Study of CO adsorption on perfect and defective pyrite(100) surfaces by density functional theoryYUDONG DU; WENKAI CHEN; YONGFAN ZHANG et al.Journal of natural gas chemistry. 2011, Vol 20, Num 1, pp 60-64, issn 1003-9953, 5 p.Article

CO adsorption on MgO(001) surface with oxygen vacancy and its low-coordinated surface sites: embedded cluster model density functional study employing charge self-consistent techniqueYIJUN XU; JUNQIAN LI; YONGFAN ZHANG et al.Surface science. 2003, Vol 525, Num 1-3, pp 13-23, issn 0039-6028, 11 p.Article

The orbital interaction of adsorbed CO on NiO (001;111) surface : A periodic density functional theory studyWENFENG WANG; JUNQIAN LI; YONGFAN ZHANG et al.Applied surface science. 2006, Vol 252, Num 8, pp 2673-2683, issn 0169-4332, 11 p.Article

A theoretical study on the chemical bonding of 3d-transition-metal carbidesYONGFAN ZHANG; JUNQIAN LI; LIXIN ZHOU et al.Solid state communications. 2002, Vol 121, Num 8, pp 411-416, issn 0038-1098Article

The electronic structure and its theoretical simulation of carbon nanotube with finited length. Part I: the frontier orbitals and its properties of short armchair nanotubesJUNQIAN LI; YONGFAN ZHANG; MINGXIN ZHANG et al.Chemical physics letters. 2002, Vol 364, Num 3-4, pp 328-337, issn 0009-2614, 10 p.Article

The electronic structure and its theoretical simulation of carbon nanotube with finite length. Part II: the energy gap and its oscillation properties of short armchair nanotubesJUNQIAN LI; YONGFAN ZHANG; MINGXIN ZHANG et al.Chemical physics letters. 2002, Vol 364, Num 3-4, pp 338-344, issn 0009-2614, 7 p.Article

Density functional theory predictions for blue luminescence and nonlinear optical properties of carbon-doped gallium nitrideXIAOLIN HU; YONGFAN ZHANG; NAIFENG ZHUANG et al.Journal of solid state chemistry (Print). 2010, Vol 183, Num 12, pp 2741-2745, issn 0022-4596, 5 p.Article

Theoretical study of adsorbed-decomposition of NO, CO and CH₂O on a TiO₂(110) (1×1) defect surfaceJUNQIAN LI; LIMING WU; YONGFAN ZHANG et al.Chemical physics letters. 2001, Vol 342, Num 3-4, pp 249-258, issn 0009-2614Article

Ab initio study of elasticity, piezoelectricity, and nonlinear optical performance in monoclinic NaAsSe₂ZUJU MA; KECHEN WU; RONGJIAN SA et al.Journal of alloys and compounds. 2013, Vol 568, pp 16-20, issn 0925-8388, 5 p.Article

Density functional theory study of CO catalytic oxidation on Co₂B₂/Ti0₂ (110) surfaceQINGSONG ZENG; WENKAI CHEN; YONGFAN ZHANG et al.Journal of natural gas chemistry. 2010, Vol 19, Num 3, pp 300-306, issn 1003-9953, 7 p.Article

The structure of a stoichiometric TiO₂ nanophase on Pt(111)YONGFAN ZHANG; GIORDANO, Livia; PACCHIONI, Gianfranco et al.Surface science. 2007, Vol 601, Num 16, pp 3488-3496, issn 0039-6028, 9 p.Article

A Theoretical Study on the Structural and Energy Spectral Properties of Ce³⁺ Ions Doped in Various Fluoride CompoundsJUN WEN; LIXIN NING; DAN, Chang-Kui et al.Journal of physical chemistry. C. 2012, Vol 116, Num 38, pp 20513-20521, issn 1932-7447, 9 p.Article

First-Principles Study on Structural Properties and 4f → 5d Transitions of Locally Charge-Compensated Ce³⁺ in CaF₂LIXIN NING; CHANGBAO WU; LANLAN LI et al.Journal of physical chemistry. C. 2012, Vol 116, Num 34, pp 18419-18426, issn 1932-7447, 8 p.Article

DFT calculations of crystal-field parameters for the lanthanide ions in the LaCl₃ crystalLIXIN NING; LINGYU ZHANG; LIUSEN HU et al.Journal of physics. Condensed matter (Print). 2011, Vol 23, Num 20, issn 0953-8984, 205502.1-205502.7Article

Solvothermal preparation, electronic structure and photocatalytic properties of PbMoO₄ and SrMoO₄JINHONG BI; LING WU; YONGFAN ZHANG et al.Applied catalysis. B, Environmental. 2009, Vol 91, Num 1-2, pp 135-143, issn 0926-3373, 9 p.Article

Structural properties and 4f → 5d absorptions in Ce-doped LuAlO₃: a first-principles studyLIXIN NING; FAN YANG; CHANGKUI DUAN et al.Journal of physics. Condensed matter (Print). 2012, Vol 24, Num 5, issn 0953-8984, 055502.1-055502.10Article

The effect of group IIIA metal ion dopants on the photocatalytic activities of nanocrystalline Sr_0.25H_1.5Ta₂O₆.H₂OSHIJING LIANG; SHUYING ZHU; JIA ZHU et al.PCCP. Physical chemistry chemical physics (Print). 2012, Vol 14, Num 3, pp 1212-1222, issn 1463-9076, 11 p.Article

Growth mechanism of palladium clusters on rutile TiO₂(110) surfaceWEINA ZHAO; HUAXIANG LIN; YI LI et al.Journal of natural gas chemistry. 2012, Vol 21, Num 5, pp 544-555, issn 1003-9953, 12 p.Article

Nanocrystalline ZnSb₂O₆: Hydrothermal synthesis, electronic structure and photocatalytic activityWENJUN LIU; PINGYONG LIN; HUA JIN et al.Journal of molecular catalysis. A, Chemical. 2011, Vol 349, Num 1-2, pp 80-85, issn 1381-1169, 6 p.Article

Nanocrystalline CaSb₂O₅(OH)₂ and Ca₂Sb₂O₇: Controlled syntheses, electronic structures and photocatalytic activityRENKUN HUANG; XIMING XU; JIA ZHU et al.Applied catalysis. B, Environmental. 2012, Vol 127, pp 205-211, issn 0926-3373, 7 p.Article

First-Principles Study on Electronic Properties and Optical Spectra of Ce-Doped La₂CaB₁₀O₁₉ CrystalLIXIN NING; ZONGCUI WANG; YONGFENG WANG et al.Journal of physical chemistry. C. 2013, Vol 117, Num 29, pp 15241-15246, issn 1932-7447, 6 p.Article

Enhanced Oxidation Reactivity of WO₃(001) Surface through the Formation of Oxygen Radical CentersHUA JIN; JIA ZHU; WENJIE CHEN et al.Journal of physical chemistry. C. 2012, Vol 116, Num 8, pp 5067-5075, issn 1932-7447, 9 p.Article

Ab-initio calculations of Judd-Ofelt intensity parameters for transitions between crystal-field levelsJUN WEN; REID, Michael F; LIXIN NING et al.Journal of luminescence. 2014, Vol 152, pp 54-57, issn 0022-2313, 4 p.Conference Paper

Clean unzipping by steam etching to synthesize graphene nanoribbonsNAIFENG ZHUANG; CHUNCHEN LIU; YUXIN TANG et al.Nanotechnology (Bristol. Print). 2013, Vol 24, Num 32, issn 0957-4484, 325604.1-325604.6Article