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Exploring adsorption behavior and oxidation mechanism of mercury on monolayer Ti2CO2 (MXenes) from first principles 期刊论文
APPLIED SURFACE SCIENCE, 2019, 卷号: Vol.464, 页码: 53-60
作者:  Gao, Xiaoping;  Zhou, Yanan;  Tan, Yujia;  Cheng, Zhiwen;  Yang, Bowen
收藏  |  浏览/下载：13/0  |  提交时间：2019/02/25
A comparative study of the dissolubility of pure and silicon substituted hydroxyapatite from density functional theory calculations 期刊论文
Journal of Molecular Modeling, 2018, 卷号: Vol.24 No.7
作者:  Liu, ZY;  Zhang, L;  Wang, X;  Jiang, G;  Yang, ML
收藏  |  浏览/下载：6/0  |  提交时间：2019/02/25
Geometrical Structures and Electronic Properties of Ga₆ and Ga₅X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters. 期刊论文
Materials (Basel), 2018, 卷号: Vol.11 No.4
作者:  Hu Y;  Ji G;  Yao Y;  Yuan J;  Xu W.
收藏  |  浏览/下载：2/0  |  提交时间：2019/02/25
Density Functional Theory Investigations of D-A-D\' Structural Molecules as Donor Materials in Organic Solar Cell 期刊论文
Frontiers in Chemistry, 2018, 卷号: Vol.6
作者:  Chen, JX;  Liu, QY;  Li, H;  Zhao, ZG;  Lu, ZY
收藏  |  浏览/下载：7/0  |  提交时间：2019/02/25
Electrochemical Ammonia Synthesis via Nitrogen Reduction Reaction on a MoS Catalyst: Theoretical and Experimental Studies. 期刊论文
Advanced materials (Deerfield Beach, Fla.), 2018, 页码: e1800191
作者:  Zhang Ling;  Ji Xuqiang;  Ren Xiang;  Ma Yongjun;  Shi Xifeng
收藏  |  浏览/下载：13/0  |  提交时间：2019/02/25
Computational Studies on the ScN (n + m=10) Clusters: Structure, Electronic and Vibrational Properties 期刊论文
Journal of Cluster Science, 2018, 卷号: Vol.29 No.3, 页码: 459-468
作者:  Li, CG;  Zhou, JC;  Hu, YF;  Ren, BZ;  Bai, JT
收藏  |  浏览/下载：3/0  |  提交时间：2019/02/25
Structural, electronic and mechanical properties of two-dimensional Janus transition metal carbides and nitrides 期刊论文
Physica E: Low-dimensional Systems and Nanostructures, 2018
作者:  Wei Jin;  Shiyun Wu;  Zhiguo Wang
收藏  |  浏览/下载：2/0  |  提交时间：2019/02/25
A Hybrid Density Functional Study on PuN 期刊论文
ACTA PHYSICA POLONICA A, 2018, 卷号: Vol.133 No.1, 页码: 32-38
作者:  Yang, Rong;  Tang, Bin;  Gao, Tao
收藏  |  浏览/下载：3/0  |  提交时间：2019/03/26
Non-Transition-Metal Catalytic System for N Reduction to NH: A Density Functional Theory Study of Al-Doped Graphene 期刊论文
Journal of Physical Chemistry Letters, 2018, 卷号: Vol.9 No.3, 页码: 570-576
作者:  Tian, Y.-H.;  Hu, S.;  Sheng, X.;  Duan, Y.;  Jakowski, J.
收藏  |  浏览/下载：2/0  |  提交时间：2019/02/25
High-Performance Electrohydrogenation of N-2 to NH3 Catalyzed by Multishelled Hollow Cr2O3 Microspheres under Ambient Conditions 期刊论文
ACS CATALYSIS, 2018, 卷号: Vol.8 No.9, 页码: 8540-8544
作者:  Zhang, Ya;  Qiu, Weibin;  Ma, Yongjun;  Luo, Yonglan;  Tian, Ziqi
收藏  |  浏览/下载：13/0  |  提交时间：2019/02/25

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