Density functional theory study of the free and tetraprotonated spheroidal macrotricyclic ligands and the complexes with halide anions: F⁻, Cl⁻, Br
Zheng, Xiaoyan, Wang, Xueye, Yi, Shanfeng, Wang, Nuanqing, Peng, Yueming
Published in Journal of computational chemistry (01.03.2010)
Published in Journal of computational chemistry (01.03.2010)
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Journal Article
DFT study of the dissociative adsorption of H2S molecule on the Si(111)-7×7 surface
Ren, Cuihuan, Wang, Xueye, Miao, Yuan, Yi, Ling, Jin, Xin, Tan, Yuanqiang
Published in Journal of molecular structure. Theochem (01.06.2010)
Published in Journal of molecular structure. Theochem (01.06.2010)
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Journal Article
Density functional theory study of the potassium complexation of an unsymmetrical 1,3-alternate calix[4]-crown-5-N-azacrown-5 bearing two different crown rings
Zheng, Xiaoyan, Wang, Xueye, Shen, Keqi, Miao, Yuan, Ouyang, Dan
Published in Journal of molecular modeling (01.10.2011)
Published in Journal of molecular modeling (01.10.2011)
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Journal Article
SUPPORT VECTOR MACHINE REGRESSION FOR REACTIVITY PARAMETERS OF VINYL MONOMERS
YU, XINLIANG, WANG, XUEYE, CHEN, JIANFANG
Published in Journal of the Chilean Chemical Society (2011)
Published in Journal of the Chilean Chemical Society (2011)
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Theoretical study on interactions of β-cyclodextrin with helicobacter pylori eradicating agent (TG44)
Jin, Xin, Wang, Xueye, Ren, Cuihuan, Miao, Yuan, Yi, Ling
Published in Journal of molecular modeling (01.04.2011)
Published in Journal of molecular modeling (01.04.2011)
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Journal Article
Mechanisms for H2O decomposition on the Si(111)-7 × 7 surface: A DFT cluster model study
Peng, Xinyu, Wang, Xueye, Liu, Liming, Wang, Yanling, Tan, Yuanqiang
Published in International journal of quantum chemistry (01.05.2010)
Published in International journal of quantum chemistry (01.05.2010)
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Journal Article
Prediction of the conformational property for polymers using quantum chemical descriptors
Yu, Xinliang, Yi, Bing, Xie, Zhimin, Wang, Xueye, Liu, Fang
Published in Chemometrics and intelligent laboratory systems (15.06.2007)
Published in Chemometrics and intelligent laboratory systems (15.06.2007)
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Journal Article
Theoretical study on a multifunctional electroluminescent molecule Mes2B[p-4,4′-biphenyl-Nph(1-naphthyl)]
Li, Xiaobing, Wang, Xueye, Gao, Jinwei, Yu, Xinliang, Wang, Hanlu
Published in Chemical physics (01.08.2006)
Published in Chemical physics (01.08.2006)
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Journal Article
Mechanisms for H 2 O decomposition on the Si(111)‐7 × 7 surface: A DFT cluster model study
Peng, Xinyu, Wang, Xueye, Liu, Liming, Wang, Yanling, Tan, Yuanqiang
Published in International journal of quantum chemistry (01.05.2010)
Published in International journal of quantum chemistry (01.05.2010)
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Journal Article
Prediction of Solubility Parameters for Polymers by a QSPR Model
Yu, Xinliang, Wang, Xueye, Wang, Hanlu, Li, Xiaobing, Gao, Jinwei
Published in QSAR & combinatorial science (01.02.2006)
Published in QSAR & combinatorial science (01.02.2006)
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Study of oxygen adsorption on β-Si3N4(0001) by the density functional theory
Wang, Ling, Wang, Xueye, Tan, Yuanqiang, Wang, Hanlu, Zhang, Cuili
Published in Chemical physics (11.12.2006)
Published in Chemical physics (11.12.2006)
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Journal Article
Modeling the spontaneous initiation of the polymerization of methyl methacrylate
Zhang, Cuili, Wang, Xueye, Liu, Liming, Wang, Yanling, Peng, Xinyu
Published in Journal of molecular modeling (01.11.2008)
Published in Journal of molecular modeling (01.11.2008)
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Journal Article
Theoretical study on the thermal decomposition of model compounds for Poly (dialkyl fumarate)
Wang, Yanling, Wang, Xueye, Liu, Liming, Peng, Xinyu
Published in Journal of molecular modeling (01.09.2009)
Published in Journal of molecular modeling (01.09.2009)
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