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CORC

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Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics 期刊论文
http://dx.doi.org/10.1063/1.4863563, 2014
Zeng, Qiao; Liu, Jie; Liang, WanZhen; 刘婕; 梁万珍
收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22
受限于单壁碳纳米管中水分子结构、能量以及振动频率的密度泛函研究 期刊论文
2014
王新华; 冯莉; 曹泽星
收藏  |  浏览/下载：4/0  |  提交时间：2016/05/17
Analytical derivative techniques for TDDFT excited-state properties: Theory and application 期刊论文
http://dx.doi.org/10.1007/s11426-013-5006-6, 2014
Chen DanPing; Liu Jie; Ma HuiLi; Zeng Qiao; Liang WanZhen; 刘婕; 梁万珍
收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22
Strain-induced tunability of optical and photocatalytic properties of ZnO mono-layer nanosheet 期刊论文
http://dx.doi.org/10.1016/j.commatsci.2014.04.038, 2014
Kaewmaraya, Thanayut; De Sarkar, Abir; Sa, Baisheng; Sun, Z.; Ahuja, Rajeev; 萨百晟
收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22
Platinum nanoparticles functionalized with acetylene derivatives: Electronic conductivity and electrocatalytic activity in oxygen reduction 期刊论文
http://dx.doi.org/10.1016/j.jelechem.2012.07.009, 2013
Liu, Ke; Kang, Xiongwu; Zhou, Zhi-You; Song, Yang; Lee, Lyman J.; Tian, Daniel; Chen, Shaowei; 周志有
收藏  |  浏览/下载：2/0  |  提交时间：2015/07/22
Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect 期刊论文
http://dx.doi.org/10.1063/1674-0068/26/06/617-626, 2013
Sun, Chao; Liu, Jie; Liang, Wan-zhen; Zhao, Yi; 刘婕; 梁万珍; 赵仪
收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22
First-principles investigation of electronic, mechanical and thermodynamic properties of L12 ordered Co3(M, W) (M = Al, Ge, Ga) phases 期刊论文
http://dx.doi.org/10.1016/j.actamat.2013.05.032, 2013
Xu, W.W.; Han, J.J.; Wang, Y.; Wang, C.P.; Liu, X.J.; Liu, Z.-K; 王翠萍; 刘兴军
收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22
Thermodynamic, structural and elastic properties of Co3X (X = Ti, Ta, W, V, Al) compounds from first-principles calculations 期刊论文
http://dx.doi.org/10.1016/j.intermet.2012.08.022, 2013
Xu, W. W.; Han, J. J.; Wang, Z. W.; Wang, C. P.; Wen, Y. H.; Liua, X. J.; Zhu, Z. Z.; 王翠萍
收藏  |  浏览/下载：1/0  |  提交时间：2013/12/12
First-principles investigation of electronic, mechanical and thermodynamic properties of L1(2) ordered Co-3(M, W) (M = Al, Ge, Ga) phases 期刊论文
http://dx.doi.org/10.1016/j.actamat.2013.05.032, 2013
Xu, W. W.; Han, J. J.; Wang, Y.; Wang, C. P.; Liu, X. J.; Liu, Z. -K.; 王翠萍; 刘兴军
收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22
Structural and Vibrational Properties of Layered Data Storage Material: Ge2Sb2Te5 期刊论文
http://dx.doi.org/10.1166/sam.2013.1610, 2013
Sa, Baisheng; Sun, Zhimei; Kaewmaraya, Thanayut; Zhou, Jian; Ahuja, Rajeev; 孙志梅; 周健
收藏  |  浏览/下载：2/0  |  提交时间：2015/07/22

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