1.Xiaolu Cheng, Hezhuan Wei, Weijian Hao, Huiyu Li,Huinan Si, Shengli An, Wentao Zhu, Guixiao Jia,* and Xinping Qiu*, A Cobalt-Free Li(Li0.16Ni0.19Fe0.18Mn0.46)O2 Cathode for Lithium-Ion Batteries with Anionic Redox Reactions, ChemSusChem 2019, 12, 1162– 1168. 2.Hezhuan Wei, Xiaolu Cheng,Hongwei Fan, Shengli An,* Xinping Qiu,* and Guixiao Jia*, A Cobalt-Free Li(Li0.17Ni0.17Fe0.17Mn0.49)O2 Cathode with More Oxygen-Involving Charge Compensation forLithium-Ion Batteries,ChemSusChem 2019, 12, 2471– 2479 3.Wenting Li,Baijun Yan,Hongwei Fan,Chao Zhang,Hanying Xu,Xiaolu Cheng,Zelin Li,Guixiao Jia,*,Shengli An,*and Xinping Qiu*,FeP/C Composites as an Anode Material for KIon Batteries, Appl. Mater. Interfaces 2019, 11, 22364−22370. 4.Lei Li, Hongwei Fan, Hezhuan Wei, Shengli Anand Guixiao Jia*,[2+1] Additions of (n,0)(n=6-10) single-walledcarbon nanotubes with di-vacancies based ondefect curvature: AFirst-principles study,Journal of Theoretical and Computational Chemistry, 18 (2019) 1950004. 5.WEI He-Zhuan, WANG Xiao-Xia, LI Lei, GONG Zhi-Hua, ZHANG Yong-Fan, JIA Gui-Xiao*,A First-principles Study on the Gas Sensitivity of Metal-loaded Graphene with an Atomic Vacancy to O2,Chinese J. Struct. Chem,2019. 38, 187─194. 6.FAN Hong-Wei, WU Tong-Wei, LIU Yuan-Yuan, WEI He-Zhuan, AN Sheng-Li, JIA Gui-Xiao*,Effects of Doping and Oxygen Vacancy Concentrations on Oxygen Ion Migration in SmxCe1-xO2-δ: a DFT +UStudy,Chinese J. Struct. Chem,2019. 38, 893─900. 7.Yong Li, Xiaxia Cui, Ningning Sun, Jinhua Du, Xiaowei Li, Guixiao Jia,*and Xihong Hao*,Region-Dependent and Stable Ferroelectric Photovoltaic Effect Driven by Novel In-Plane Self-Polarization in Narrow-Bandgap Bi2FeMo0.7Ni0.3O6 Thin Film,Adv. Optical Mater.2018, 1801105. 8.Jia GuiXiao*, Pan Fei, Bao JinXiao, Song XiWen, Zhang YongFan, Curvature effect of vacancies in single-walled carbon nanotubes,Surf. Sci.2015,633, 29-37. 9.包金小,王晓霞,吴铜伟,贾桂霄*,章永凡,基于曲率和电子结构的掺杂C50和C70富勒烯的稳定性研究,物理化学学报,2015, 31, 899-904. 10.GuiXiao Jia,* Lei Li, TongWei Wu, XiaoXia Wang, ShengLi An, Curvature,vacancy size and chirality effects of mono- to octa-vacancies in zigzag single-walled carbon nanotubes, New J. Chem., 2016, 40, 8625 11.吴铜伟,贾桂霄*,包金小,刘媛媛,安胜利,CaO或BaO与Sm2O3共掺杂CeO2体系电子结构和氧离子迁移的DFT+U研究,无机化学学报,32,2016, 1363-1369. 12.李磊,贾桂霄*,王晓霞,吴铜伟,宋希文,安胜利,基于缺陷曲率对含有V1~V4空位(5,5)单壁碳纳米管[1+1]和[2+1]加成反应的第一性原理研究,化学学报,2017, 75, 284-292. 13.JichunYang,Xiangjun Liu, GuixiaoJia*, XiaoyangFu, A first-principles study on electronic structures and elastic properties of metal doped α-Fe(N) high nitrogen steel, Journal of Iron and Steel Research, International, 2017, 24, 103-110. 14.GuiXiao Jia,* Lei Li, XiaoXia Wang,XiWen Song,JinXiao Bao,ShengLi An,Curvature and Size Effects on Reactivities of Mono- to Octa-vacancies in a (5,5) Single-walled Carbon Nanotube,Chinese J. Struct. Chem.2017, 36, 621-630 15.Zhang YongFan, Li Yi,Jia GuiXiao, Li JunQian*, Density Functional Study on the Electronic Structures of the Hydrogen-Adsorbed Armchair Carbon Nanotube,Acta Chim. Sinica,2005,63(19), 581-586. 16.Jia GuiXiao, Li JunQian*, Zhang YongFan, Electronic Structures and the Tubular Radius Effects of Zigzag Carbon Nanotubes with Finite Size,Acta Chim. Sinica,2005,63 (2), 97-102. 17.Li JunQian*,Jia GuiXiao, Zhang YongFan,Chen Yong, Bond-Curvature Effect of Sidewall [2+1] Cycloadditions of Single-Walled Carbon Nanotubes: A New Criterion To the Adduct Structures,Chem. Mater.2006,18(15), 3579-3584. 18.Jia GuiXiao, Li JunQian*, Zhang YongFan, Electronic Structures and Hydrogenation of a Chiral Single-Wall (6, 4) Carbon Nanotube: a Density Functional Theory Study,Chem. Phys. Lett.2006,418 (1-3), 40-45. 19.Li JunQian*,Jia GuiXiao, Zhang YongFan, Chemical Anisotropies of Carbon Nanotubes and Fullerenes Caused by the Curvature Directivity,Chem. Eur. J.2007,13 (22), 6430-6436. 20.Jia GuiXiao, Li JunQian*, Li Yi, Chen LingGang, Chen Yong, Orbital Interaction of Epoxidation on the Same Curvature Bonds of Single-Walled Carbon Nanotubes,Chinese J. Struct. Chem.2007,26 (11), 1308-1314. 21.Jia GuiXiao, Li JunQian*, Chen LingGang, Li Yi, Ding KaiNing, Zhang YongFan,A Reasonable Criterion of Reactivities at the Defective Region of Single-Walled Carbon Nanotubes,Int. J. Quantum Chem.2009,109(4), 668-678. 22.Jia GuiXiao, Zhang RuiQin*, Zhang WenJun, Frauenheim T., Theoretical Understanding of the Adsorption of F4-TCNQ Molecule on C(100)-2×1: H Surfaces,J. Phys. Chem.C,2009,113(20), 8829–8835. 23.Jia GuiXiao*, Liu Li, Qiao XiYuan, Zhang YongFan, Li JunQian, Prediction of the Frontier Electronic States in a Finite Single-wall Carbon Nanotubes,Chinese J. Struct. Chem. 2012, 31(2), 223-234. 24.JiaGuiXiao*, Li XiaoGuang, Li Yi, Zhang RuiQin*, Li JunQian, Theoretical Calculations on Amphoteric Adsorptions of the Hydrogenated C(100)-2´1 Surface,Chinese J. Struct. Chem.2012,31 (7), 994-1002. 25.贾桂霄*,张勇,周芬,李晓光,张永和,李俊篯,Sm2O3对Ba0.5Sr0.5Co0.75Fe0.25O3-d体系电子结构及氧空位影响的理论研究,稀土,2012, 33(5), 37-42. 26.JiaGuiXiao*, Li XiaoGuang, Song XiWen,Li JunQian,ChenYong, A Reasonable Criterion of Nitrogen-Doped Single-Walled Carbon Nanotubes with Pyridine-Like Configurations,Surf. Sci.2013,608, 122-128. 27.贾桂霄*,郝文兴,潘飞,杨吉春,章永凡,金属掺杂的CeO2体系电子结构和氧离子迁移能的DFT+U研究,化学学报,2013, 71, 1668-1675. |