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- quantum chemistry calcMation 量子化学计算
- 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。
- Abstract The reaction mechanism of fulgide photochromism was investigated by PM3 semiempirical quantum chemistry method and MECI configuration interaction method in this paper. 摘要 采用PM3半经验量子化学计算方法和组态相互作用方法(MECI) ,通过逐点改变俘精酸酐分子开关化学键的键长 ,成功计算了呋喃取代的俘精酸酐分子开环体和闭环体沿基态、第一单重激发态和第一三重激发态互变的势能变化曲线。