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Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure 期刊论文
MATERIALS, 2022, 卷号: 15
作者:  Zhao, Jing;  Zhang, Hanxing;  Niu, Caoping;  Wang, Xianlong
收藏  |  浏览/下载：64/0  |  提交时间：2022/03/21
Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 卷号: 125
作者:  Zhao, Jing;  Zhang, Hanxing;  Niu, Caoping;  Zhang, Jie;  Zeng, Zhi
收藏  |  浏览/下载：23/0  |  提交时间：2021/11/15
The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package 期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2020, 卷号: 254, 页码: 9
作者:  Shang, Honghui;  Xu, Lei;  Wu, Baodong;  Qin, Xinming;  Zhang, Yunquan
收藏  |  浏览/下载：10/0  |  提交时间：2020/12/10
Why the lowest electronic excitations of rhodamines are overestimated by time-dependent density functional theory 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2018, 卷号: 118, 期号: 23, 页码: 11
作者:  Zhou, Panwang
收藏  |  浏览/下载：24/0  |  提交时间：2019/06/20
Why the lowest electronic excitations of rhodamines are overestimated by time-dependent density functional theory 期刊论文
International journal of quantum chemistry, 2018, 卷号: 118, 期号: 23, 页码: 11
作者:  Zhou, Panwang
收藏  |  浏览/下载：42/0  |  提交时间：2019/05/08
Revealing the Janus Character of the Coke Precursor in the Propane Direct Dehydrogenation on Pt Catalysts from a kMC Simulation 期刊论文
ACS CATALYSIS, 2018, 卷号: 8, 期号: 5, 页码: 4694-4704
作者:  Lian, Z;  Ali, S;  Liu, TF;  Si, CW;  Li, B
收藏  |  浏览/下载：20/0  |  提交时间：2018/12/25
Revealing the Janus Character of the Coke Precursor in the Propane Direct Dehydrogenation on Pt Catalysts from a kMC Simulation 期刊论文
ACS CATALYSIS, 2018, 卷号: 8, 期号: 5, 页码: 4694-4704
作者:  Lian, Zan;  Ali, Sajjad;  Liu, TianFu;  Si, Chaowei;  Li, Bo
收藏  |  浏览/下载：0/0  |  提交时间：2021/02/02
Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 146, 页码: 84-89
作者:  Li, Wanxue;  Xin, Xiaojun;  Wang, Hongyan;  Guo, Chunsheng;  Jiang, Hong
收藏  |  浏览/下载：44/0  |  提交时间：2019/04/09
Structure and Energetics of (111) Surface of gamma-Al2O3: Insights from DFT Including Periodic Boundary Approach 期刊论文
ACS OMEGA, 2018, 卷号: 3, 期号: 2, 页码: 1881-1888
作者:  Gu, Jiande;  Wang, Jing;  Leszczynski, Jerzy
收藏  |  浏览/下载：12/0  |  提交时间：2019/01/08

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