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浏览/检索结果: 共11条，第1-10条 帮助 限定条件 发表日期：2016    专题：大连理工大学    第一署名单位    第一作者单位    通讯作者单位     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 Electronic structures and solvent effects of unsymmetrical neo-confused porphyrin: DFT and TDDFT-IEFPCM investigations 期刊论文 COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 卷号: 1081, 页码: 18-24 作者:  Cao, Hong-Yu;  Si, Duan-Hui;  Tang, Qian;  Zheng, Xue-Fang;  Hao, Ce 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/09 Neo-confused porphyrin  C-N exchange strategy  Absorption spectra  Solvent effect  Density functional theory   A new phase diagram of water under negative pressure: The rise of the lowest-density clathrate s-III 期刊论文 SCIENCE ADVANCES, 2016, 卷号: 2, 页码: e1501010 作者:  Huang, Yingying;  Zhu, Chongqin;  Wang, Lu;  Cao, Xiaoxiao;  Su, Yan 收藏  |  浏览/下载：5/0  |  提交时间：2019/12/09 density-functional theory,ice clathrate s-III,icosihexahedral cavity,lowest density ice,molecular dynamics,negative pressure,phase diagram,water   Stability and nucleation of Ir-n (n=1-5) clusters on different gamma-Al2O3 surfaces: A density functional theory study 期刊论文 PHYSICS LETTERS A, 2016, 卷号: 380, 页码: 718-725 作者:  Wang, Yanxin;  Su, Yan;  Kang, Lihua 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/09 Density functional theory  Ir-n cluster  gamma-Al2O3  Adsorption  Nucleation  Surface hydroxylation   First-Principles Study of Lithium Adsorption, Storage and Diffusion Properties for Graphite Oxides 期刊论文 JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 2016, 卷号: 16, 页码: 8106-8112 作者:  Li, Guobao;  Zhou, Si;  Zhao, Jijun 收藏  |  浏览/下载：1/0  |  提交时间：2019/12/09 Li-Ion Battery  Graphite Oxide  Density Functional Theory   Hydroxide ion transfer in anion exchange membrane: A density functional theory study 期刊论文 INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2016, 卷号: 41, 页码: 6877-6884 作者:  Yang, Guoqing;  Hao, Juanyuan;  Cheng, Jie;  Zhang, Ning;  He, Gaohong 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/09 Anion exchange membrane  Rotation  Hydrogen bond  Hydroxide ions transport mechanism  Density functional theory   Facet Dependence of CO2 Reduction Paths on Cu Electrodes 期刊论文 ACS CATALYSIS, 2016, 卷号: 6, 页码: 219-229 作者:  Luo, Wenjia;  Nie, Xiaowa;  Janik, Michael J.;  Asthagiri, Aravind 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/09 CO2 reduction  Cu electrodes  Cu facet  Cu(100)  density functional theory  reaction paths  kinetic barriers   Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groups 期刊论文 JOURNAL OF MOLECULAR MODELING, 2016, 卷号: 22 作者:  Sun, Chaofan;  Bai, Yanpeng;  Li, Yuanzuo;  Liu, Dejiang;  Xu, Beibei 收藏  |  浏览/下载：12/0  |  提交时间：2019/12/09 Absorption spectrum  Density functional theory  Electron injection  DSSC   Electronic Structure of Thiolate-bridged Diiron Complexes and a Single-electron Oxidation Reaction: A Combination of Experimental and Computational Studies 期刊论文 CHINESE JOURNAL OF CHEMISTRY, 2016, 卷号: 34, 页码: 919-924 作者:  Chen, Si;  Luo, Lun;  Li, Yang;  Yang, Dawei;  Qu, Jingping 收藏  |  浏览/下载：5/0  |  提交时间：2019/12/09 density functional theory  iron-sulfur cluster  benzene-1,2-dithiolate  non-innocent ligand  single-electron oxidation   Theoretical design and experimental synthesis of counter electrode for dye-sensitized solar cells: Amino-functionalized graphene 期刊论文 JOURNAL OF ENERGY CHEMISTRY, 2016, 卷号: 25, 页码: 861-867 作者:  Jia, Yiyi;  Shi, Yantao;  Qiu, Jieshan;  Hao, Ce 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/09 Dye-sensitized solar cell  Counter electrode  Density functional theory  Volcanic plot  Amio-functionalized graphene   A computational study of adsorption and activation of CO2 and H-2 over Fe(100) surface 期刊论文 13th International Conference on Carbon Dioxide Utilization (ICCDU), 2016, 卷号: 15, 页码: 107-114 作者:  Wang, Haozhi;  Nie, Xiaowa;  Guo, Xinwen;  Song, Chunshan 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/09 Carbon dioxide  Hydrogen  Adsorption  Fe  Density functional theory