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兰州理工大学 [25]

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	A first principles study of hydrogen storage capacity for Li-decorated porous BNC monolayer 期刊论文 COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2022, 卷号: 1208 作者: Yuan, Lihua; Gong, Jijun; Wang, Daobin; Su, Junyan; Zhang, Meiling 收藏 \| 浏览/下载：24/0 \| 提交时间：2022/03/01 First-principles Hydrogen storage Porous boron-nitride-carbon
	Structure-composition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys 期刊论文 JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2021, 卷号: 154 作者: Xue, Hongtao; Lei, Chao; Tang, Fuling; Li, Xiuyan; Luo, Yaqiao 收藏 \| 浏览/下载：2/0 \| 提交时间：2021/10/14 Alloys Ab initio calculations Electronic structure Thermodynamic properties Mechanical properties
	Structurecomposition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys 期刊论文 Journal of Physics and Chemistry of Solids, 2021, 卷号: 154 作者: Xue, Hongtao; Lei, Chao; Tang, Fuling; Li, Xiuyan; Luo, Yaqiao 收藏 \| 浏览/下载：8/0 \| 提交时间：2021/06/03 Alloying Alloying elements Binary alloys Calculations Chemical bonds Copper alloys Electronic structure Fracture toughness Nanocrystals Segregation (metallography) Separation Structural properties Thermodynamic stability Ab initio calculations Cr segregation Electronic.structure Grain-boundaries Grain-boundary energy Mechanical Property Thermodynamics property Tilt grain boundary Work of separation
	Barrierless HONO and HOS(O)2-NO2Formation via NH3-Promoted Oxidation of SO2by NO2 期刊论文 Journal of Physical Chemistry A, 2021, 卷号: 125, 期号: 12, 页码: 2666-2672 作者: Wang, Guoying; Ma, Shangrong; Niu, Xiuli; Chen, Xuefu; Liu, Fengshuo 收藏 \| 浏览/下载：11/0 \| 提交时间：2022/02/17 Air quality Ammonia Atmospheric chemistry Molecular dynamics Molecules Nitrogen oxides Reaction kinetics Sulfur dioxide Troposphere Water pollution Ab initio molecular dynamics simulation Air quality models Correlation analysis Field observations New mechanisms Nitrogen dioxides Observational study Weak interactions
	Segregation behavior of alloying elements at Ni Sigma 5 [001](210) symmetrical tilt grain boundary in nickel-based superalloys and their stabilization and strengthening mechanisms for the grain boundary 期刊论文 MATERIALS CHEMISTRY AND PHYSICS, 2021, 卷号: 258, 页码: - 作者: Xue, Hongtao; Luo, Yaqiao; Tang, Fuling; Lu, Xuefeng; Ren, Junqiang 收藏 \| 浏览/下载：4/0 \| 提交时间：2021/03/12 PLANE-WAVE AB-INITIO CHARACTER EMBRITTLEMENT ALUMINUM HYDROGEN IMPURITY DESIGN COHP
	Barrierless HONO and HOS(O)(2)-NO2 Formation via NH3-Promoted Oxidation of SO2 by NO2 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 卷号: 125, 期号: 12, 页码: 2666-2672 作者: Wang, Guoying; Ma, Shangrong; Niu, Xiuli; Chen, Xuefu; Liu, Fengshuo 收藏 \| 浏览/下载：12/0 \| 提交时间：2021/06/03
	Hydrogen storage capacity of alkali metal atoms decorated porous graphene 期刊论文 Wuli Xuebao/Acta Physica Sinica, 2020, 卷号: 69, 期号: 6 作者: Yuan, Li-Hua; Gong, Ji-Jun; Wang, Dao-Bin; Zhang, Cai-Rong; Zhang, Mei-Ling 收藏 \| 浏览/下载：6/0 \| 提交时间：2020/11/14 Adatoms Atoms Desorption Flow of solids Gas adsorption Graphene Lithium Molecular dynamics Molecules Nanopores System stability Temperature Van der Waals forces Ab initio molecular dynamics Ab initio molecular dynamics simulation Charge density difference First principles method Generalized gradient approximations Hydrogen adsorption capacity Hydrogen storage capacities Van Der Waals interactions
	First-principles study of V-decorated porous graphene for hydrogen storage 期刊论文 CHEMICAL PHYSICS LETTERS, 2019, 卷号: 726, 页码: 57-61 作者: Yuan, Lihua; Wang, Daobin; Gong, Jijun; Zhang, Cairong; Zhang, Liping 收藏 \| 浏览/下载：3/0 \| 提交时间：2019/11/15 Porous graphene Hydrogen storage Ab initio MD First-principles
	Electrical Properties of MoS2-Au Contact Based on the First Principle Study 会议论文作者: Wu, Gengshu; Lou, Haijun; Lin, Xinnan 收藏 \| 浏览/下载：10/0 \| 提交时间：2019/11/15 Metal/molybdenum disulphide (MoS2) contacts Schottky harrier height (SBH) ab initio
	Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model 期刊论文 INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2018, 卷号: 19, 期号: 4 作者: Xu, Peng; Zhang, Cai-Rong; Wang, Wei; Gong, Ji-Jun; Liu, Zi-Jiang 收藏 \| 浏览/下载：7/0 \| 提交时间：2019/11/15 excited states ab initio density functional theory donor-acceptor complexes charge transfer

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