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CORC

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Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017
Suo, Bingbing; Shen, Kaiyuan; Li, Zhendong; Liu, Wenjian
收藏  |  浏览/下载：7/0  |  提交时间：2017/12/03
Electronic properties of ionic surfaces: A systematic theoretical investigation of alkali halides 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017
Wu, Feng; Wang, Huihui; Shen, Yu-Chen; Jiang, Hong
收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03
Rational design of super-alkalis and their role in CO2 activation 期刊论文
NANOSCALE, 2017
Zhao, Tianshan; Wang, Qian; Jena, Puru
收藏  |  浏览/下载：8/0  |  提交时间：2017/12/03
Compressional behavior of MgCr_2O_4 spinel from first-principles simulation 期刊论文
Science China. Earth Sciences, 2016
Zhang Yanyao; Liu Xi; Xiong Zhihua; Zhang Zhigang
收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03
Exact two-component relativistic energy band theory and application 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016
Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian
收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03
The local projection in the density functional theory plus U approach: A critical assessment 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016
Wang, Yue-Chao; Chen, Ze-Hua; Jiang, Hong
收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03
GW with linearized augmented plane waves extended by high-energy local orbitals 期刊论文
PHYSICAL REVIEW B, 2016
Jiang, Hong; Blaha, Peter
收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03
The selectivity and activity of catalyst for CO hydrogenation to methanol and hydrocarbon: A comparative study on Cu, Co and Ni surfaces 期刊论文
SURFACE SCIENCE, 2016
Wang, Jingbo; Kawazoe, Yoshiyuki; Sun, Qiang; Chan, Siewhwa; Su, Haibin
收藏  |  浏览/下载：3/0  |  提交时间：2017/12/03
Accurate ionization potential of semiconductors from efficient density functional calculations 期刊论文
PHYSICAL REVIEW B, 2016
Ye, Lin-Hui
收藏  |  浏览/下载：3/0  |  提交时间：2017/12/04
Why Do Boron and Nitrogen Doped alpha- and gamma-Graphyne Exhibit Different Oxygen Reduction Mechanism? A First-Principles Study 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2015
Chen, Xin; Qiao, Qingan; An, Li; Xia, Dingguo
收藏  |  浏览/下载：7/0  |  提交时间：2017/12/03

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