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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