机译:从头开始研究掺杂物缺陷簇对TiO_2基光催化剂电子性能的影响
Department of Materials Science and Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore 117576, Singapore;
Department of Materials Science and Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore 117576, Singapore;
Institute of High Performance Computing, A~*STAR, Singapore 138632, Singapore;
International Center for Applied Mechanics, State Key Laboratory for Strength and Vibration of Mechanical Structures, Xi'an Jiaotong University, Xi'an 710049, China;
Faculty of Science and Technology, University of Macau, Macau SAR, China;
Dopant-defect cluster; Defect states; Photocatalyst; Hydrogen generation; First-principles calculation;
机译:<![cdata [(ga n i> sub> n n s sub>) 和紧密结合研究,ms / s> sub> micro cluster]]>
机译:电子结构和带电状态对热力学性质的影响:Na-39,Na-40和Na-41的中性和带电团簇的从头算分子动力学研究
机译:尺寸对(5,0)有限长度碳纳米管的结构,电子和光学性质的影响:从头开始的电子结构研究
机译:AB Initio对甲酸分子电子和振动性能的溶剂效应研究
机译:从头开始研究M(+)L(n)中的溶剂化,电子结构和簇内反应,其中M(+)=镁和钙的单电荷离子,L =水,甲醇,氨和n = 1-6以及消除水合钠簇中H原子中的氢原子
机译:从头开始研究硼和氮掺杂的五石墨烯的电子和磁性
机译:TiO 2原子团簇的结构,电子和光学性质:从头算研究