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2014-International Symposium on Multi-scale Modeling and Simulation of Materials于2014年7月7日至10日在安徽合肥科学岛举办。实验室文艳伟老师带领学生施露和杨家强参加了此次会议，并作了“The most stable position of exchanged isolated Cu in Cu-SSZ-13 and Cu-SAPO-34”和“A brief introduction of LAMD”...
2010年秋季的双语课程《Quantum Mechanics for Materials Scientists and Engineers》圆满结束。同学们通过一学期的学习，对于量子力学的基本原理和应用有了一定的掌握。 照片上从前到后，从左到右依次为 吴素心 黄柳 冯子健 单斌 薛倩楠 周思齐 范舒燕 黄琳 项胜眉 赵媛媛 陈绍华 刘开拓 宋健 张凯 刘潇 张晨曦 ...
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Cobalt-based perovskite catalysts showed excellent performance towards NO–NO2 oxidation. We systematically investigated the influence of different levels of Cu-doping on the catalytic performance of hexagonal phase LaCoO3(LaCo1-xCuxO3 (x= 0....
校工会于3月上旬下发了评选工作今年十佳青年教工的通知，各单位党政领导高度重视，各基层工会共上报候选人35名，35名青年教工都是爱岗敬业、成绩突出的青年楷模。校工会在今年的评选工作中首次设立网络投票环节，对35名青年教工的典型事迹进行了宣传，组织基层工会征求本单位教职工意见进行书面投票，在前两轮投票的基础...
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Sillenite Bi12MO20 (M = Ti, Ge, Si) nanofibers have been fabricated through a facile electrospinning route for photocatalytic applications. Uniform Bi12MO20 (M = Ti, Ge, Si) nanofibers with diameters of 100–200 nm and lengths of up to severa...
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The impact of sulfur passivation on the structural and electronic properties of the HfO2 /GaAs interface is investigated by density functional theory with a hybrid functional. The gap states at the HfO2 /GaAs interface arise from three major...
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Metal-graphene contact is a key interface in graphene-based device applications, and it is known that two types of interfaces are formed between metal and graphene. In this paper, we apply first-principles calculations to twelve metal-graphe...
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Single-walled carbon nanotubes are readily observable in a scanning electron microscope, which traditional models fail to explain. We present an ab initio model to explain how the electron beam can interact with these structures despite the ...
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A systematic first-principles non-equilibrium Green’s function study is conducted on the contact resistance between a series of metals (Au, Ag, Pt, Cu, Ni, and Pd) and graphene in the side contact geometry. Different factors such as the term...
2011年5月，单斌教授派研究生段献宝作为Guest Researcher前往UTD（University of Texas at Dallas）材料系KJ Cho课题组交流学习。 期间，主要针对第一性原理的有关理论和计算方法，以及分子动力学里势函数的发展向改组成员进行了深入的交流，并建立了长期的合作交流关系。
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