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Author:Nan Lu , Yuxiang Bu , Guimei Luo
Data Source:[J].Journal of Mathematical Chemistry(IF 1.226), 2017, Vol.55 (6), pp.1301-1321Springer
Abstract:2Cu-mediated DNA dipyrimidine base pairs and 3Cu-mediated ones are designed and determined at the DFT level. The multi-Cu decoration modulates the orbital hybridization, which exhibits increased structural stability, reduced ionization potentials and HOMO–LUMO gaps. The Cu d...
Author:... Zhenwei Zhang , Liang Zhang , Yuxiang Bu
Data Source:[J].Journal of the Korean Physical Society(IF 0.506), 2017, Vol.70 (4), pp.375-381Springer
Abstract:Abstract(#br)For guidance for developing Fe/Co-Sn-based anode materials for lithium-ion batteries, the mechanical, thermodynamic and electronic properties of FeSn 5 and CoSn 5 intermetallic phases under pressures ranging from 0 to 30 GPa have been investigated systematically...
Author:... Jing Zhao , Xinyu Song , Yuxiang Bu
Data Source:[J].Theoretical Chemistry Accounts(IF 2.233), 2014, Vol.133 (4), pp.1-13Springer
Abstract:Abstract(#br)Unrestricted density functional theory calculations in combination with the broken symmetry approach have been employed to study several benzylic carbanions. As a free anion, 2-(3,5-dinitrophenyl)-1,3-dithiane carbanion has near-degenerate singlet and triplet st...
Author:... Jing Liu , Hong Wang , Yuxiang Bu
Data Source:[J].Computational Materials Science(IF 1.878), 2017, Vol.136, pp.157-162Elsevier
Abstract:Abstract(#br)In-depth understanding of interfacial adhesive properties is required to access the long-term performance of substrate-film structures. The ZnO|ZrO 2 (or ZnO|YSZ) interfaces are of widely interests in experiments, however, the study on their adhesive strength is...
Author:... Jing Liu , Hong Wang , Yuxiang Bu
Data Source:[J].Computational Materials Science(IF 1.878), 2018, Vol.142, pp.410-416Elsevier
Abstract:Abstract(#br)The enhanced works of separation for the low adhesive (0 0 0 1)ZnO|(1 1 1)ZrO 2 interfacess via Y-doping in ZnO slab were systematically studied using data-mining technique and density functional theory (DFT) study. The lattice constants in 31 types of doped wur...
Author:... Xiyu Su , Hanlei Su , Yuxiang Bu
Data Source:[J].Chemical Physics Letters(IF 2.145), 2015, Vol.619, pp.223-229Elsevier
Abstract:Abstract(#br)We present a theoretical investigation of the structural and electronic properties of double-electron oxidized adenine–thymine base pair as well as its deprotonated Watson–Crick derivatives. Double-electron oxidation can destabilize the AT unit, leading to a bar...
Author:... Xiyu Su , Hanlei Su , Yuxiang Bu
Data Source:[J].Chemical Physics Letters(IF 2.145), 2015, Vol.619, pp.223-229Elsevier
Abstract:Abstract(#br)We present a theoretical investigation of the structural and electronic properties of double-electron oxidized adenine–thymine base pair as well as its deprotonated Watson–Crick derivatives. Double-electron oxidation can destabilize the AT unit, leading to a bar...
Author:... Hong Wang , Yan Zuo , Yuxiang Bu
Data Source:[J].Computational Materials Science(IF 1.878), 2015, Vol.105, pp.27-31Elsevier
Abstract:Abstract(#br)The structural, electronic and optical properties of hexagonal ferrites MFe 12 O 19 (M = Sr, Ba, Pb, Sr 0.5 Ba 0.5 , Sr 0.5 Pb 0.5 and Ba 0.5 Pb 0.5 ) are calculated by plane-wave pseudopotential density functional theory with general gradient approximation (GGA...
Author:... Jing Liu , Hong Wang , Yuxiang Bu
Data Source:[J].Computational Materials Science(IF 1.878), 2016, Vol.111, pp.175-180Elsevier
Abstract:Abstract(#br)The mechanical, thermodynamic and electronic properties of FeSn 5 and CoSn 5 intermetallic phases at zero pressure have been systemically investigated by first-principles calculations using ultrasoft pseudopotential and generalized gradient approximation (GGA). ...

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