Zhang, Yi-bing Chen, Jian-hua Li, Yu-qiong Zhang, Pei-xin
Published in
Journal of Central South University
Density functional theory (DFT) simulation was performed to investigate the adsorption mechanisms between frothers and gas-liquid interface. In water phase, the polar head group of the frother molecule was connected with water molecules by hydrogen bonding, while the non-polar group showed that hydrophobic property and water molecules around it wer...
Li, Gao-feng Wang, Jia-ju Chen, Xiu-min Yang, Hong-wei Yang, Bin Xu, Bao-qiang Liu, Da-chun
Published in
Journal of Central South University
Structural and electronic properties of PbnAgn (n=2–12) clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package. The optimized bimetallic PbnAgn (n=2–12) clusters were viewed as the initial structures, then, those were calculated by ab initio molecular dynamics (AIMD) to...
yahui, liu jingyi, wu wei, zhao jinglong, chu tao, qi
TiO2 is a latent anode material for rechargeable lithium batteries. Our simulation models, basing lepidocrocite and 2-MnO2 type TiO2 were investigated by density functional theory (DFT). The key issues are focused on the lithium insertion sites, electronic structures, and the conducting paths of Li+ ions. Our calculated data indicate the calculated...
yahui, liu jingyi, wu wei, zhao jinglong, chu tao, qi
TiO2 is a latent anode material for rechargeable lithium batteries. Our simulation models, basing lepidocrocite and 2-MnO2 type TiO2 were investigated by density functional theory (DFT). The key issues are focused on the lithium insertion sites, electronic structures, and the conducting paths of Li+ ions. Our calculated data indicate the calculated...
璐, 魏
采用密度泛函理论方法计算了自旋多重度为1、3、5的四苯基铁卟啉双氧加合物(FeTPPO2)的几何构型及电子性质。考察了四苯基铁卟啉对分子氧的活化。研究发现,FeTPPO2能量随自旋多重度升高而降低。五重态FeTPPO2的能量最低,但其铁卟啉对分子氧的活化效果最差。FeTPPO2中Oa—Ob键键长随自旋多重度变化的规律为三重态>单重态>五重态,说明三重态FeTPPO2中分子氧活化最明显。Fe—Oa键键长和Oa—Ob键键长呈负相关关系。电荷布居分析表明,FeTPPO2中分子氧活化程度与分子氧上所带负电荷多少有关,所带负电荷越多,分子氧活化越明显。分析自旋密度得知,三重态FeTPPO2中分子氧为单线态分子氧。三重态和五重态FeTPPO2中,铁离子均向分子氧转移了β电子,有利于铁氧键的形成。
huijie(吴慧杰), wu xiaosen(李小森), li
浩, 温
采用密度泛函理论(DFT)在B3LYP/6-31G(d)水平上研究了双1,2-二(三氟甲基)乙烯-1,2-二硫基镍(NiS2C2(CF3)22)与丁二烯的反应机理.采用极化连续介质模型(PCM),考察了溶剂对各反应驻点的电荷分布、偶极矩、溶剂化自由能的影响.计算结果表明:NiS2C2(CF3)22与丁二烯的反应为前线轨道对称性匹配的协同反应,溶剂介电常数的增大有利于稳定各反应驻点.同时在同种溶剂中,过渡态和产物稳定的程度大于反应物,从而反应更加容易进行.
浩, 温
采用密度泛函理论(DFT)在B3LYP/6-31G(d)水平上研究了双1,2-二(三氟甲基)乙烯-1,2-二硫基镍(NiS2C2(CF3)22)与丁二烯的反应机理.采用极化连续介质模型(PCM),考察了溶剂对各反应驻点的电荷分布、偶极矩、溶剂化自由能的影响.计算结果表明:NiS2C2(CF3)22与丁二烯的反应为前线轨道对称性匹配的协同反应,溶剂介电常数的增大有利于稳定各反应驻点.同时在同种溶剂中,过渡态和产物稳定的程度大于反应物,从而反应更加容易进行.
ting-ting), tt wang (wang wen-long), (li zhang-hui), zh chen (chen ling), l miao (miao
The alternate combinational approach of genetic algorithm and neural network (AGANN) has been presented to correct the systematic error of the density functional theory (DFT) calculation. It treats the DFT as a black box and models the error through external statistical information. As a demonstration, the AGANN method has been applied in the corre...