Xuri Huang - Publications

Affiliations: 
2002-2007 Institute of Theoretical Chemistry Jilin University, PR China 

28 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Ma Y, Yu G, Wang T, Zhang C, Huang X, Chen W. Highly efficient catalytic activity for the hydrogen evolution reaction on pristine and monovacancy defected WP systems: a first-principles investigation. Physical Chemistry Chemical Physics : Pccp. PMID 29740655 DOI: 10.1039/C8Cp02038H  0.303
2018 Zhang Z, Yu G, Li H, Liu J, Huang X, Chen W. Theoretical insights into the effective hydrogen evolution on CuP and its evident improvement by surface-doped Ni atoms. Physical Chemistry Chemical Physics : Pccp. PMID 29611604 DOI: 10.1039/C8Cp00644J  0.301
2016 Zhao J, Sun X, Huang X, Li J. Reaction mechanisms of methanol oxidation by FeIVO biomimetic complex International Journal of Quantum Chemistry. DOI: 10.1002/Qua.25090  0.304
2013 Huo RP, Zhang X, Huang XR, Li JL, Sun CC. Direct ab initio study on the rate constants of radical C2(A 3Π(u)) + C3H8 reaction. Journal of Molecular Modeling. 19: 1009-18. PMID 23108701 DOI: 10.1007/S00894-012-1616-8  0.307
2012 Tang H, Guan J, Zhang L, Liu H, Huang X. The effect of the axial ligand on distinct reaction tunneling for methane hydroxylation by nonheme iron(IV)-oxo complexes. Physical Chemistry Chemical Physics : Pccp. 14: 12863-74. PMID 22890313 DOI: 10.1039/C2Cp42423A  0.304
2012 Sun XL, Huang XR, Li JL, Huo RP, Sun CC. Mechanism insights of ethane C-H bond activations by bare [Fe(III)═O]+: explicit electronic structure analysis. The Journal of Physical Chemistry. A. 116: 1475-85. PMID 22239679 DOI: 10.1021/Jp2120302  0.311
2012 Li JL, Zhang X, Huang XR. Mechanism of benzene hydroxylation by high-valent bare Fe(IV)=O2+: explicit electronic structure analysis. Physical Chemistry Chemical Physics : Pccp. 14: 246-56. PMID 22068928 DOI: 10.1039/C1Cp22187F  0.314
2012 Huo RP, Zhang X, Huang XR, Li JL, Sun CC. Direct ab initio dynamics study of rate constants and kinetic isotope effects for C 2(A 3 Π u)+CH 3OH reaction Molecular Physics. 110: 2205-2217. DOI: 10.1080/00268976.2012.668969  0.314
2012 Huo RP, Huang XR, Li JL, Zhang X, Li N, Sun CC. Direct ab initio dynamics study of the reaction of C 2(A 3 π u) with CH 4 International Journal of Quantum Chemistry. 112: 1078-1085. DOI: 10.1002/Qua.23076  0.314
2011 Huo RP, Zhang X, Huang XR, Li JL, Sun CC. Direct ab initio dynamics study of radical C4H (X̃2Σ+) + CH4 reaction. The Journal of Physical Chemistry. A. 115: 3576-82. PMID 21443216 DOI: 10.1021/Jp200231N  0.315
2011 Li N, Huo RP, Zhang X, Huang XR, Li JL, Sun CC. Direct ab initio dynamics study of the reaction of C2(A 3Πu) radical with C2H6 Chemical Physics Letters. 503: 210-214. DOI: 10.1016/J.Cplett.2011.01.029  0.31
2009 Li Y, Liu HL, Huang XR, Sun YB, Li Z, Sun CC. Radical-molecule reaction C(3P) + C3H6: mechanistic study. The Journal of Physical Chemistry. A. 113: 10577-87. PMID 19731902 DOI: 10.1021/Jp903844P  0.309
2009 Zuo MH, Liu HL, Huang XR, Sun CC, Tang AC. Ab initio investigations of the radicalradical reaction: N (4S) + NCO (X2Π) Journal of Theoretical and Computational Chemistry. 8: 587-595. DOI: 10.1142/S0219633609004939  0.306
2009 Zuo MH, Liu HL, Huang XR, Li JL, Sun CC. Atomic radical-molecule reaction N (4S) + NO2 (2A1): Mechanistic study Chemical Physics. 358: 80-84. DOI: 10.1016/J.Chemphys.2008.12.023  0.304
2009 Li Y, Liu H, Huang X, Wang D, Sun C, Tang A. Theoretical study on the mechanism of C2Cl3 + NO2 reaction Theoretical Chemistry Accounts. 123: 431-441. DOI: 10.1007/S00214-009-0549-5  0.309
2008 Li Y, Liu HL, Huang XR, Geng CY, Sun CC, Tang AC. Theoretical study of the reaction mechanism of HCN+ and CH4 of relevance to Titan's ion chemistry. The Journal of Physical Chemistry. A. 112: 2693-701. PMID 18318514 DOI: 10.1021/Jp710006B  0.303
2007 Li F, Li Z, Yu G, Huang X, Sun C. Theoretical study of the [Si, C, P, O] potential energy surface Molecular Physics. 105: 2423-2432. DOI: 10.1080/00268970701687395  0.31
2007 Li JL, Geng CY, Huang XR, Zhang X, Sun CC. Theoretical elucidation of the platinum-mediated arene C-H activation reactions Organometallics. 26: 2203-2210. DOI: 10.1021/Om070039D  0.313
2007 Wang DQ, Li JL, Huang XR, Geng CY, Sun CC. OH + HONO reaction: A theoretical study Journal of Molecular Structure: Theochem. 847: 10-22. DOI: 10.1016/J.Theochem.2007.08.037  0.315
2007 Zuo MH, Li JL, Huang XR, Liu HL, Geng CY, Li F, Sun CC. A barrier-free molecular radical-molecule reaction: 3C 2 (a3 Π) + O2 (X3 Σ) Theoretical Chemistry Accounts. 118: 295-303. DOI: 10.1007/S00214-007-0249-Y  0.31
2006 Yu GT, Huang XR, Ding YH, Sun CC, Tang AC. Theoretical study on the [Si, C, N, O] potential energy surface. Journal of Computational Chemistry. 27: 749-61. PMID 16526039 DOI: 10.1002/Jcc.20376  0.3
2006 Yu GT, Huang XR, Ding YH, Bai HT, Sun CC, Tang AC. Theoretical study on structures and stability of PC2S isomers Journal of Molecular Structure: Theochem. 759: 61-72. DOI: 10.1016/J.Theochem.2005.10.054  0.308
2006 Yu GT, Huang XR, Ding YH, Bai HT, Sun CC, Tang AC. Theoretical study on structures and stability of NC2S isomers Chemical Physics. 321: 183-196. DOI: 10.1016/J.Chemphys.2005.08.068  0.3
2005 Li JL, Huang XR, Bai HT, Geng CY, Yu GT, Sun CC. A theoretical study on the potential energy surface of the 1C3 + NO reaction Journal of Molecular Structure: Theochem. 730: 207-215. DOI: 10.1016/J.Theochem.2005.06.019  0.316
2004 Wei Z, Huang X, Zhang S, Sun Y, Qian H, Sun C. A Theoretical Study on the Potential Energy Surface of the3C2+ NO Reaction The Journal of Physical Chemistry A. 108: 6771-6777. DOI: 10.1021/Jp048868P  0.302
2004 Yu GT, Ding YH, Huang XR, Chen GH, Tang AC. Theoretical study on structures and stability of NC3S isomers Journal of Physical Chemistry A. 108: 10723-10739. DOI: 10.1021/Jp047107J  0.302
2003 Wu JY, Liu JY, Li ZS, Huang XR, Sun CC. Dual-level direct dynamics studies for the reactions of dimethyl ether with hydrogen atom and methyl radical. Journal of Computational Chemistry. 24: 593-600. PMID 12632473 DOI: 10.1002/Jcc.10219  0.3
2002 Liu GX, Li ZS, Ding YH, Fu Q, Huang XR, Sun CC, Tang AC. Water-assisted isomerization from linear propargylium (H2CCCH+) to cyclopropenylium (c-C3H3+) Journal of Physical Chemistry A. 106: 10415-10422. DOI: 10.1021/Jp0212085  0.302
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