QQ客服 官方微博 反馈留言

浏览/检索结果: 共38条，第1-10条 帮助 限定条件 专题：厦门大学    第一署名单位    第一作者单位    通讯作者单位    发表日期：2013     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 高效金属双卟啉染料的计算设计及其敏化TiO_2半导体复合体系的理论研究 期刊论文 2013 朱纯; 曹泽星 收藏  |  浏览/下载：3/0  |  提交时间：2016/05/17 染料敏化太阳能电池  金属双卟啉染料  电子注入机理  密度泛函理论计算  dye-sensitized solar cells(DSCs)  unique metal di-porphyrin dyes  electron injection mechanism  density functional calculations   Effect of rare earth elements on the structures and mechanical properties of magnesium alloys 期刊论文 http://dx.doi.org/10.1007/s11434-012-5617-x, 2013 Lu Zhong; Zhou Jian; Sun ZhiMei; Chen RongShi; 周健 收藏  |  浏览/下载：2/0  |  提交时间：2013/12/12 magnesium alloys  solid solution hardening  first-principles  chemical bonding   Tuning the Structural, Electronic, and Magnetic Properties of Strontium Titanate Through Atomic Design: A Comparison Between Oxygen Vacancies and Nitrogen Doping 期刊论文 http://dx.doi.org/10.1111/jace.12072, 2013 Liao, X. X.; Wang, H. Q.; Zheng, J. C.; 郑金成 收藏  |  浏览/下载：1/0  |  提交时间：2013/12/12 Mechanical Engineering, Materials Science  Production Engineering  Mining and Metallurgy  Traffic Engineering  Precision Mechanics   Unique Metal Dicorrole Dyes with Excellent Photoelectronic Properties for Solar Cells: Insight from Density Functional Calculations 期刊论文 http://dx.doi.org/10.1021/jp403793f, 2013 Zhu, Chun; Liang, Jinxia; Cao, Zexing; 曹泽星 收藏  |  浏览/下载：6/0  |  提交时间：2015/07/22 AUGMENTED-WAVE METHOD  ELECTRON INJECTION  TIO2 FILMS  LOW-COST  EFFICIENCY  SENSITIZER  MOLECULES  DESIGN  FEMTOSECOND  CAM-B3LYP   First-Principles Investigations on the Na2MnPO4F as a Cathode Material for Na-Ion Batteries 期刊论文 http://dx.doi.org/10.1149/2.127306jes, 2013 Zheng, Y.; Zhang, P.; Wu, S. Q.; Wen, Y. H.; Zhu, Z. Z.; Yang, Y.; 杨勇 收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22 TOTAL-ENERGY CALCULATIONS  MIXED ANIONIC FRAMEWORK  WAVE BASIS-SET  AB-INITIO  SODIUM-ION  ELECTROCHEMICAL INTERCALATION  RECHARGEABLE BATTERIES  CRYSTAL-STRUCTURE  LITHIUM  VOLTAGE   First-principles study of O-2 activation on ligand-protected Au-32 clusters 期刊论文 http://dx.doi.org/10.1039/c3cp50354b, 2013 Yu, Shengping; Zeng, Qun; Lou, Zhaoyang; Yang, Mingli; Wu, Deyin; 吴德印 收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22 TEMPERATURE CO OXIDATION  SMALL GOLD CLUSTERS  CATALYTIC-ACTIVITY  SELECTIVE OXIDATION  AEROBIC OXIDATION  AU CLUSTERS  NANOCLUSTERS  ADSORPTION  OXYGEN  SIZE   Insights into electrochemical performance of Li2FeSiO 4 from first-principles calculations 期刊论文 http://dx.doi.org/10.1016/j.electacta.2013.07.190, 2013 Zhang, P.; Zheng, Y.; Yu, S.; Wu, S.Q.; Wen, Y.H.; Zhu, Z.Z; Yang, Y.; 杨勇 收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22 Calculations  Ions  Redox reactions   Density functional theory study on the adsorption and decomposition of the formic acid catalyzed by highly active mushroom-like Au@Pd@Pt tri-metallic nanoparticles 期刊论文 http://dx.doi.org/10.1039/c3cp44053b, 2013 Duan, Sai; Ji, Yong-Fei; Fang, Ping-Ping; Chen, Yan-Xia; Xu, Xin; Luo, Yi; Tian, Zhong-Qun; 徐昕; 田中群 收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22 BRILLOUIN-ZONE INTEGRATIONS  FINDING SADDLE-POINTS  MINIMUM ENERGY PATHS  ELASTIC BAND METHOD  FUEL-CELL  OXYGEN REDUCTION  AB-INITIO  ELECTRON DIFFRACTION  EPITAXIAL-GROWTH  ELECTROOXIDATION   Theory and algorithms for the excited states of large molecules and molecular aggregates 期刊论文 http://dx.doi.org/10.1007/s11426-013-4907-8, 2013 Liang, Wanzhen; Wu, Wei; 梁万珍; 吴玮 收藏  |  浏览/下载：2/0  |  提交时间：2015/07/22 Algorithms  Calculations  Computational methods  Density functional theory  Electronic structure  Excited states  Hamiltonians  Molecular dynamics  Molecules  Photovoltaic cells   Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculations 期刊论文 http://dx.doi.org/10.1039/c3cp51019k, 2013 Liang, Jinxia; Zhu, Chun; Cao, Zexing; 曹泽星 收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22 DENSITY-FUNCTIONAL THERMOCHEMISTRY  GENERALIZED GRADIENT APPROXIMATION  MOLECULAR-ORBITAL METHODS  AUGMENTED-WAVE METHOD  SOLAR-CELLS  RUTHENIUM SENSITIZERS  CHARGE-TRANSFER  COUMARIN DYES  EFFICIENCY  ANATASE