| Year |
Citation |
Score |
| 2020 |
Lyu L, Feng W, Yang S, Liu H, Huang X. Exploring the Mechanism of the Palladium-Catalyzed 3-Butene-2-ol Amination Reaction: A DFT Study. Frontiers in Chemistry. 8: 48. PMID 32154212 DOI: 10.3389/Fchem.2020.00048 |
0.322 |
|
| 2020 |
Ku R, Yu G, Gao J, Huang X, Chen W. Embedding tetrahedral 3d transition metal TM clusters into the cavity of two-dimensional graphdiyne to construct highly efficient and nonprecious electrocatalysts for hydrogen evolution reaction. Physical Chemistry Chemical Physics : Pccp. PMID 31995071 DOI: 10.1039/C9Cp06057J |
0.342 |
|
| 2020 |
Yin R, Gao N, Zhang R, Wang D, Huang X. Accurate potential energy surfaces for the excited state of CF2 molecule Chemical Physics. 538: 110906. DOI: 10.1016/J.Chemphys.2020.110906 |
0.363 |
|
| 2019 |
Liu J, Yu G, Zhang R, Huang X, Chen W. Theoretical predication of the high hydrogen evolution catalytic activity for the cubic and tetragonal SnP systems. Physical Chemistry Chemical Physics : Pccp. PMID 30785157 DOI: 10.1039/C9Cp00618D |
0.331 |
|
| 2019 |
Wang T, Yu G, Liu J, Huang X, Chen W. Theoretical design of a series of 2D TM-CN and TM-CN@graphene (TM = V, Nb and Ta) nanostructures with highly efficient catalytic activity for the hydrogen evolution reaction. Physical Chemistry Chemical Physics : Pccp. PMID 30624436 DOI: 10.1039/C8Cp06011H |
0.346 |
|
| 2019 |
Weng H, Teng Y, Sheng Q, Zhou Z, Huang X, Li Z, Zhang T. Theoretical study of substituent effects on electride characteristics and the nonlinear optical properties of Li@calix[4]pyrrole Rsc Advances. 9: 37919-37925. DOI: 10.1039/C9Ra08758C |
0.321 |
|
| 2019 |
Wang D, Wang D, Fu L, Huang X. Accurate potential surfaces for the first three lowest states of reaction O(3P) + C2(a3Πu) → CO(X1Σ) + C(1D) Chemical Physics. 517: 228-236. DOI: 10.1016/J.Chemphys.2018.09.013 |
0.381 |
|
| 2019 |
Zhang C, Yu G, Ku R, Huang X, Chen W. Theoretical investigation on the high HER catalytic activity of 2D layered GeP3 nanomaterials and its further enhancement by applying the surface strain or coupling with graphene Applied Surface Science. 481: 272-280. DOI: 10.1016/J.Apsusc.2019.03.106 |
0.311 |
|
| 2019 |
Sheng Q, Weng H, Feng W, Zhou Z, Huang X, Qu Z, Zhang T. Theoretical study of the photochemical isomerization process of perfluoroaryltetrahedrane to perfluoroarylcyclobutadiene mediated by 9,10-dicyanoanthracene Theoretical Chemistry Accounts. 138: 1-7. DOI: 10.1007/S00214-019-2459-5 |
0.319 |
|
| 2018 |
Yang L, Yu G, Ai X, Yan W, Duan H, Chen W, Li X, Wang T, Zhang C, Huang X, Chen JS, Zou X. Efficient oxygen evolution electrocatalysis in acid by a perovskite with face-sharing IrO octahedral dimers. Nature Communications. 9: 5236. PMID 30531797 DOI: 10.1038/S41467-018-07678-W |
0.312 |
|
| 2018 |
Sun Y, Sun X, Huang X. The Reaction of CO with Atomic Transition Metal M Ions: A Theoretical Study. The Journal of Physical Chemistry. A. PMID 29897778 DOI: 10.1021/Acs.Jpca.8B01917 |
0.335 |
|
| 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 |
0.362 |
|
| 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 |
0.351 |
|
| 2018 |
Fu L, Wang D, Huang X. Accurate potential energy surfaces for the first two lowest electronic states of the Li (2p) + H2 reaction Rsc Advances. 8: 15595-15602. DOI: 10.1039/C8Ra02504E |
0.361 |
|
| 2018 |
Feng W, Sun Y, Liu H, Xu K, Huang X. Iron-catalyzed olefin synthesis by direct coupling of alkenes with alcohols: A DFT investigation Computational and Theoretical Chemistry. 1143: 36-42. DOI: 10.1016/J.Comptc.2018.09.011 |
0.347 |
|
| 2018 |
Cai Y, Sun X, Huang X. Transition metal hydrides MH+/0/− (M = Sc−Zn): Benchmark study and periodic trends Computational and Theoretical Chemistry. 1134: 15-21. DOI: 10.1016/J.Comptc.2018.04.015 |
0.364 |
|
| 2018 |
Zhang D, Feng W, Liu H, Huang X, Yang G. Dissociation and oxidation mechanism of methanol on Al12N12 cage: a DFT study Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2292-2 |
0.386 |
|
| 2018 |
Huo R, Zhang X, Huang X, Zhang T. A theoretical study of the reaction mechanism and rate constant of C4H (
$$ {{\tilde{\text{X}}}}^{2} {\varSigma^{ + }} $$
X
~
2
Σ
+
) + C2H6 Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2276-2 |
0.4 |
|
| 2017 |
Gao R, Yu G, Chen W, Li GD, Gao S, Zhang Z, Shen X, Huang X, Zou X. Host-guest interaction creates hydrogen-evolution electrocatalytic active sites in 3d transition metal-intercalated titanates. Acs Applied Materials & Interfaces. PMID 29227088 DOI: 10.1021/Acsami.7B15617 |
0.322 |
|
| 2017 |
Chen Y, Yu G, Chen W, Liu Y, Li GD, Zhu P, Tao Q, Li Q, Liu J, Shen X, Li H, Huang X, Wang D, Asefa T, Zou X. A Highly Active, Nonprecious Electrocatalyst Comprising Borophene Subunits for the Hydrogen Evolution Reaction. Journal of the American Chemical Society. PMID 28686430 DOI: 10.1021/Jacs.7B06337 |
0.313 |
|
| 2017 |
Li H, Chen W, Shen X, Liu J, Huang X, Yu G. Adsorbing the 3d-transition metal atoms to effectively modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons. Physical Chemistry Chemical Physics : Pccp. PMID 28094365 DOI: 10.1039/C6Cp06717D |
0.327 |
|
| 2017 |
Li Z, Yu G, Zhang X, Huang X, Chen W. Bonding the superalkali M3O (M = Li and K): An effective strategy to improve the electronic and nonlinear optical properties of the inorganic B40 nanocage Physica E: Low-Dimensional Systems and Nanostructures. 94: 204-210. DOI: 10.1016/J.Physe.2017.08.011 |
0.339 |
|
| 2017 |
Feng W, Liu H, Huang X, Yang G, Wei A, Zhang D. Theoretical investigation on the interaction of hypergolic monomethylhydrazine with 1-chloro-1,1-dinitro-2-(N-chloroamidino)ethane using DFT methods Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-017-2139-2 |
0.372 |
|
| 2016 |
Chen H, Yu G, Li GD, Xie T, Sun Y, Liu J, Li H, Huang X, Wang D, Asefa T, Chen W, Zou X. Unique Electronic Structure in a Porous Ga-In Bimetallic Oxide Nano-Photocatalyst with Atomically Thin Pore Walls. Angewandte Chemie (International Ed. in English). PMID 27529769 DOI: 10.1002/Anie.201605367 |
0.308 |
|
| 2016 |
Zhao JF, Sun XL, Huang XR, Li JL. A theoretical study on the reactivity and charge effect of PtRu clusters toward methanol activation Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica. 32: 1175-1182. DOI: 10.3866/Pku.Whxb201602221 |
0.304 |
|
| 2016 |
Shi Z, Kutana A, Yu G, Chen W, Yakobson BI, Schwingenschlogl U, Huang X. Tailoring the Electronic and Magnetic Properties of Two-Dimensional Silicon Carbide Sheets and Ribbons by Fluorination The Journal of Physical Chemistry C. 120: 15407-15414. DOI: 10.1021/Acs.Jpcc.6B01706 |
0.322 |
|
| 2016 |
Qin PY, Feng W, Wang R, Zhao HY, Liu HL, Huang XR, Sun K. Theoretical investigation on the mechanism of ferrocenecarboxaldehyde-catalyzed direct β-alkylation of 1-phenylethanol with benzyl alcohol Polyhedron. 111: 179-184. DOI: 10.1016/J.Poly.2016.03.031 |
0.359 |
|
| 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 |
0.365 |
|
| 2015 |
Sun Y, Yu G, Liu J, Shen X, Huang X, Chen W. Realizing diverse electronic and magnetic properties in hybrid zigzag BNC nanoribbons via hydrogenation. Physical Chemistry Chemical Physics : Pccp. PMID 26658552 DOI: 10.1039/C5Cp06069A |
0.341 |
|
| 2015 |
Tang H, Huang XR, Yao J, Chen H. Understanding the Effects of Bidentate Directing Groups: A Unified Rationale for sp(2) and sp(3) C-H Bond Activations. The Journal of Organic Chemistry. 80: 4672-82. PMID 25836059 DOI: 10.1021/Acs.Joc.5B00580 |
0.31 |
|
| 2015 |
Liu D, Yu G, Sun Y, Huang X, Guan J, Zhang H, Li H, Chen W. Molecular charge transfer by adsorbing TCNQ/TTF molecules via π-π interaction: a simple and effective strategy to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons. Physical Chemistry Chemical Physics : Pccp. 17: 941-50. PMID 25407886 DOI: 10.1039/C4Cp03690E |
0.316 |
|
| 2015 |
Chen W, Sun Y, Guan J, Wang Q, Huang X, Yu G. Molecular charge transfer via π-π interaction: An effective approach to realize the half-metallicity and spin-gapless-semiconductor in zigzag graphene nanoribbon Rsc Advances. 5: 53003-53011. DOI: 10.1039/C5Ra06665D |
0.301 |
|
| 2015 |
Zhao GM, Liu HL, Huang XR, Zhang DD, Yang X. Mechanistic study on the Cp∗iridium-catalyzed N-alkylation of amines with alcohols Rsc Advances. 5: 22996-23008. DOI: 10.1039/C5Ra02052B |
0.339 |
|
| 2015 |
Jiang H, Zhang G, Liu Y, Guo X, Liu Z, Yan H, Liu H, Huang X. Theoretical insights into the reaction mechanism and solvation effect of conjugate addition of dimethyl propanedioate to 1-nitroprop-1-ene catalyzed by cinchona alkaloids Structural Chemistry. 26: 951-959. DOI: 10.1007/S11224-014-0556-6 |
0.393 |
|
| 2014 |
Niu M, Yu G, Yang G, Chen W, Zhao X, Huang X. Doping the alkali atom: an effective strategy to improve the electronic and nonlinear optical properties of the inorganic Al12N12 nanocage. Inorganic Chemistry. 53: 349-58. PMID 24387746 DOI: 10.1021/Ic4022917 |
0.322 |
|
| 2014 |
Zhang D, Chen X, Liu H, Huang X. An theoretical investigation of reaction site of 2,4′,6-trifluorobenzophenone, 2,4′,6-trifluorophenylsulfone with hydroquinone High Performance Polymers. 27: 868-876. DOI: 10.1177/0954008314564198 |
0.384 |
|
| 2014 |
Sun Y, Jiang H, Tang H, Xu H, Liu H, Sun K, Huang X. Theoretical investigation on the mechanism of FeCl3-catalysed cross-coupling reaction of alcohols with alkenes Molecular Physics. 112: 2107-2113. DOI: 10.1080/00268976.2014.886738 |
0.387 |
|
| 2014 |
Chen W, Zhang H, Ding X, Yu G, Liu D, Huang X. Dihalogen edge-modification: An effective approach to realize the half-metallicity and metallicity in zigzag silicon carbon nanoribbons Journal of Materials Chemistry C. 2: 7836-7850. DOI: 10.1039/C4Tc01093K |
0.321 |
|
| 2014 |
Zhang DD, Chen XK, Liu HL, Huang XR. A computational mechanistic study of pH-dependent alcohol dehydrogenation catalyzed by a novel [C,N] or [C,C] cyclometalated Cp*Ir complex in aqueous solution New Journal of Chemistry. 38: 3862-3873. DOI: 10.1039/C4Nj00441H |
0.33 |
|
| 2014 |
Tang H, Zhou B, Huang XR, Wang C, Yao J, Chen H. Origins of selective C(sp2)-H activation using transition metal complexes with N,N-Bidentate directing groups: A combined theoretical- experimental study Acs Catalysis. 4: 649-656. DOI: 10.1021/Cs401141K |
0.325 |
|
| 2014 |
Jiang H, Zhao H, Zhang M, Liu H, Huang X. Theoretical investigation on mechanism of asymmetric Michael addition of trans-1-nitro-2-phenylethylene to 2-methylpropionaldehyde catalyzed by a Cinchona alkaloid-derived primary amine Structural Chemistry. 25: 1343-1357. DOI: 10.1007/S11224-014-0409-3 |
0.346 |
|
| 2014 |
Jiang H, Sun Y, Liu H, Huang X. Theoretical study on mechanism of cinchona alkaloids catalyzed asymmetric conjugate addition of dimethyl malonate to β-nitrostyrene International Journal of Quantum Chemistry. 114: 642-651. DOI: 10.1002/Qua.24646 |
0.321 |
|
| 2013 |
Tang H, Guan J, Liu H, Huang X. Analysis of an alternative to the H-atom abstraction mechanism in methane C-H bond activation by nonheme iron(IV)-oxo oxidants. Dalton Transactions (Cambridge, England : 2003). 42: 10260-70. PMID 23732441 DOI: 10.1039/C3Dt50866H |
0.344 |
|
| 2013 |
Tang H, Guan J, Liu H, Huang X. Comparative insight into electronic properties and reactivities toward C-H bond activation by iron(IV)-nitrido, iron(IV)-oxo, and iron(IV)-sulfido complexes: a theoretical investigation. Inorganic Chemistry. 52: 2684-96. PMID 23425218 DOI: 10.1021/Ic302766F |
0.318 |
|
| 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 |
0.381 |
|
| 2013 |
Li S, Chen W, Yu G, Huang X, Sun C. Theoretical investigation on structures, stability and properties of [P, X, Y] (X=C, Si; Y = O, S) isomers Molecular Physics. 111: 321-331. DOI: 10.1080/00268976.2012.724184 |
0.38 |
|
| 2013 |
Zhou ZJ, Li H, Huang XR, Wu ZJ, Ma F, Li ZR. The structure and large nonlinear optical properties of a novel octupolar electride Li at 36Adz Computational and Theoretical Chemistry. 1023: 99-103. DOI: 10.1016/J.Comptc.2013.09.015 |
0.328 |
|
| 2013 |
Zhao Y, Wan Sq, Liu Hl, Huang Xr, Sun Cc. Theoretical studies on structures and stabilities of C4H2 + isomers Chemical Research in Chinese Universities. 29: 150-153. DOI: 10.1007/S40242-013-2060-8 |
0.384 |
|
| 2013 |
Zhang L, Liu H, Yang Y, Chong Z, Feng T, Huang X. The mechanism investigation of the imidazolidinone catalyzed five-membered ring synthesis reaction Journal of Physical Organic Chemistry. 26: 232-239. DOI: 10.1002/Poc.3073 |
0.353 |
|
| 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 |
0.37 |
|
| 2012 |
Tang H, Li Z, Yang YH, Zhao Y, Wan SQ, Liu HL, Huang XR. Comparison of the FeO(2+) and FeS(2+) complexes in the cyanide and isocyanide ligand environment for methane hydroxylation. Journal of Computational Chemistry. 33: 1448-57. PMID 22517297 DOI: 10.1002/Jcc.22978 |
0.332 |
|
| 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 |
0.386 |
|
| 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 |
0.389 |
|
| 2012 |
Zuo MH, Liu HL, Huang XR, Cui SX. A theoretical study of the reaction of N( 4 S) with nitrogen dioxide on the N 2O 2 potential energy surface Russian Journal of Physical Chemistry A. 86: 1438-1446. DOI: 10.1134/S0036024412070199 |
0.415 |
|
| 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 |
0.408 |
|
| 2012 |
Chen X, Tao Y, Li J, Dai H, Sun W, Huang X, Wei Z. Aromatic residues regulating electron relay ability of S-containing amino acids by formations of Sπ multicenter three-electron bonds in proteins Journal of Physical Chemistry C. 116: 19682-19688. DOI: 10.1021/Jp306154X |
0.316 |
|
| 2012 |
Yang Y, Li Z, Zhao Y, Wan S, Liu H, Huang X, Sun C. Mechanism for the formation of benzene in the Titan's atmosphere: A theoretical study on the mechanism of C4H2++C2H4 reaction Computational and Theoretical Chemistry. 991: 66-73. DOI: 10.1016/J.Comptc.2012.03.022 |
0.329 |
|
| 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 |
0.423 |
|
| 2012 |
Song JC, Liu HL, Zhou ZJ, Huang XR. Theoretical study on the ion-molecule reaction of NH + with CH 2O International Journal of Quantum Chemistry. 112: 1654-1666. DOI: 10.1002/Qua.23044 |
0.378 |
|
| 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 |
0.401 |
|
| 2011 |
Zhang L, Liu HL, Yang GH, Huang XR, Li Y, Sun YB, Sun CC. Theoretical mechanistic study of the reaction of the methylidyne radical with methylacetylene. Journal of Molecular Modeling. 17: 3173-81. PMID 21365226 DOI: 10.1007/S00894-011-0979-6 |
0.34 |
|
| 2011 |
Tong J, Li Y, Wu D, Li ZR, Huang XR. Ab initio investigation on a new class of binuclear superalkali cations M2Li(2k+1)+ (F2Li3+, O2Li5+, N2Li7+, and C2Li9+). The Journal of Physical Chemistry. A. 115: 2041-6. PMID 21332234 DOI: 10.1021/Jp110417Z |
0.338 |
|
| 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 |
0.398 |
|
| 2011 |
Xu H, Liu H, Song J, Li Y, Yang Y, Tang H, Huang X. Theoretical study on the reaction of PH+ with H2O Computational and Theoretical Chemistry. 966: 328-333. DOI: 10.1016/J.Comptc.2011.03.031 |
0.368 |
|
| 2011 |
Zhou ZJ, Huang XR, Li QZ, Sun CC. Theoretical study on the potential energy surface of the Si2PO system Computational and Theoretical Chemistry. 965: 22-27. DOI: 10.1016/J.Comptc.2011.01.016 |
0.381 |
|
| 2011 |
Li XM, Tian WQ, Dong Q, Huang XR, Sun CC, Jiang L. Substitutional doping of BN nanotube by transition metal: A density functional theory simulation Computational and Theoretical Chemistry. 964: 199-206. DOI: 10.1016/J.Comptc.2010.12.026 |
0.331 |
|
| 2010 |
Li Y, Liu HL, Zhou ZJ, Huang XR, Sun CC. Reaction mechanism of CH + C(3)H(6): a theoretical study. The Journal of Physical Chemistry. A. 114: 9496-506. PMID 20704295 DOI: 10.1021/Jp102029W |
0.32 |
|
| 2010 |
Tong J, Li Y, Wu D, Li ZR, Huang XR. Lithium bonding interaction hyperpolarizabilities of various li-bond dimers. The Journal of Physical Chemistry. A. 114: 5888-93. PMID 20405894 DOI: 10.1021/Jp100480G |
0.331 |
|
| 2010 |
Li Y, Liu HL, Sun YB, Li Z, Huang XR, Sun CC. Theoretical mechanistic study on the ion-molecule reaction of CHCl- with CS2. The Journal of Physical Chemistry. A. 114: 2874-84. PMID 20146458 DOI: 10.1021/Jp908601V |
0.377 |
|
| 2010 |
Zhou Z, Liu H, Huang X, Li Q, Sun C. Effect of substitution and cooperativity on the Cl–F blue shift in single-electron halogen-bonded H3C ··· ClF complex Molecular Physics. 108: 2021-2026. DOI: 10.1080/00268976.2010.503198 |
0.323 |
|
| 2010 |
Li Y, Liu H, Zhou Z, Sun Y, Li Z, Huang X, Sun C. Reaction mechanism of CHCl−+CSO: A theoretical study Journal of Molecular Structure: Theochem. 953: 114-122. DOI: 10.1016/J.Theochem.2010.05.013 |
0.407 |
|
| 2010 |
Dong Q, Li XM, Tian WQ, Huang X, Sun C. Theoretical studies on the adsorption of small molecules on Pt-doped BN nanotubes Journal of Molecular Structure: Theochem. 948: 83-92. DOI: 10.1016/J.Theochem.2010.02.024 |
0.307 |
|
| 2010 |
Zhao Y, Li Y, Liu H, Huang X, Sun C. Theoretical study on the mechanism of the NCO+CH3 reaction Journal of Molecular Structure: Theochem. 947: 32-39. DOI: 10.1016/J.Theochem.2010.01.036 |
0.408 |
|
| 2010 |
Li Y, Liu H, Huang X, Li Z, Sun Y, Sun C. Theoretical study for ozonolysis of 1,3-butadiene Journal of Molecular Structure: Theochem. 945: 120-128. DOI: 10.1016/J.Theochem.2010.01.021 |
0.328 |
|
| 2010 |
Tong J, Li Y, Wu D, Cui S, Li Z, Huang X. Dipole-bound states of the alkali–superhalogen anions: LiBeX3- (X=F, Cl, Br) Chemical Physics Letters. 496: 20-24. DOI: 10.1016/J.Cplett.2010.07.010 |
0.349 |
|
| 2010 |
Yu H, Fu H, Chi Y, Huang X, Li Z, Sun J. Structure and Stability of Interstellar Molecule C3S Chinese Journal of Chemistry. 20: 1487-1493. DOI: 10.1002/Cjoc.20020201206 |
0.375 |
|
| 2010 |
Chi Y, Yu H, Fu H, Huang X, Li Z, Sun J. Structures and Stability of HNS2 Isomers Chinese Journal of Chemistry. 20: 760-765. DOI: 10.1002/Cjoc.20020200810 |
0.376 |
|
| 2009 |
Tong J, Li Y, Wu D, Li ZR, Huang XR. Low ionization potentials of binuclear superalkali B(2)Li(11). The Journal of Chemical Physics. 131: 164307. PMID 19894947 DOI: 10.1063/1.3254835 |
0.368 |
|
| 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 |
0.394 |
|
| 2009 |
Li Y, Liu HL, Huang XR, Wang DQ, Sun CC. Theoretical study of the C(3P) + trans-C4H8 reaction. The Journal of Physical Chemistry. A. 113: 6800-11. PMID 19514788 DOI: 10.1021/Jp810312H |
0.339 |
|
| 2009 |
Li JL, Geng CY, Bu Y, Huang XR, Sun CC. Conformational transition pathway in the allosteric process of calcium-induced recoverin: molecular dynamics simulations. Journal of Computational Chemistry. 30: 1135-45. PMID 18942727 DOI: 10.1002/Jcc.21144 |
0.306 |
|
| 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 |
0.416 |
|
| 2009 |
ZHAN J, ZHAO X, HUANG X, SUN C. INTERACTIONS BETWEEN HUMAN SLINGSHOT PHOSPHATASE 2 AND PHOSPHO-COFILIN: A MOLECULAR DYNAMICS STUDY Journal of Theoretical and Computational Chemistry. 8: 233-250. DOI: 10.1142/S0219633609004770 |
0.315 |
|
| 2009 |
Yang Y, Liu H, Li Y, Sun Y, Li Z, Huang X, Sun C. Theoretical study on the structures and stability of Si2PS isomers Journal of Molecular Structure: Theochem. 911: 109-117. DOI: 10.1016/J.Theochem.2009.07.005 |
0.41 |
|
| 2009 |
Li Y, Liu H, Huang X, Wang D, Sun C. Ion-molecule reaction mechanism of SF++PSCl3 Journal of Molecular Structure: Theochem. 908: 61-68. DOI: 10.1016/J.Theochem.2009.05.002 |
0.344 |
|
| 2009 |
Wang D, Li Y, Huang X, Liu H, Sun C. A theoretical study of CH3ONO+H reaction Journal of Molecular Structure: Theochem. 904: 7-13. DOI: 10.1016/J.Theochem.2009.02.026 |
0.355 |
|
| 2009 |
Li XM, Tian WQ, Huang X, Sun C, Jiang L. Adsorption of hydrogen on novel Pt-doped BN nanotube: A density functional theory study Journal of Molecular Structure: Theochem. 901: 103-109. DOI: 10.1016/J.Theochem.2009.01.019 |
0.326 |
|
| 2009 |
Wang D, Li Y, Huang X, Liu H, Sun C. Radical–radical reactions NCO (X2∏)+Cl (2Pu): Mechanistic study Journal of Molecular Structure: Theochem. 897: 111-117. DOI: 10.1016/J.Theochem.2008.11.036 |
0.419 |
|
| 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 |
0.395 |
|
| 2009 |
Yang Y, Huang X, Sun C. Theoretical study on the reaction of CN radicals with ClO radicals by density functional theory Science in China Series B: Chemistry. 52: 1973-1979. DOI: 10.1007/S11426-009-0256-Z |
0.395 |
|
| 2009 |
Li Y, Liu H, Sun Y, Li Z, Huang X, Sun C. Theoretical study on the ion–molecule reaction of HCN+ with NH3 Theoretical Chemistry Accounts. 124: 409-420. DOI: 10.1007/S00214-009-0631-Z |
0.368 |
|
| 2009 |
Li Y, Liu H, Sun Y, Li Z, Huang X, Sun C. Radical reaction HCNO + 3NH: a mechanistic study Theoretical Chemistry Accounts. 124: 123-137. DOI: 10.1007/S00214-009-0591-3 |
0.377 |
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| 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 |
0.411 |
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| 2009 |
Li Z, Li Z, Wang F, Luo C, Ma F, Xu H, Huang X. Cis–trans isomerization and spin multiplicity dependences on the static first hyperpolarizability for the two-alkali-metal-doped saddle[4]pyrrole compounds Theoretical Chemistry Accounts. 122: 305-311. DOI: 10.1007/S00214-009-0511-6 |
0.325 |
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| 2009 |
Zhou Z, Liu H, Yu J, Yu G, Huang X. Bonding and correlation analysis of various Si2CO isomers on the potential energy surface International Journal of Quantum Chemistry. 109: 907-919. DOI: 10.1002/Qua.21871 |
0.432 |
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| 2008 |
Li Y, Liu HL, Huang XR, Wang D, Sun CC, Tang AC. Reaction mechanism of HCN+ + C2H4: a theoretical study. The Journal of Physical Chemistry. A. 112: 12252-62. PMID 18975875 DOI: 10.1021/Jp805285P |
0.358 |
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| 2008 |
Li Y, Liu HL, Huang XR, Wang DQ, Sun CC, Tang AC. Theoretical study of HCN(+) + C2H2 reaction. The Journal of Physical Chemistry. A. 112: 8188-97. PMID 18693709 DOI: 10.1021/Jp801352Z |
0.352 |
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| 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 |
0.382 |
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| 2008 |
Geng CY, Li JL, Huang XR, Liu HL, Li Z, Sun CC. Theoretical elucidation of the rhodium-catalyzed [4 + 2] annulation reactions. Journal of Computational Chemistry. 29: 686-93. PMID 17849391 DOI: 10.1002/Jcc.20824 |
0.365 |
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| 2008 |
Li F, Zhang F, Liu H, Yu G, Huang X, Sun C. Theoretical study on structures and stability of SiCP2 isomers Journal of Molecular Structure: Theochem. 860: 95-100. DOI: 10.1016/J.Theochem.2008.03.034 |
0.396 |
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| 2008 |
Zhou Z, Liu H, Huang X, Sun C. Si2CS: A new sulfur-containing molecule with singlet cyclic ground state Journal of Molecular Structure: Theochem. 848: 74-81. DOI: 10.1016/J.Theochem.2007.09.024 |
0.42 |
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| 2008 |
Li F, Zhang F, Liu H, Yu G, Huang X, Sun C. Theoretical study on the [Si, C, P, S] potential energy surface Chemical Physics. 348: 113-121. DOI: 10.1016/J.Chemphys.2008.02.057 |
0.439 |
|
| 2008 |
Zuo M, Liu H, Huang X, Zhan J, Sun C. A barrier-free atomic radical-molecule reaction: N (2D) NO2 (2A1) mechanistic study International Journal of Quantum Chemistry. 108: 1309-1315. DOI: 10.1002/Qua.21621 |
0.41 |
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| 2007 |
ZHOU Z, LIU H, HUANG X, SUN C. THEORETICAL STUDY ON THE POTENTIAL ENERGY SURFACE OF Si2NS Journal of Theoretical and Computational Chemistry. 6: 929-946. DOI: 10.1142/S0219633607003325 |
0.409 |
|
| 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 |
0.437 |
|
| 2007 |
Li F, Liu H, Yu G, Huang X, Sun C. Theoretical study on structures and stability of SiC3S isomers Molecular Physics. 105: 1937-1959. DOI: 10.1080/00268970701484892 |
0.425 |
|
| 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 |
0.395 |
|
| 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 |
0.434 |
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| 2007 |
Liu H, Huang X, Sun C. Theoretical study on the potential energy surface of SiC2O Journal of Molecular Structure: Theochem. 802: 59-65. DOI: 10.1016/J.Theochem.2006.09.005 |
0.409 |
|
| 2007 |
Li JL, Wang DQ, Geng CY, Huang XR, Sun CC. Cl + HONO reaction: Are the hydrogen abstraction and addition direct/indirect processes? Chemical Physics Letters. 441: 198-203. DOI: 10.1016/J.Cplett.2007.05.030 |
0.363 |
|
| 2007 |
Liu Y, Huang X, Sun C. A CASPT2//CASSCF study of the quartet excited state $$\tilde{a}^{4}A^{\prime\prime}$$ of the HCNN radical Theoretical Chemistry Accounts. 118: 915-922. DOI: 10.1007/S00214-007-0372-9 |
0.327 |
|
| 2007 |
Liu H, Huang X, Ding Y, Sun C. Theoretical study on the potential energy surface of NC3P isomers Theoretical Chemistry Accounts. 117: 501-520. DOI: 10.1007/S00214-007-0366-7 |
0.416 |
|
| 2007 |
Li F, Huang X, Yu G, Sun C. Theoretical study on structures and stability of triplet SiC3O isomers Theoretical Chemistry Accounts. 118: 383-397. DOI: 10.1007/S00214-007-0281-Y |
0.431 |
|
| 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 |
0.415 |
|
| 2007 |
Yu G, Huang X, Ding Y, Chen W, Sun C. Theoretical study of the Si2NO potential energy surface International Journal of Quantum Chemistry. 107: 1181-1193. DOI: 10.1002/Qua.21232 |
0.417 |
|
| 2006 |
Li JL, Geng CY, Huang XR, Sun CC. A Barrier-Free Atomic Radical-Molecule Reaction: F + Propene. Journal of Chemical Theory and Computation. 2: 1551-64. PMID 26627026 DOI: 10.1021/Ct050233M |
0.315 |
|
| 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 |
0.389 |
|
| 2006 |
Gao XF, Huang XR, Sun CC. Role of each residue in catalysis in the active site of pyrimidine nucleoside phosphorylase from Bacillus subtilis: a hybrid QM/MM study. Journal of Structural Biology. 154: 20-6. PMID 16469506 DOI: 10.1016/J.Jsb.2005.11.014 |
0.318 |
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| 2006 |
Chen G, Ding Y, Huang X, Sun C. Theoretical investigation on potential energy surface of CSiNP molecule Journal of Molecular Structure: Theochem. 772: 51-64. DOI: 10.1016/J.Theochem.2006.06.020 |
0.381 |
|
| 2006 |
Liu H, Ding Y, Huang X, Sun C. Theoretical study on PCCCP and its isomers Journal of Molecular Structure: Theochem. 759: 209-213. DOI: 10.1016/J.Theochem.2005.11.018 |
0.38 |
|
| 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 |
0.417 |
|
| 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 |
0.399 |
|
| 2006 |
Liu H, Huang X, Ding Y, Sun C. Theoretical study on the potential energy surface of NC3P isomers Theoretical Chemistry Accounts. 117: 501-520. DOI: 10.1007/S00214-006-0178-1 |
0.416 |
|
| 2006 |
Liu Y, Huang X, Yu G, Liu H, Sun C. Structure and Stability of Isomers of the Promising Interstellar Molecule PC3O Theoretical Chemistry Accounts. 115: 410-426. DOI: 10.1007/S00214-006-0122-4 |
0.431 |
|
| 2005 |
Yu GT, Ding YH, Huang XR, Bai HT, Sun CC. Theoretical study on stability and properties of NC2O isomers. The Journal of Physical Chemistry. A. 109: 2364-72. PMID 16839007 DOI: 10.1021/Jp044886V |
0.423 |
|
| 2005 |
Chen GH, Ding YH, Huang XR, Sun CC. Theoretical study on structures and stability of Si2CP isomers. The Journal of Physical Chemistry. A. 109: 5619-24. PMID 16833894 DOI: 10.1021/Jp0450641 |
0.388 |
|
| 2005 |
Yu GT, Ding YH, Huang XR, Sun CC. Theoretical study on structures and stability of C4P isomers. The Journal of Physical Chemistry. A. 109: 1594-602. PMID 16833482 DOI: 10.1021/Jp045393T |
0.403 |
|
| 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 |
0.433 |
|
| 2004 |
Chen GH, Ding YH, Huang XR, Yu JK, Sun CC. Si2CN: a stable nitrogen-containing radical with cyclic ground state. The Journal of Chemical Physics. 120: 8512-20. PMID 15267777 DOI: 10.1063/1.1691399 |
0.363 |
|
| 2004 |
Chen G, Ding Y, Huang X, Li Z, Sun C. Theoretical Investigation of the Potential Energy Surface of the Si2NP Molecule The Journal of Physical Chemistry A. 108: 5268-5277. DOI: 10.1021/Jp049747S |
0.38 |
|
| 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 |
0.399 |
|
| 2004 |
Liu H, Huang X, Chen G, Ding Y, Sun C. SiC3N: A Promising Interstellar Molecule with Stable Cyclic Isomers The Journal of Physical Chemistry A. 108: 6919-6927. DOI: 10.1021/Jp0484074 |
0.424 |
|
| 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 |
0.413 |
|
| 2004 |
Liu H, Huang X, Chen G, Ding Y, Sun C. Theoretical Study on the Structures and Stability of SiC3P Isomers The Journal of Physical Chemistry A. 108: 11828-11837. DOI: 10.1021/Jp046348O |
0.42 |
|
| 2004 |
Wei Z, Huang X, Sun Y, Zhang S, Sun C. A theoretical study on the potential energy surface of the NCS+NO2 reaction Journal of Molecular Structure: Theochem. 684: 135-139. DOI: 10.1016/J.Theochem.2004.07.018 |
0.33 |
|
| 2004 |
Wei Z, Huang X, Sun Y, Zhang S, Sun C. A theoretical study on the potential energy surface of the NCO+NO2 reaction Journal of Molecular Structure: Theochem. 679: 101-106. DOI: 10.1016/J.Theochem.2004.04.009 |
0.373 |
|
| 2004 |
Wei Z, Huang X, Sun Y, Liu J, Sun C. A theoretical study on the potential energy surface of the 3C2+NO2 reaction Journal of Molecular Structure: Theochem. 671: 133-140. DOI: 10.1016/J.Theochem.2003.10.043 |
0.398 |
|
| 2004 |
Yu J, Huang X, Li Z, Sun Y, Sun C. Theoretical study on reaction mechanism of the HCCCO radical with oxygen Chemical Physics. 307: 1-8. DOI: 10.1016/J.Chemphys.2004.06.047 |
0.406 |
|
| 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 |
0.389 |
|
| 2003 |
Chen G, Ding Y, Huang X, Li Z, Sun C. Theoretical Study on Structures and Stability of SiC2S Isomers Journal of Physical Chemistry A. 107: 6859-6868. DOI: 10.1021/Jp034210K |
0.395 |
|
| 2003 |
Liu J, Li Z, Dai Z, Huang X, Sun C. Direct ab Initio Dynamics Study on the Hydrogen Abstraction Reaction of CH3CCl3+ OH → CH2CCl3+ H2O The Journal of Physical Chemistry A. 107: 6231-6235. DOI: 10.1021/Jp034019A |
0.426 |
|
| 2003 |
Wang L, Liu J, Li Z, Huang X, Sun C. Theoretical Study and Rate Constant Calculation of the Cl + HOCl and H + HOCl Reactions The Journal of Physical Chemistry A. 107: 4921-4928. DOI: 10.1021/Jp0277558 |
0.334 |
|
| 2003 |
Liu J, Li Z, Dai Z, Huang X, Sun C. Direct dynamics study of hydrogen abstraction using density functional theory: reaction Chemical Physics. 286: 173-180. DOI: 10.1016/S0301-0104(02)00920-5 |
0.421 |
|
| 2003 |
Wu J, Liu J, Li Z, Huang X, Sun C. Theoretical study and rate constant calculation for the F+CHFO reaction Chemical Physics Letters. 369: 504-512. DOI: 10.1016/S0009-2614(02)02052-3 |
0.428 |
|
| 2002 |
Wu Y, Ding YH, Xiao JF, Li ZS, Huang XR, Sun CC. Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeDn(CH3)4-n (n = 1-4). Journal of Computational Chemistry. 23: 1366-74. PMID 12214319 DOI: 10.1002/Jcc.10137 |
0.382 |
|
| 2002 |
Tao Y, Ding Y, Liu J, Li Z, Huang X, Sun C. Theoretical mechanistic study on the ion–molecule reactions of CCN+/CNC+ with H2O and HCO+/HOC+ with HCN/HNC The Journal of Chemical Physics. 116: 1892-1910. DOI: 10.1063/1.1431272 |
0.42 |
|
| 2002 |
Wu J, Liu J, Li Z, Huang X, Sun C. Direct ab initio dynamics calculations of the reaction rates for the hydrogen abstraction reaction Cl + HC(O)F → HCl + CFO Physical Chemistry Chemical Physics. 4: 2927-2931. DOI: 10.1039/B200472K |
0.423 |
|
| 2002 |
Liu GX, Ding YH, Li ZS, Fu Q, Huang XR, Sun CC, Tang AC. Theoretical study on mechanisms of the high-temperature reactions C2H3 + H2O and C2H4 + OH Physical Chemistry Chemical Physics. 4: 1021-1027. DOI: 10.1039/B109758J |
0.392 |
|
| 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 |
0.384 |
|
| 2002 |
Cao D, Ding Y, Li Z, Huang X, Sun C. Theoretical Study on Potential Energy Surface of the C2H2FO Radical The Journal of Physical Chemistry A. 106: 8917-8924. DOI: 10.1021/Jp014353B |
0.421 |
|
| 2002 |
Tao Y, Ding Y, Liu J, Li Z, Huang X, Sun C. Theoretical Mechanistic Study on the Ion−Molecule Reactions of CCN+/CNC+with H2S The Journal of Physical Chemistry A. 106: 2949-2962. DOI: 10.1021/Jp013892D |
0.421 |
|
| 2002 |
Xiao J, Li Z, Ding Y, Liu J, Huang X, Sun C. Density Functional Theory and ab Initio Direct Dynamics Studies on the Hydrogen Abstraction Reactions of Chlorine Atoms with CHCl3-nFn(n= 0, 1, and 2) and CH2Cl2 The Journal of Physical Chemistry A. 106: 320-325. DOI: 10.1021/Jp013405U |
0.434 |
|
| 2002 |
Wu Y, Ding Y, Xiao J, Li Z, Huang X, Sun C. Direct ab initio dynamics study on the largest methylgermane reaction GeH(CH3)3+H→Ge(CH3)3+H2 Chemical Physics. 278: 1-7. DOI: 10.1016/S0301-0104(02)00326-9 |
0.4 |
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| 2002 |
Xiao J, Li Z, Ding Y, Huang X, Sun C. Direct ab initio dynamics and theoretical rate constants studies for hydrogen-abstraction reactions of chlorine atoms with dibromomethane and tribromomethane Journal of Molecular Structure: Theochem. 582: 53-60. DOI: 10.1016/S0166-1280(01)00761-8 |
0.441 |
|
| 2002 |
Liu J, Li Z, Dai Z, Huang X, Sun C. Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF3CHFCF3+OH→CF3CFCF3+H2O Chemical Physics Letters. 362: 39-46. DOI: 10.1016/S0009-2614(02)01002-3 |
0.422 |
|
| 2002 |
Fu H, Yu H, Chi Y, Li Z, Huang X, Sun C. Theoretical study on the singlet potential energy surface of CHOP system Chemical Physics Letters. 361: 62-70. DOI: 10.1016/S0009-2614(02)00851-5 |
0.35 |
|
| 2002 |
Yu H, Fu H, Chi Y, Huang X, Li Z, Sun C. Computational study on structures, isomerization, and dissociation of [Si,N,C,S]+ isomers Chemical Physics Letters. 359: 373-380. DOI: 10.1016/S0009-2614(02)00760-1 |
0.353 |
|
| 2002 |
Liu J, Li Z, Dai Z, Huang X, Sun C. Direct ab initio dynamics calculations on the rate constants for the hydrogen-abstraction reaction of C 2 H 5 F with O ( 3 P) Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 108: 179-186. DOI: 10.1007/S00214-002-0371-9 |
0.391 |
|
| 2001 |
Ding YH, Li ZS, Huang XR, Sun CC. SiCNN--a new stable isomer with Si(triple bond)C triple bonding. Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 1539-45. PMID 11330910 DOI: 10.1002/1521-3765(20010401)7:7<1539::Aid-Chem1539>3.0.Co;2-4 |
0.378 |
|
| 2001 |
Ding Y, Liu J, Huang X, Li Z, Sun C. C4N: The first CnN radical with stable cyclic isomers The Journal of Chemical Physics. 114: 5170-5179. DOI: 10.1063/1.1351884 |
0.394 |
|
| 2001 |
Xiao J, Li Z, Ding Y, Liu J, Huang X, Sun C. Theoretical study of the hydrogen abstraction by chlorine atoms for CH2BrCl and CHBrCl2 Physical Chemistry Chemical Physics. 4: 46-50. DOI: 10.1039/B108344A |
0.443 |
|
| 2001 |
Xiao J, Li Z, Ding Y, Liu J, Huang X, Sun C. Theoretical study of the hydrogen abstraction reactions for CH3R + Cl → CH2R + HCl (R = Cl and Br) Physical Chemistry Chemical Physics. 3: 3955-3960. DOI: 10.1039/B104667P |
0.424 |
|
| 2001 |
Zhang X, Ding Y, Li Z, Huang X, Sun C. Ab initio study on the rate constants of SiCl4 + H→SiCl3 + HCl Physical Chemistry Chemical Physics. 3: 965-969. DOI: 10.1039/B006856J |
0.406 |
|
| 2001 |
Tao Y, Ding Y, Li Z, Huang X, Sun C. Theoretical Study on Triplet Potential Energy Surface of the CH(2Π) + NO2Reaction Journal of Physical Chemistry A. 105: 9598-9610. DOI: 10.1021/Jp012481U |
0.406 |
|
| 2001 |
Liu J, Li Z, Dai Z, Huang X, Sun C. Direct ab Initio Dynamics Calculations of the Reaction Rates for the Hydrogen Abstraction OH + HBr → H2O + Br Journal of Physical Chemistry A. 105: 7707-7712. DOI: 10.1021/Jp010879K |
0.419 |
|
| 2001 |
Tao Y, Ding Y, Li Z, Huang X, Sun C. Theoretical Study on Reaction Mechanism of the Methylidyne Radical with Nitrogen Dioxide Journal of Physical Chemistry A. 105: 3388-3399. DOI: 10.1021/Jp003717H |
0.389 |
|
| 2001 |
Liu G, Ding Y, Li Z, Huang X, Sun C. Theoretical revisit on potential energy surface of [C3H6N]+ Journal of Molecular Structure: Theochem. 548: 191-218. DOI: 10.1016/S0166-1280(01)00525-5 |
0.375 |
|
| 2001 |
Yu H, Ding Y, Huang X, Li Z, Fu H, Sun C. Computational study on structures, isomerization and dissociation of [Si, N, C, O]+ isomers Journal of Molecular Structure: Theochem. 574: 47-55. DOI: 10.1016/S0166-1280(01)00507-3 |
0.403 |
|
| 2001 |
Ding Y, Li Z, Huang X, Sun C. Theoretical study of the potential-energy surface of C 2 NP Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 107: 1-7. DOI: 10.1007/S002140100289 |
0.404 |
|
| 2001 |
Tao Y, Ding Y, Liu J, Li Z, Huang X, Sun C. Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide Journal of Computational Chemistry. 22: 1907-1919. DOI: 10.1002/Jcc.1141 |
0.376 |
|
| 2000 |
Ding Y, Li Z, Huang X, Sun C. CCNN: The last kinetically stable isomer of cyanogen The Journal of Chemical Physics. 113: 1745-1754. DOI: 10.1063/1.481977 |
0.395 |
|
| 2000 |
Huang X, Ding Y, Li aZ, Sun C. Theoretical Study on Structures and Stability of Si2P2 Isomers Journal of Physical Chemistry A. 104: 8765-8772. DOI: 10.1021/Jp000979A |
0.416 |
|
| 2000 |
Zhang X, Ding Y, Li Z, Huang X, Sun C. Direct dynamic study on the hydrogen abstraction reaction C2(3Πu)+H2→C2H+H Chemical Physics Letters. 330: 577-584. DOI: 10.1016/S0009-2614(00)01139-8 |
0.4 |
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