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A new Ca3MgSi2O8 compound and some of its thermodynamic properties 期刊论文
JOURNAL OF SOLID STATE CHEMISTRY, 2017
Bao, Xinjian; Zhang, Yanyao; Zhang, Zhigang; Zhang, Lifei; Liu, Xiaoyang; Dong, Jianjun; Liu, Xi
收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03
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
Theoretical Investigation of Ta2O5, TaON, and Ta3N5: Electronic Band Structures and Absolute Band Edges 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2017
Cui, Zhi-Hao; Jiang, Hong
收藏  |  浏览/下载：6/0  |  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
Theoretical study on electron-phonon coupling factor and electron-ion nonequilibrium process in uranium 期刊论文
PHYSICS OF PLASMAS, 2017
Li, Zi; Wang, Cong; Zhao, Jize; Kang, Wei; Zhang, Ping
收藏  |  浏览/下载：3/0  |  提交时间：2017/12/03
Some thermodynamic properties of larnite (beta-Ca2SiO4) constrained by high TIP experiment and/or theoretical simulation 期刊论文
AMERICAN MINERALOGIST, 2016
Xiong, Zhihua; Liu, Xi; Shieh, Sean R.; Wang, Sicheng; Chang, Linlin; Tang, Junjie; Hong, Xinguo; Zhang, Zhigang; Wang, Hejing
收藏  |  浏览/下载：9/0  |  提交时间：2017/12/03
Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Li, Zhendong; Liu, Wenjian
收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03
Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2016
Liu, Lihong; Liu, Jian; Martinez, Todd J.
收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03
First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016
Cui, Zhi-Hao; Wu, Feng; Jiang, Hong
收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03
Temperature and compression effects on electron heat capacity and electron-phonon coupling in aluminum and beryllium: Insights from ab initio simulations 期刊论文
PHYSICS OF PLASMAS, 2015
Li, Zi; Wang, Cong; Kang, Wei; Li, Chuanying; Zhang, Ping
收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03

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