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DFT Studies on Organoactinide Complexes of Cp4An and COT2An (Cp-=C5H5-, COT2-= C8H82-, An=U (Ⅳ), Pu
[会议论文] 作者：Gu Jia-fang,CHEN Wen-Kai, 来源：第十一届全国量子化学会议 年份：2011
...
DFT Studies on Organoactinide Complexes of Cp4An and COT2An (Cp-=C5H5-, COT2-= C8H82-, An=U (Ⅳ), Pu
[会议论文] 作者：Gu Jia-fang,CHEN Wen-Kai, 来源：第十一届全国量子化学会议 年份：2011
...
A Periodic Density Functional Study on Adsorption Properties of Methoxy on Au（111） Surface
[期刊论文] 作者：LIU Shu-Hong,CHEN Wen-Kai,CAO, 来源：结构化学 年份：2006
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A Periodic Density Functional Study on Adsorption Properties of Methoxy on Au(111) Surface
[期刊论文] 作者：LIU Shu-Hong,CHEN Wen-Kai,CAO, 来源：结构化学 年份：2004
Adsorption of CH3O at four sites (top, bridge, hcp, fcc) on Au(111) surface has been investigated by density functional theory method at the generalized gradien...
A Theoretical Study on the Isomerization of HSOF System
[期刊论文] 作者：CHEN Wen-kai,CAO Mei-juan,Liu, 来源：结构化学 年份：2004
Ab initio Hartree-Fock theory at the aug-cc-pvtz level is used to investigate the equilibrium structures and isomerization of HSOF system. All of the transition...
Adsorption of NO on the M/c-ZrO2（110） （M = Ru, Rh） Surface： A Density Functional Theory Study
[期刊论文] 作者：YANG Ya-Li,CHEN Wen-Kai,GUO Xi, 来源：结构化学 年份：2010
The adsorption of NO on the M/c-ZrO_2(110)(M=Ru,Rh)surface has been studied with periodic slab model by PW91 approach of GGA within the framework of density...
A DFT Study of CO Adsorption on the Cu2O（111） Surface with Oxygen Vacancy
[期刊论文] 作者：SUN Bao-Zhen,CHEN Wen-Kai,LI Y, 来源：结构化学 年份：2009
First-principles calculations based on density functional theory (DFT) and the generalized gradient approximation (GGA) have been used to study the adsorption o...
Studies on the Dihedral Angle and Torsional Barriers for 4,4′-Bipyridine
[期刊论文] 作者：CHEN Wen-kai LU Chun-hai XU Ji, 来源：合成化学 年份：2004
Using the Hartree-Fock, MP2, and the B3LYP, BLYP, mPW1PW91 density functional methods, each combined with the 6-31G(d), 6-311G(d), 6-311+(d), 6-311++G(d, p) cc-...
Interaction of Photoactive[Fe（CN）6]4^- with TiO2 Anatase（101） Surface： A Periodic Density Functiona
[期刊论文] 作者：XU Ying CHEN Wen-Kai CAO Mei-J, 来源：结构化学 年份：2007
The plane-wave pseudopotential function method,based on density-functional theory,has been used to calculate the adsorption,electronic band structures,orbitals...
Interaction of Photoactive[Fe(CN)6]4-with TiO2 Anatase(101) Surface:A Periodic Density Functional Th
[期刊论文] 作者：XU Ying,CHEN Wen-Kai,CAO Mei-J, 来源：结构化学 年份：2004
The plane-wave pseudopotential function method, based on density-functional theory, has been used to calculate the adsorption, electronic band structures, orbit...
Studies on the Dihedral Angle and Torsional Barriers for 4,4′-Bipyridine
[期刊论文] 作者：CHEN Wen-kai,LU Chun-hai,XU Ji, 来源：合成化学 年份：2004
Using the Hartree-Fock, MP2, and the B3LYP, BLYP, mPW1PW91 density functional methods, each combined with the 6-31G(d), 6-311G(d), 6-311+(d), 6-311++G(d, p) cc-...
Adsorption of NO on the M/c-ZrO2(110) (M = Ru,Rh) Surface: A Density Functional Theory Study
[期刊论文] 作者：YANG Ya-Li,CHEN Wen-Kai,GUO Xi, 来源：结构化学 年份：2010
本文通过对荣华二采区10...
Theoretical Study of NO Dimer Adsorption and Dissociation on the CuCr204 (100) Surface
[期刊论文] 作者：XU Xiang-Lan,CHEN Zhan-Hong,CHEN Wen-Kai,LI Jun-Qian, 来源：结构化学 年份：2008
Theoretical simulation of the adsorption and dissociation of two NO molecules at the Cu2+, Cr3+ and bridge Cr3+ sites (b-Cr3+) on the normal spinel CuCr2O4 (100...
A DFT Study of CO Adsorption on the Cu2O(111) Surface with Oxygen Vacancy
[期刊论文] 作者：SUN Bao-Zhen,CHEN Wen-Kai,LI Yi,LU Chun-Hai, 来源：黑龙江科技信息 年份：2009
本文通过对荣华二采区10...
Increased extrinsic apoptotic pathway activity in patients with hepatocellular carcinoma following t
[期刊论文] 作者：Shih-Ho Wang,Li-Mien Chen,Wen-Kai Yang,Jane-Dar Lee, 来源：世界胃肠病学杂志（英文版） 年份：2011
...
Interaction of Photoactive[Fe(CN)6]4-with TiO2 Anatase(101) Surface:A Periodic Density Functional Th
[期刊论文] 作者：XU Ying,CHEN Wen-Kai,CAO Mei-Juan,LIU Shu-Hong,LI Jun-Qian, 来源：黑龙江科技信息 年份：2007
本文通过对荣华二采区10...
Bonding of Hydroxyl and Epoxy Groups on Graphene: Insights from Density Functional Calculations
[期刊论文] 作者：JIA Tian-Tian,SUN Bao-Zhen,LIN Hua-Xiang,LI Yi,CHEN Wen-Kai, 来源：黑龙江科技信息 年份：2013
本文通过对荣华二采区10...
FURTHER CHARACTERIZATION OF CHINESE LEISHMANIA ISOLATES BY ISOENZYME ELECTROPHORESIS
[期刊论文] 作者：Xu Zhi-biao,Liu Zhen-tian,Long Jin-ying,Chai Jun-jie,Chen Wen-kai, 来源：中华医学杂志英文版 年份：1989
...
PRAZIQUANTEL IN TREATMENT OF CYSTICERCOSIS CELLULOSAE: REPORT OF 200 CASES
[期刊论文] 作者：Xu Zhi-biao,Chen Wen-kai,Zhong Hui-lan,Feng Man-ling,Cao Wei-ji, 来源：中华医学杂志英文版 年份：1985
...
Density Functional Theory Study on the Adsorption of CN on Transition Metal M(100) (M = Ni, Pd, Pt,
[期刊论文] 作者：LI Yi,NI Bi-Lian,HU Jian-Ming,ZHANG Yong-Fan,CHEN Wen-Kai,LI Jun-Qian, 来源：结构化学 年份：2008
The adsorption of cyanide on the top site of a series of transition metal M(100) (M = Cu, Ag, Au, Ni, Pd, Pt) surfaces via carbon and nitrogen atoms respectivel...
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