云南高校图书馆联盟文献共享服务平台- 密度功能理论

密度功能理论: 作品数：11被引量：14H指数：2; 导出分析报告; 相关领域：理学更多>>; 相关机构：中国石油化工股份有限公司石油化工科学研究院更多>>; 相关期刊：《Progress in Natural Science:Materials International》《上海染料》《Chinese Journal of Structural Chemistry》《Science Bulletin》更多>>; 相关基金：国家自然科学基金更多>>

C．A．染料文摘（146：12）: 《上海染料》2015年第1期61-62,共2页; 146：123703x使用含时密度动能理论来研究部花青染料的紫外光／可见光吸收光谱Guillaume，Maxime等（比利时那斯慕尔巴黎圣母院Paix大学院系应用化学理论实验室，B一5000）Journal of Physics Chemistry A，2006，110（48）：13007—13...; 关键词：花青染料密度功能理论可见光吸收光谱文摘巴黎圣母院化学理论光谱性能噻唑烷酮

《结构化学》简介: 《Chinese Journal of Structural Chemistry》2010年第5期825-825,共1页; 《结构化学》是由中国科学院主管，中国化学会、中国科学院福建物质结构研究所主办的学术性期刊。1982年由我国著名化学家卢嘉锡院士创办并担任主编，现任主编是著名化学家吴新涛院士。; 关键词：密度功能理论阴离子垂直电离势集群计算电子性质金属团簇几何构型

Investigation of adsorption of surfactant at the air-water interface with quantum chemistry method被引量：2: 《Chinese Science Bulletin》2007年第11期1451-1455,共5页CHEN MeiLing WANG ZhengWu WANG HaiJun ZHANG GeXin TAO FuMing; Supported by the National Natural Science Foundations of China (Grant Nos. 20676051 and 20573048);the Important Construction Project (Category A) of Shanghai Jiao Tong University (Grant No. AE150085); Density functional theory (DFT) of quantum chemistry was used to optimize the configuration of the anionic surfactant complexes CH3(CH2)7OSO?3 (H2O)n (n=0―6) and calculate their molecular frequencies at the B3LYP/6-3...; 关键词：表面活性剂阴离子量子化学方法密度功能理论

Electronic structures of the oxygenated diamond (100) surfaces被引量：3: 《Chinese Science Bulletin》2006年第20期2437-2443,共7页LIU Fengbin WANG Jiadao LIU Bing LI Xuemin CHEN Darong; the National Natural Science Foundation of China （Grant Nos. 50475018 , 50505020）;the Science and Technology Planning Project of Beijing.; By means of first principles method on the basis of density functional theory (DFT), the equi- librium geometries and density of states (DOS) of the two oxygenated diamond (100) surfaces, bridging model and on-top mod...; 关键词：钻石电子结构氧化摩擦密度功能理论剪切模型

Local electronic structure and magnetic properties of (Ga,Cr)N被引量：3: 《Chinese Science Bulletin》2006年第13期1546-1550,共5页LIN He DUAN Haiming; supported by the National Natural Science Foundation of China(Grant No.10347010);the Anhui Institute of Solid State Physics of CAS.; The local electronic structure and mag- netic properties of diluted magnetic semiconductor (Ga,Cr)N have been studied by using discrete varia- tional method (DVM) based on density functional theory. The magnetic momen...; 关键词：(Ga Cr)N 磁性能电子结构稀磁性半导体密度功能理论群集模型

First-principles study on structural stability of 3d transition metal alloying magnesium hydride被引量：1: 《中国有色金属学会会刊：英文版》2006年第1期23-32,共10页周惦武彭平刘金水陈律胡艳军; Project(20020530012) supported by Doctoral Program Foundation of Ministry of Education of China; A first-principles plane-wave pseudopotential method based on the density functional theory was used to investigate the energy and electronic structure of magnesium hydride (MgH2) alloyed by 3d transition metal elemen...; 关键词：MgH2 镁合金合金化结构稳定性密度功能理论电子结构热加工

Theoretical studies of C_(36) encapsulated in zigzag single-wall carbon nanotubes被引量：2: 《Chinese Science Bulletin》2006年第1期25-30,共6页YANG Baohua WANG Yang HUANG Yuanhe; supported by the National Natural Science Foundation of China(Grant No.20373008);the Major State Basic Research Development Programs(Grant No.2002CB613406).; The one-dimensional hybrid structures of C36 encapsulated in zigzag single-wall carbon nanotubes (C36@(n,0)) have been investigated using ab initio self-consistent-field crystal orbital method based on the density fun...; 关键词：碳纳米管理论研究制备密度功能理论

Theoretical study bondingon Fe-Al clusters：law and electronicgeometric structure,structures: 《Progress in Natural Science:Materials International》2004年第8期675-680,共6页CHENShougang YINYansheng WANGDaoping LUYao; Structures of the small Fe-Al clusters with different atom proportion are calculated using the B3LYP method in density functional theory (DFT). Calculated results show that the Al atoms lose electrons easily while the...; 关键词：密度功能理论 B3LYP 铁铝金属间复合物磁性电子结构纳米束

Relationship between toxicity and molecular volume of dioxins,organic phosphorous compounds and n-alkanols被引量：2: 《Chinese Science Bulletin》2004年第14期1437-1441,共5页WANGZunyao HANXiangyun WANGLiansheng ZHAIZhicai; The molecular volumes of dioxins,organic phosphorous compounds and n-alkanols were computed at the B3LYP/6-311G** level,and were then correlated with their toxicity.It was surprisingly found that there exists the so-c...; 关键词：二氧己有机磷化合物 n-链烷醇毒性临界量分子量密度功能理论 CVT 线性溶解能关系

DFT research on activation of sphalerite被引量：1: 《中国有色金属学会会刊：英文版》2004年第2期376-382,共7页孙伟胡岳华覃文庆; Project(5 0 2 3 40 10 ,50304013)supportedbytheNationalNaturalScienceFoundationofChina; Activation of sphalerite ZnS, (Zn, Fe)S, (Zn, Cu)S were carried out using the density functional theory(DFT) method. The electronic structures and related properties of three kind of zinc sulfide compounds were invest...; 关键词：闪锌矿活化 DFT 密度功能理论铁闪锌矿浮选选矿

密度功能理论