Yuanyuan ZHAO
Yuanyuan ZHAO
FC-Cubic
確認したメール アドレス: aist.go.jp
タイトル
引用先
引用先
Ionic charge reduction and atomic partial charges from first-principles calculations of 1, 3-dimethylimidazolium chloride
J Schmidt, C Krekeler, F Dommert, Y Zhao, R Berger, LD Site, C Holm
The Journal of Physical Chemistry B 114 (18), 6150-6155, 2010
1052010
Ionic liquids studied across different scales: A computational perspective
K Wendler, F Dommert, YY Zhao, R Berger, C Holm, L Delle Site
Faraday discussions 154, 111-132, 2012
922012
A comparative study of two classical force fields on statics and dynamics of investigated via molecular dynamics simulations
F Dommert, J Schmidt, B Qiao, Y Zhao, C Krekeler, L Delle Site, R Berger, ...
The Journal of chemical physics 129 (22), 224501, 2008
852008
Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties
F Dommert, J Schmidt, C Krekeler, YY Zhao, R Berger, L Delle Site, ...
Journal of molecular liquids 152 (1-3), 2-8, 2010
592010
Electrostatic properties of liquid 1, 3-dimethylimidazolium chloride: role of local polarization and effect of the bulk
C Krekeler, F Dommert, J Schmidt, YY Zhao, C Holm, R Berger, ...
Physical Chemistry Chemical Physics 12 (8), 1817-1821, 2010
412010
Study of 1, 3-dimethylimidazolium chloride with electronic structure methods and force field approaches
C Krekeler, J Schmidt, YY Zhao, B Qiao, R Berger, C Holm, L Delle Site
The Journal of chemical physics 129 (17), 174503, 2008
372008
Theoretical study for (BN) 10 isomers and (BN) nC20− 2n ring structures
SH Xu, MY Zhang, YY Zhao, BG Chen, J Zhang, CC Sun
Chemical physics letters 418 (4-6), 297-301, 2006
312006
Theoretical studies on the degradation of hydrocarbon copolymer ionomers used in fuel cells
Y Zhao, E Tsuchida, YK Choe, J Wang, T Ikeshoji, A Ohira
Journal of Membrane Science 487, 229-239, 2015
202015
Ab initio studies on the proton dissociation and infrared spectra of sulfonated poly (ether ether ketone)(SPEEK) membranes
Y Zhao, E Tsuchida, YK Choe, T Ikeshoji, MA Barique, A Ohira
Physical Chemistry Chemical Physics 16 (3), 1041-1049, 2014
182014
Density functional theory study of the B10, B10-and B10+ clusters and their sandwich-type metal compounds
Y Zhao, M Zhang, S Xu, CC Sun
Chemical physics letters 432 (4-6), 566-571, 2006
182006
Stability and properties of planar carbon clusters
S Xu, M Zhang, Y Zhao, B Chen, J Zhang, CC Sun
Chemical physics letters 421 (4-6), 444-447, 2006
172006
Super-valence phenomenon of carbon atoms in C20 molecule
S Xu, M Zhang, Y Zhao, B Chen, J Zhang, CC Sun
Journal of Molecular Structure: THEOCHEM 760 (1-3), 87-90, 2006
142006
Theoretical studies of pendant effects on the properties of sulfonated hydrocarbon polymer electrolyte membranes
Y Zhao, YK Choe, E Tsuchida, T Ikeshoji, A Ohira
The Journal of Physical Chemistry C 119 (21), 11362-11369, 2015
62015
Theoretical study on the stability of the novel B32 isomers and their metal-poly-boron MB32 cluster
Y Zhao, M Zhang, B Chen, J Zhang, CC Sun
Journal of Molecular Structure: THEOCHEM 759 (1-3), 25-30, 2006
42006
Vibrational dynamics of sulfate anion adsorption on Pt (111) surface: ab initio molecular dynamics simulations
Y Qian, T Ikeshoji, Y Zhao, M Otani
ChemElectroChem 1 (10), 1632-1635, 2014
22014
Structure and properties of polycoordinate planar boron compounds
Y Zhao, M Zhang, S Xu, CC Sun
The Journal of chemical physics 126 (4), 044303, 2007
22007
A DFT Study on the Dissociation Property of Sulfonic Acids with Different Neighboring Pendants in Polymer Electrolyte Membranes
Y Zhao, E Tsuchida, YK Choe, T Ikeshoji, A Ohira
Proceedings of Computational Science Workshop 2014 (CSW2014), 011005, 2015
2015
A DFT Study on the Dissociation Property of Sulfonic Acids with Different Neighboring Pendants in Polymer Electrolyte Membranes
Y Zhao, E Tsuchida, YK Choe, T Ikeshoji, A Ohira
Proceedings of Computational Science Workshop 2014 (CSW2014), 011005, 2015
2015
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論文 1–18