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CORC

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Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 129, 页码: 70-78
作者:  Yin, Xiaoran;  Wang, Haitao;  Han, En-Hou
收藏  |  浏览/下载：87/0  |  提交时间：2022/07/14
Identify fine microstructure of multifarious iron oxides via O K-edge EELS spectra 期刊论文
CHINESE CHEMICAL LETTERS, 2022, 卷号: 33, 期号: 9, 页码: 4375-4379
作者:  Chen, Junnan;  Li, Yujie;  Lu, Ming;  Niu, Yiming;  Zhang, Bingsen
收藏  |  浏览/下载：24/0  |  提交时间：2022/09/16
Screening for shape memory alloys with narrow thermal hysteresis using combined XGBoost and DFT calculation 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2022, 卷号: 211, 页码: 7
作者:  Tian, Xiaohua;  Zhou, Liwen;  Zhang, Kun;  Zhao, Qiu;  Li, Hongxing
收藏  |  浏览/下载：35/0  |  提交时间：2022/07/14
Revealing the role of HBr in propane dehydrogenation on CeO2(111) via DFT-based microkinetic simulation 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 卷号: 24, 期号: 16, 页码: 9718-9726
作者:  Jan, Faheem;  Lian, Zan;  Zhi, Shuaike;  Yang, Min;  Si, Chaowei
收藏  |  浏览/下载：16/0  |  提交时间：2022/07/01
Alloying Effect on the Stability of Ti5Si3 from First-Principles Study 期刊论文
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2022, 页码: 8
作者:  Cao, Shuo;  Li, Yang;  Zhang, Lian-Ji;  Yang, Yan-Ting;  Liu, Jian-Rong
收藏  |  浏览/下载：17/0  |  提交时间：2022/07/01
STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS 期刊论文
MATERIALI IN TEHNOLOGIJE, 2022, 卷号: 56, 期号: 2, 页码: 149-157
作者:  Liu, Jide;  Wang, Xue;  Du, Xaoming;  Xie, Ming;  Li, Jinguo
收藏  |  浏览/下载：14/0  |  提交时间：2022/07/01
Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study 期刊论文
MOLECULAR CATALYSIS, 2021, 卷号: 511, 页码: 9
作者:  Ali, Sajjad;  Haneef, Muhammad;  Akbar, Jehan;  Ullah, Izaz;  Ullah, Sami
收藏  |  浏览/下载：23/0  |  提交时间：2021/11/22
Lattice dynamics, optical and thermal properties of quasi-two-dimensional anisotropic layered semimetal ZrTe2 期刊论文
INORGANIC CHEMISTRY FRONTIERS, 2021, 页码: 8
作者:  Muhammad, Zahir;  Usman, Muhammad;  Ullah, Sami;  Zhang, Bo;  Lu, Qixiao
收藏  |  浏览/下载：30/0  |  提交时间：2021/10/15
Revealing the role of nitrogen dopants in tuning the electronic and optical properties of graphene quantum dots via a TD-DFT study 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 48, 页码: 28230-28237
作者:  Yang, Min;  Lian, Zan;  Si, Chaowei;  Li, Bo
收藏  |  浏览/下载：16/0  |  提交时间：2021/03/15
Revealing the role of nitrogen dopants in tuning the electronic and optical properties of graphene quantum dots via a TD-DFT study. 期刊论文
Physical chemistry chemical physics : PCCP, 2020, 卷号: 22, 期号: 48, 页码: 28230-28237
作者:  Yang, Min;  Lian, Zan;  Si, Chaowei;  Li, Bo
收藏  |  浏览/下载：46/0  |  提交时间：2021/02/03

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