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First-principles calculations of electronic structures and ferromagnetism of Fe3Si(001)//MgO(001) films 期刊论文
2018, 卷号: 32, 期号: 24
作者:  Xie, Jing;  Xie, Quan
收藏  |  浏览/下载：4/0  |  提交时间：2020/01/02
M-S Multiple Bond in HMSH, H2MS, and HMS Molecules (M = B, Al, Ga): Matrix Infrared Spectra and Theoretical Calculations 期刊论文
2018, 卷号: 122, 期号: 43, 页码: 8626-8635
作者:  Zhao, Jie;  Wang, Qiang;  Yu, Wenjie;  Huang, Tengfei;  Wang, Xuefeng
收藏  |  浏览/下载：2/0  |  提交时间：2020/01/02
Mn-O-O Electron Spin Flip Mechanism Triggered by the Visible-Light Irradiation for the Generation of an Active Mn(V)-Oxo Complex from O-2: Insight from Density Functional Calculations 期刊论文
2018, 卷号: 122, 期号: 36, 页码: 20781-20786
作者:  Zhu, Chun;  Liang, Jin-Xia;  Cao, Zexing
收藏  |  浏览/下载：7/0  |  提交时间：2019/12/31
Effects of structure of fatty acid collectors on the adsorption of fluorapatite (001) surface: A first-principles calculations 期刊论文
2018, 卷号: 444, 页码: 699-709
作者:  Xie, Jun;  Li, Xianhai;  Mao, Song;  Li, Longjiang;  Ke, Baolin
收藏  |  浏览/下载：3/0  |  提交时间：2019/12/31
Accurate calculations of the noncovalent systems with flat potential energy surfaces: Naphthalene dimer and azulene dimer 期刊论文
2017, 卷号: 1112, 页码: 52-60
作者:  Chen, Ying;  Wang, Yi-Bo;  Zhang, Yu;  Wang, Weizhou
收藏  |  浏览/下载：3/0  |  提交时间：2020/01/05
Configurational Simulations and Theoretical Calculations of Molecularly Imprinted Polymers of Histamine and 2-(Trifluoromethyl)acrylic Acid Based on Computational Chemistry 期刊论文
2017, 卷号: 64, 期号: 4, 页码: 434-439
作者:  Wang, Shuai-shuai;  Yang, Bo-wen;  Zhu, Qiu-jin
收藏  |  浏览/下载：3/0  |  提交时间：2020/01/02
Highly accurate benchmark calculations of the interaction energies in the complexes C6H6···C6X6(X = F, Cl, Br, and I) 期刊论文
2017, 卷号: 117, 期号: 7
作者:  Wang, Weizhou;  Zhang, Yu;  Wang, Yi-Bo
收藏  |  浏览/下载：4/0  |  提交时间：2019/12/31
Highly accurate benchmark calculations of the interaction energies in the complexes C6H6 center dot center dot center dot C6X6 (X = F, Cl, Br, and I) 期刊论文
2017, 卷号: 117, 期号: 7
作者:  Wang, Weizhou;  Zhang, Yu;  Wang, Yi-Bo
收藏  |  浏览/下载：2/0  |  提交时间：2019/12/28
Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations 期刊论文
2016, 卷号: 6, 期号: 8
作者:  Xiao, Lihua;  Wu, Jianming;  Ran, Jingyu;  Liu, Yike;  Qiu, Wei
收藏  |  浏览/下载：3/0  |  提交时间：2019/12/28
Computational Modeling and Theoretical Calculations on the Interactions between Spermidine and Functional Monomer (Methacrylic Acid) in a Molecularly Imprinted Polymer 期刊论文
2015
作者:  Huang, Yujie;  Zhu, Qiujin
收藏  |  浏览/下载：1/0  |  提交时间：2019/12/31

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