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[会议论文] 作者：Tao Wang,Shengguang Wang,Haijun Jiao,
来源：第十一届全国量子化学会议 年份：2011
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[会议论文] 作者：Xiaohu Yu,Chunfang Huo,Haijun Jiao,
来源：第十一届全国量子化学会议 年份：2011
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Understanding the mechanisms of hydrogenation and transfer hydrogenation by using pincer-type cataly
[会议论文] 作者：Zhihong Wei,Kathrin Junge,Haijun Jiao,
来源：第十二届全国物理有机化学学术会议 年份：2017
In this contribution we will present computational investigations into the structures and stability of the pincer-type complexes of different transition metals(...
[会议论文] 作者：Xinxin Tian,Tao Wang,Haijun Jiao,
来源：第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) 年份：2018
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[会议论文] 作者：Dongbo Cao,Haijun Jiao,Chunfang Huo,Xunhua Zhao,
来源：第十五届全国催化学术会议 年份：2010
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[会议论文] 作者：Shaoli Liu,Yongwang Li,Jianguo Wang,Haijun Jiao,
来源：第十二届全国量子化学会议 年份：2014
The adsorption and dissociation of different coverage of water molecules on Fe(100)surface has been calculated using DFT density functional methods.The most stable adsorption configuration of H2O is a...
[会议论文] 作者：Chunfang Huo,Xunhua Zhao,Dongbo Cao,Haijun Jiao,
来源：第十五届全国催化学术会议 年份：2010
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[会议论文] 作者：Yan-Ni Li,Qiang Li,Shengguang Wang,Haijun Jiao,
来源：第十六届全国催化学术会议 年份：2012
Iron sulfides(FeSx)play essential roles in many fields of sciences especially in the coal to liquid(CTL)industry.1 With the help of iron sulfide catalyst,the yield of oil has been nearly doubled compa...
[会议论文] 作者：Xiaohu Yu,Yong-Wang Li,Jianguo Wang,Haijun Jiao,
来源：第十六届全国催化学术会议 年份：2012
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Removal of surface O through forming H2O as well as the activation of CO on the Co(0001)surface from
[会议论文] 作者：Jianguo Wang,Xiaodong Wen,Shaoli Liu,Yong-Wang Li,Haijun Jiao,
来源：第十三届全国量子化学会议 年份：2017
Surface O removal by H and CO as well as the mechanisms of H-and OH-assisted CO activation and the consecutive C-C coupling on the flat Co(0001)surface have...
Adsorption of CO and H2 on Ru(0001) from computations under the consideration of temperature and pre
[会议论文] 作者：Peng Zhao,Dongbo Cao,Hongwei Xiang,Yongwang Li,Haijun Jiao,
来源：第十二届全国量子化学会议 年份：2014
Adsorption and surface coverage of CO on the Ru(0001)and the adsorption of H2 on nCO-covered Ru(0001)have been computed at the density functional theory(DFT)level under the consideration of the temper...
Removal of surface O through forming H2O as well as the activation of CO on the Co(0001)surface from
[会议论文] 作者：Shaoli Liu,Xiaodong Wen,Yong-Wang Li,Jianguo Wang,Haijun Jiao,
来源：第十三届全国量子化学会议 年份：2017
Surface O removal by H and CO as well as the mechanisms of H-and OH-assisted CO activation and the consecutive C-C coupling on the flat Co(0001)surface have been computed at the level of periodic RPBE...
[会议论文] 作者：Rui Gao,Dong-Bo Cao,Yong-Wang Li,Jianguo Wang,Haijun Jiao,
来源：第十二届全国量子化学会议 年份：2014
The adsorption of H2O molecules and O atoms totaly on 11 surfaces of χ-Fe5C2 has been investigated with spin-polarized density functional theory(GGA-PBE)calculations.All the adsorption structures of H...
Adsorption of CO on Ru(0001) and H2 on CO-covered Ru(0001) from computations under the consideration
[会议论文] 作者：Peng Zhao,Dongbo Cao,Hongwei Xiang,Yongwang Li,Haijun Jiao,
来源：第十七届全国催化学术会议 年份：2014
Adsorption and surface coverage of CO on Ru(0001)and H2 on n CO-covered Ru(0001)have been computed at the density functional theory(DFT)level under the consideration of the temperature,CO partial pres...
[会议论文] 作者：Peng Zhao,Yurong He,Dong-Bo Cao,Xiaodong Wen,Hongwei Xiang,Haijun Jiao,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
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[会议论文] 作者：Shu Zhao,Xing-Wu Liu,Chun-Fang Huo,Yong-Wang Li,Jianguo Wang,Haijun Jiao,
来源：第十六届全国催化学术会议 年份：2012
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[会议论文] 作者：Gang Feng,Maria Verónica Ganduglia-Pirovano,Chun-Fang Huo,Haijun Jiao,Joachim Sauer,
来源：第十五届全国催化学术会议 年份：2010
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[会议论文] 作者：Xiaodong Wen,Chunfang Huo,Dongbo Cao,Yong Yang,Yongwang Li,Jianguo Wang,Haijun Jiao,
来源：第十五届全国青年催化学术会议 年份：2015
The Fischer–Tropsch process is a chemical reactions that converts a mixture of carbon monoxide and hydrogen(so-called syngas)into liquid hydrocarbons.It wa...
Coverage dependent water dissociative adsorption on the clean and O-pre-covered Fe(110),Fe(100)and F
[会议论文] 作者：Shaoli Liu,Xinxin Tian,Tao Wang,Xiaodong Wen,Yong-Wang Li,Jianguo Wang,Haijun Jiao,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
On the basis of density functional theory method(GGA-PBE)and ab initio atomistic thermodynamics water dissociative adsorption on the clean and O-pre-covered Fe(110),Fe(100)and Fe(111)surfaces at diffe...
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