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- To find out the modification method for removing the cyanogens group of ricinine, the basic quantum chemistry parameter of ricinine was calculated and the bond energy of the molecule was analyzed. 摘要 通过计算蓖麻碱的基本量子化学参数和分析蓖麻碱分子的键能,探索除去蓖麻碱分子上氰基团的改性方法。
- quantum chemistry parameters 量子化学参数
- Quantum chemistry is still in its infancy. 量子化学仍处于发展初期。
- The hydrogenlike atom is the single most important system in quantum chemistry. 类氢原子在量子化学中是独特的而最重要的体系。
- Significant biological applications of quantum chemistry are on the increase. 量子化学的重要生物学应用正在不断增加。
- The absorption spectrum by using CIS method of quantum chemistry calculation agrees with the experimental spectrum. 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.
- Application of quantum mechanics to atomic structure, molecular bonding, and spectroscopy gives us quantum chemistry. 将量子力学应用于原子结构,分子键及光谱学即形成量子化学。
- The MNDO semiempirical quantum chemistry method was used to study theconformation of diphenyl sulfide and diphenyl sulfoxide. 本文使用MNDO半经验量子化学方法对二苯硫醚和二苯亚砜的构象进行研究。
- They have also released a special version of the CD with tools for molecular quantum chemistry. 另外还发布了一个特殊版本的CD,内有分子量子化学的工具。
- The electronic structure of the nitro derivatives of benzenes and amino-benzenes have been calculated by CNDO/2 and HMO methods in quantum chemistry. 运用量子化学中CNDO/2和HMO方法,计算了苯和苯胺硝基衍生物炸药的电子结构。
- Quantum Chemistry Study on Cycloaddition Reaction of Germylene X_2Ge(X=H,CH_3,F,Cl,Br ) and Ethylene? 锗烯X_2Ge(X=H、CH_3、F、Cl、Br)与乙烯环加成反应的量子化学研究
- HOMO and LUMO energy have been calculated by the methods of semiempirical quantum chemistry AM 1 and PM3. 并用半经验量子化学方法AM1,PM3对分子轨道的能量进行了计算和讨论,研究了电子转移机理。
- Lecture notes for Computational Quantum Chemistry Chap. 1 Preparatory Knowledge of Quant. Mech. 测,故又称之为“公设”。量子力学中涉及的基本假定主要有以下五个:
- It is now one of the most prevalent methods in [[quantum chemistry]] that include electronic correlation. 耦合簇理论是目前最流行的包括电子相关的[[量子化学]]方法之一。
- Some calculational techniques in quantum chemistry approaches of the excited states of small systems are discussed. 讨论了小分子激发态的量子化学计算中的一些技巧性的问题。
- The mechanism of scavenging DPPH radical using dihydromyricetin and dihydromyricetin laurate as antioxidants was explored by quantum chemistry theory. 并用量子化学方法对二氢杨梅素衍生物的酯化度与清除DPPH自由基抗氧化活性之间的关系进行分析和解释。
- Based on quantum chemistry calculation, Gaussian 03 has been used to study why surface nitridation facilitates the initial growth of ALD Al2O3. 3.基于量子化学计算,论文应用Gaussian 03研究了表面氮化促进原子层淀积Al2O3薄膜初始生长的原因。
- Pauling was among the first scientists to work in the fields of quantum chemistry, molecular biology, and orthomolecular medicine. 他是全世界仅有的四个多次获得诺贝尔奖的得主之一。
- Abstract: Quantum chemistry of phenoxy acetic acids depressants was studied at B3LYP/6-31G* level by density functional theory(DFT). 摘 要: 运用密度泛函理论(DFT) B3LYP方法, 取6-31G*基组, 对苯氧乙酸类浮选抑制剂分子进行了量子化学计算。
- Firstly, Ab initio quantum chemistry calculations of Be~+He_n (n=1-12), Mg~+He_n (n=l-10) and Mg~(2+)He_n (n=1-10) complexes are performed using GAUSSIAN03 software package. 而Mg~(2+)He_n(n=1-10)离子团簇具有更高的对称性,二价镁离子总被氦原子包围于中心。