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| 基于TDDFT/MM模型的激发态能量梯度及汉森解析表达形式的发展及应用 学位论文 2016, 1900 曾樵 收藏  |  浏览/下载:8/0  |  提交时间:2017/06/20
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| 褐煤分子片段结构电子吸收光谱的理论研究 期刊论文 2015 胡薛; 孙铭骏; 张向飞; 曹泽星 收藏  |  浏览/下载:10/0  |  提交时间:2016/05/17
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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
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| 石墨烯条带的电子结构与性质:电场及长度效应 期刊论文 2014 孙进; 梁万珍 收藏  |  浏览/下载:2/0  |  提交时间:2016/05/16
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| Assessment of mode-mixing and Herzberg-Teller effects on two-photon absorption and resonance hyper-Raman spectra from a time-dependent approach 期刊论文 http://dx.doi.org/10.1063/1.4867273, 2014 Ma, HuiLi; Zhao, Yi; Liang, WanZhen; 赵仪; 梁万珍 收藏  |  浏览/下载:5/0  |  提交时间:2015/07/22
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| Theoretical study on supramolecular chemistry of alkali-metal cations with crown ether derivatized thiophenes 期刊论文 http://dx.doi.org/10.1142/S0219633614500291, 2014 Wang, Qin; Li, Mi; Wang, Xue-Ye; Li, Ling; 王勤 收藏  |  浏览/下载:3/0  |  提交时间:2015/07/22
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| 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
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| A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarin 期刊论文 http://dx.doi.org/10.1063/1.4885845, 2014 Li, Junfeng; Rinkevicius, Zilvinas; Cao, Zexing; 曹泽星 收藏  |  浏览/下载:3/0  |  提交时间:2015/07/22
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| Effects of External Field and Nanoribbon Length on the Electronic Structure and Properties of Graphene Nanoribbons 期刊论文 http://dx.doi.org/10.3866/PKU.WHXB201401141, 2014 Sun Jin; Liang Wan-Zhen; 梁万珍 收藏  |  浏览/下载:3/0  |  提交时间:2015/07/22
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| 高效金属双卟啉染料的计算设计及其敏化TiO_2半导体复合体系的理论研究 期刊论文 2013 朱纯; 曹泽星 收藏  |  浏览/下载:3/0  |  提交时间:2016/05/17
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