up. 归纳了碳菁分子的量子化学计算的发展方向。
- In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains. 本文使用AM1半经验量子化学计算研究了苯环在PEEK链内的运动。
- The adsorption of nitrogen oxides on ion exchanged mordenite was investigated by quantum chemical calculation based on density functional theory methods. 选择2T簇模型代表丝光沸石结构,采用密度泛函理论研究氮氧化物在离子交换丝光沸石中的吸附。
- THE AB INITIO QUANTUM CHEMICAL CALCULATIONS OF MgH~+ AND Mg_2H~+ MgH~+,Mg_2H~+量子化学从头计算的研究
- The adsorption energy of H~+ on different coal surface, along with correlated chemical bond length, order, and net charge distribution were obtained by means of ZINDO quantum chemical calculation of model compounds. 通过对模型化合物的ZINDO量子化学理论计算 ;得到了H+ 在煤表面的吸附能、相关化学键的键级、键长和净电荷分布 .
- Keywords neorabdosin;crystal structure;quantum chemical calculations; 新香茶菜素;晶体结构;量子化学计算;
- Study on High Accurate Quantum Chemical Calculations Carried Out in a Local Region of a System 对体系局部进行高精度量子化学计算的研究
- Interaction between lipid and urea studied with vibrational spectroscopy and quantum chemical calculations 磷脂与尿素相互作用的振动光谱和理论计算研究
- Ab initio Quantum Chemical Calculation for Actinide Dimers 锕系双原子分子的从头算研究
- Quantum Chemical Calculation of NMR for Tetramethylsilane (TMS) TMS的NMR量子化学计算(英文)
- quantum chemical calculations 量子化学计算
- Quantum chemical calculation on properties of phenoxy acetic acids depressants 苯氧乙酸类浮选抑制剂性能的量子化学计算
- Quantum Chemical Calculation of Be~+,(BeO)~+ and (BeO_2)~+ by ab initio Method 含铍离子Be~+、(BeO)~+及(BeO_2)~+的从头计算研究
- Quantum Chemical Calculation of Electrostatic Potential of AlF and AlCl AlF和AlCl静电势的量子化学研究
- Keywords alkoxide ion;proton affinity energy;quantum chemical calculation; 关键词脂肪醇盐离子;质子亲和能;量子化学计算;
- Keywords tetrazine;azide group;quantum chemical calculation;heat of formation; 四嗪;叠氮基;量化计算;生成热;
- Keywords benzotriazole;corrosion inhibitor;quantum chemical calculation; 苯骈三氮唑;缓蚀剂;量子化学计算;
- Syntheses, Biological Activity and Quantum Chemical Calculation of Aromatic Urea Derivatives 芳基脲类衍生物的合成、活性和量子化学计算
