| 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 | 124 | 2010 |
| 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 | 109 | 2012 |
| A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] 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), 2008 | 100 | 2008 |
| 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 | 68 | 2010 |
| 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 | 44 | 2010 |
| 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), 2008 | 37 | 2008 |
| 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 | 35 | 2015 |
| 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 | 31 | 2006 |
| 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 | 25 | 2006 |
| 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 | 24 | 2014 |
| 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 | 17 | 2006 |
| 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 | 14 | 2006 |
| 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 | 8 | 2015 |
| 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 | 5 | 2006 |
| Structure and properties of polycoordinate planar boron compounds Y Zhao, M Zhang, S Xu, CC Sun The Journal of chemical physics 126 (4), 2007 | 3 | 2007 |
| 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 | 2 | 2014 |
| 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 |
