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CORC

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Dissociation mechanisms of HFO-1336mzz(Z) on Cu(111), Cu(110) and Cu(100) surfaces: A density functional theory study 期刊论文
2018, 卷号: 443, 页码: 389-400
作者:  Huo, Erguang[1];  Liu, Chao[1];  Xu, Xiaoxiao[1];  Li, Qibin[2];  Dang, Chaobin[3]
收藏  |  浏览/下载：12/0  |  提交时间：2019/11/28
Geometric structure and SOF2 adsorption behavior of Pt-n (n=1-4) clustered (8,0) single-walled CNT using density functional theory 期刊论文
2018, 卷号: 211, 页码: 148-153
作者:  Cui, Hao[1];  Zhang, Xiaoxing[1,2];  Chen, Dachang[2];  Tang, Ju[2]
收藏  |  浏览/下载：6/0  |  提交时间：2019/11/28
Carbon-chain inserting effect on electronic behavior of single-walled carbon nanotubes: a density functional theory study 期刊论文
2018, 卷号: 8, 页码: 189-193
作者:  Cui, Hao[1];  Li, Qingjuan[2];  Qiu, Guibao[2];  Wang, Jian[2]
收藏  |  浏览/下载：14/0  |  提交时间：2019/11/28
Wrinkle- and Edge-Adsorption of Aromatic Compounds on Graphene Oxide as Revealed by Atomic Force Microscopy, Molecular Dynamics Simulation, and Density Functional Theory 期刊论文
2018, 卷号: 52, 页码: 7689-7697
作者:  Tang, Huan[1,2,3];  Zhao, Ying[1,2];  Shan, Sujie[1,2];  Yang, Xiaonan[1,2];  Liu, Dongmei[1,2]
收藏  |  浏览/下载：18/0  |  提交时间：2019/11/30
Effect of Pt addition on resistance to carbon formation of Ni catalysts in methane dehydrogenation over Ni-Pt bimetallic surfaces: A density functional theory study 期刊论文
2017, 卷号: 434, 页码: 206-218
作者:  Niu, Juntian[1,2];  Ran, Jingyu[1,2];  Du, Xuesen[1,2];  Qi, Wenjie[1,2];  Zhang, Peng[1,2]
收藏  |  浏览/下载：2/0  |  提交时间：2019/11/28
Mechanism, Regio-, and Diastereoselectivity of Rh(III)-Catalyzed Cyclization Reactions of N-Arylnitrones with Alkynes: A Density Functional Theory Study 期刊论文
2017, 卷号: 121, 页码: 4496-4504
作者:  Li, Yingzi[1,2];  Shan, Chunhui[1];  Yang, Yun-Fang[2];  Shi, Fuqiang[2];  Qi, Xiaotian[1]
收藏  |  浏览/下载：3/0  |  提交时间：2019/11/28
基于密度泛函理论的油中溶解气体拉曼特征频谱分析 Analysis of the Raman Shifts of Gases Dissolved in Transformer Oil Based on the Density Functional Theory 期刊论文
2017, 卷号: 53, 页码: 116-121
作者:  陈新岗[1,2,3];  杨定坤[1];  李松[4];  倪志[1];  谭昊[1]
收藏  |  浏览/下载：5/0  |  提交时间：2019/11/30
A density functional theory computational study of adsorption of Di-Meta-Cyano Azobenzene molecules on Si (111) surfaces 期刊论文
2017, 卷号: 422, 页码: 557-565
作者:  Motevalli, Benyamin[1];  Taherifar, Neda[1];  Wu, Bisheng[2];  Tang, Wenxin[3];  Liu, Jefferson Zhe[1]
收藏  |  浏览/下载：5/0  |  提交时间：2019/11/30
Adsorption Properties of Typical Lung Cancer Breath Gases on Ni-SWCNTs through Density Functional Theory 期刊论文
2017, 卷号: 2017
作者:  Wan, Qianqian[1];  Xu, Yancheng[1];  Zhang, Xiaoxing[2]
收藏  |  浏览/下载：7/0  |  提交时间：2019/11/30
Analysis of adsorption properties of typical partial discharge gases on Ni-SWCNTs using density functional theory 期刊论文
2016, 卷号: 379, 页码: 47-54
作者:  Zhang, Xiaoxing[1,2];  Gui, Yingang[1,3];  Xiao, Hanyan[1];  Zhang, Ying[3]
收藏  |  浏览/下载：2/0  |  提交时间：2019/11/28

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