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Petascale orbital-free density functional theory enabled by small-box algorithms 期刊论文
journal of chemical theory and computation, 2016, 卷号: 12, 期号: 6, 页码: 2950-2963
Mohan Chen; Xiang-Wei Jiang; Houlong Zhuang; Lin-Wang Wang; Emily A. Carter
收藏  |  浏览/下载：12/0  |  提交时间：2017/03/16
Efficient Real-Time Time-Dependent Density Functional Theory Method and its Application to a Collision of an Ion with a 2D Material 期刊论文
physical review letters, 2015, 卷号: 114, 期号: 6, 页码: 063004
Zhi Wang; Shu-Shen Li; Lin-Wang Wang
收藏  |  浏览/下载：25/0  |  提交时间：2016/04/08
Adsorption and diffusion of Pb(II) on the kaolinite(001) surface: A density-functional theory study 期刊论文
applied clay science, 2013, 卷号: 85, 期号: 1, 页码: 74-79
He, Man-Chao; Zhao, Jian; Wang, Shuang-Xi
收藏  |  浏览/下载：9/0  |  提交时间：2014/04/28
Density functional theory study on transparent conductive oxide CuScO2 期刊论文
acta physica sinica, 2012, 卷号: 61, 期号: 22, 页码: 227401
Fang Zhi-Jie; Mo Man; Zhu Ji-Zhen; Yang Hao
收藏  |  浏览/下载：13/0  |  提交时间：2013/10/10
Adsorption and dissociation of H2O on Zr(0001) with density-functional theory studies 期刊论文
journal of nuclear materials, 2012, 卷号: 424, 期号: 2012-1-3, 页码: 51-56
Wang, SX; Zhang, P; Zhang, P; Zhao, J; Li, SS
收藏  |  浏览/下载：15/0  |  提交时间：2013/03/17
Defect properties of CuCrO2: A density functional theory calculation 期刊论文
chinese physics b, 2012, 卷号: 21, 期号: 8, 页码: 087105
Fang ZJ (Fang Zhi-Jie); Zhu JZ (Zhu Ji-Zhen); Zhou J (Zhou Jiang); Mo M (Mo Man)
收藏  |  浏览/下载：17/0  |  提交时间：2013/04/02
Magnetic coupling properties of Mn-doped AlN nanowires: First-principles calculations 期刊论文
physics letters a, 2011, 卷号: 375, 期号: 15, 页码: 1686-1689
Zhang YJ; Shi HL; Li RW; Zhang P
收藏  |  浏览/下载：43/7  |  提交时间：2011/07/05
First principles study of the electronic properties of twinned SiC nanowires 期刊论文
journal of nanoparticle research, 2011, 卷号: 13, 期号: 1, 页码: 185-191
作者:  Li JB
收藏  |  浏览/下载：100/6  |  提交时间：2011/07/05
First principle study of the thermal conductance in graphene nanoribbon with vacancy and substitutional silicon defects 期刊论文
applied physics letters, 2011, 卷号: 98, 期号: 11, 页码: article no.113114
Jiang JW; Wang BS; Wang JS
收藏  |  浏览/下载：52/4  |  提交时间：2011/07/05
Adsorption and diffusion of H(2)O molecule on the Be(0001) surface: A density-functional theory study 期刊论文
physics letters a, 2011, 卷号: 375, 期号: 36, 页码: 3208-3212
Wang SX; Zhang P; Zhao J; Li SS; Zhang P
收藏  |  浏览/下载：22/0  |  提交时间：2011/09/14
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