生物介质中溶剂化电子的结构、动力学及反应性理论研究

21573128
2015
B0301.化学理论与方法
步宇翔
面上项目
教授
山东大学
67万元
溶剂化电子;从头算分子动力学模拟;结构及动力学;化学反应性;生物介质
2016-01-01到2019-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Effect of Paramagnetic Open-Shell Gadolinium(III) Texaphyrin on Its Kinetics and Electronic Structures in Fluorescence and Phosphorescence Emission States 期刊论文 Huang Haibei;Bu Yuxiang
2 First principles investigation of the mechanical, thermodynamic and electronic properties of FeSn5 and CoSn5 intermetallic phases under pressure 期刊论文 Sun Wenming;Liu Jing;Wang Hong;Zhang Zhenwei;Zhang Liang;Bu Yuxiang
3 Efficient Floating Diffuse Functions for Accurate Characterization of the Surface-Bound Excess Electronsin Water Cluster Anions 期刊论文 Changzhe Zhang;Yuxiang Bu
4 Unexpected diradical character and large magnetic spin coupling in modified porphyrins induced by inverting pyrrole rings 期刊论文 Wang Qi;Song Meiyu;Song Xinyu;Bu Yuxiang
5 Core-Modified Porphyrin Diradicals with a C=C Unit: Redox-Driven Magnetic Switchinge 期刊论文 Song Meiyu;Song Xinyu;Bu Yuxiang
6 Spin coupling interactions in C=C or B-B-cored porphyrin-mimetic graphene patch nitroxide diradicals 期刊论文 Song Meiyu;Song Xinyu;Bu Yuxiang
7 Dielectron Clathrate Hydrates with Unique Superexchange Spin Couplings 期刊论文 Qi Luo;Changzhe Zhang;Yuxiang Bu
8 Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions. 期刊论文 Changzhe Zhang;Yuxiang Bu
9 Remarkable Magnetic Coupling Interactions in Multi-Beryllium-Expanded Small Graphene-like Molecules with Well -Defined Polyradical Characters 期刊论文 Song Meiyu;Song Xinyu;Bu Yuxiang
10 Diradicalized biphenyl derivative carbon-based material molecules: exploring the tuning effects on magnetic couplings 期刊论文 Yiwei Feng;Fengying Zhang;Xinyu Song;Yuxiang Bu
11 Azobenzene-Bridged Diradical Janus Nucleobases with Photo-Converted Magnetic Properties Between Antiferromagnetic and Ferromagnetic Couplings 期刊论文 Peiwen Zhao;Yuxiang Bu
12 Remarkable Differences in Spin Couplings for Various Self-Paired Dimers of Ring-Expansion-Radicalized Uracil: A Basis for the Design of Magnetically Anisotropic Assemblies 期刊论文 Peiwen Zhao;Yuxiang Bu
13 Dynamics Insight into Isomerization and Dissociation of Hot Criegee Intermediate CH3CHOO 期刊论文 Wang Zhiping;Dyakov Yuri A;Bu Yuxiang
14 Unusual Indirect Nuclear Spin-Spin Exchange Coupling Through Solvated Electron 期刊论文 Changzhe Zhang;Qi Luo;Shibo Cheng;Yuxiang Bu
15 The Equally Important Role of Adenine Derivatives to That of Pyrimidine Derivatives in Near-0 eV Electron-Induced DNA Lesions. 期刊论文 Shoushan Wang;Peiwen Zhao;Changzhe Zhang;Yuxiang Bu
16 Tuning the Spin Coupling Interactions in the Nitroxide-Based Bisphenol-Like Diradicals 期刊论文 Song Meiyu;Song Xinyu;Bu Yuxiang
17 Rational Design of Organic Magnets with Switchable Two-Way Couplers: Magnetic Modulation or Switching through Lactam-Lactim Tautomerization 期刊论文 Chen Dongxiao;Deng Tiange;Yang Lu;Bu Yuxiang
18 Computational insights into intriguing vibration-induced pulsing diradical character in perfluoropentacene and the perfluorination effect. 期刊论文 Fengying Zhang;Yiwei Feng;Xinyu Song;Yuxiang Bu
19 Rational magnetic modification of N,N-dioxidized pyrazine ring expanded adenine and thymine: a diradical character induced by base pairing and double protonation 期刊论文 Chen Dongxiao;Bu Yuxiang
20 Dynamic Relaying Properties of a beta-Turn Peptide in Long-Range Electron Transfer 期刊论文 Song Xiufang;Zhang Fengying;Bu Yuxiang
21 Mechanisms Responsible for High Energy Radiation Induced Damage to Single-Stranded DNA Modified by Radiosensitizing 5‑Halogenated Deoxyuridines. 期刊论文 Shoushan Wang;Peiwen Zhao;Changzhe Zhang;Yuxiang Bu
22 Protonation-Enhanced Antiferromagnetic Couplings in Azobenzene-BridgedDiradicals 期刊论文 Fengying Zhang;Xinyu Song;Yuxiang Bu
23 Nonlinear Migration Dynamics of Excess Electrons along Linear Oligopeptides Controlled by an Applied Electric Field 期刊论文 Song Xiufang;Fu Qiang;Bu Yuxiang
24 Rational Design of Magnetic DNA Motifs with Diradical Character: Nitroxide Functionalization of Nucleobases 期刊论文 Peiwen Zhao;Yuxiang Bu
25 Protonation-modulated localization of excess electrons in histidineaqueous solutions revealed by ab initio molecular dynamics simulations:anion-centered versus cation-centered localization 期刊论文 Liang Gao;Yuxiang Bu
26 Intriguing electric field effect on magnetic spin couplings in dielectron clathrate hydrates 期刊论文 Luo Qi;Bu Yuxiang
27 Bifurcate localization modes of excess electron in aqueous Ca2+…amide solution revealed by ab initio molecular dynamics simulation: towards hydrated electron versus hydrated amide anion. 期刊论文 Ru Zhang;Yuxiang Bu
28 Proton-Transfer-Regulated Magnetic Spin Couplings in Nitroxide-Functionalized Porphycene Diradicaloids 期刊论文 Wang Qi;Song Xinyu;Li Ping;Bu Yuxiang
29 Intriguing diaza effects on magnetic coupling characteristics in diaza-benzo[k]tetraphene-bridged nitroxide diradicals 期刊论文 Fengying Zhang;Qi Luo;Xiufang Song;Xinyu Song;Yuxiang Bu
30 Molecular Vibrations Induced Potential Diradical Character in Hexazapentacene. 期刊论文 Yiwei Feng;Fengying Zhang;Xinyu Song;Yuxiang Bu
31 Unique Solvating Effect in Azabenzene Clathrate Hydrates 期刊论文 Hongshu Zhang;Qi Luo;Shibo Cheng;Qiang Fu;Yuxiang Bu
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