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浏览/检索结果: 共11条，第1-10条 帮助 限定条件 发表日期：2015     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 First-principle study of the electronic structures and optical properties of six typical hexaferrites 期刊论文 COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 105, 页码: 27-31 作者:  Sun, Wenming;  Zhang, Liang;  Liu, Jing;  Wang, Hong;  Zuo, Yan 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/17 Density functional theory  Hexaferrite  Electronic structure  Static  dielectric constant   Intriguing radical-radical interactions among double-electron oxidized adenine-thymine base pairs 期刊论文 CHEMICAL PHYSICS LETTERS, 2015, 卷号: 619, 页码: 223-229 作者:  Wang, Mei;  Zhao, Jing;  Zhang, Laibin;  Su, Xiyu;  Su, Hanlei 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/17 Efficient and Substantial DNA Lesions From Near 0 eV Electron-Induced Decay of the O-4-Hydrogenated Thymine Nucleotides: A DFT Study 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY B, 2015, 卷号: 119, 期号: 44, 页码: 13971-13979 作者:  Wang, Shoushan;  Zhang, Changzhe;  Zhao, Peiwen;  Bu, Yuxiang 收藏  |  浏览/下载：1/0  |  提交时间：2019/12/17 DNA bases ring-expanded with a cyclopentadiene free radical: A theoretical investigation of building blocks with diradical character 期刊论文 Organic and Biomolecular Chemistry, 2015, 卷号: 14, 期号: 2, 页码: 542-555 作者:  Zhao, Peiwen;  Bu, Yuxiang 收藏  |  浏览/下载：1/0  |  提交时间：2019/12/17 Computational Insights into the Charge Relaying Properties of beta-Turn Peptides in Protein Charge Transfers 期刊论文 CHEMPHYSCHEM, 2015, 卷号: 16, 期号: 2, 页码: 436-446 作者:  Zhang, Ru;  Liu, Jinxiang;  Yang, Hongfang;  Wang, Shoushan;  Zhang, Meng 收藏  |  浏览/下载：7/0  |  提交时间：2019/12/17 charge relay  density functional theory calculations  ionization  potential  spin density distribution  -turn oligopeptides   Excess electron reactivity in amino acid aqueous solution revealed by ab initio molecular dynamics simulation: anion-centered localization and anion-relayed electron transfer dissociation 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 卷号: 17, 期号: 40, 页码: 26854-26863 作者:  Wu, Xiuxiu;  Gao, Liang;  Liu, Jinxiang;  Yang, Hongfang;  Wang, Shoushan 收藏  |  浏览/下载：7/0  |  提交时间：2019/12/17 Structural fluctuation governed dynamic diradical character in pentacene 期刊论文 Physical chemistry chemical physics: PCCP, 2015, 卷号: 17, 期号: 21, 页码: 13904-13914 作者:  Yang, Hongfang;  Chen, Mengzhen;  Song, Xinyu;  Bu, Yuxiang 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/17 Excess electron interaction with radiosensitive 5-bromopyrimidine in aqueous solution: a combined ab initio molecular dynamics and time-dependent wave-packet study 期刊论文 Physical chemistry chemical physics: PCCP, 2015, 卷号: 17, 期号: 30, 页码: 19797-19805 作者:  Zhang, Changzhe;  Bu, Yuxiang 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/17 Construction of reduced graphene oxide-supported Ag-Cu2O composites with hierarchical structures for enhanced photocatalytic activities and recyclability 期刊论文 Journal of Materials Chemistry, A. Materials for energy and sustainability, 2015, 卷号: 3, 期号: 11, 页码: 5923-5933 作者:  Xu, Li;  Zhang, Fengying;  Song, Xinyu;  Yin, Zhilei;  Bu, Yuxiang 收藏  |  浏览/下载：1/0  |  提交时间：2019/12/17 Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations 期刊论文 CHEMPHYSCHEM, 2015, 卷号: 16, 期号: 11, 页码: 2348-2356 作者:  Zhao, Jing;  Wang, Mei;  Fu, Aiyun;  Yang, Hongfang;  Bu, Yuxiang 收藏  |  浏览/下载：11/0  |  提交时间：2019/12/17 ab initio calculations  electron transfer  hydrated electrons  nucleobases  valence anions