| 代表成果 1）专著文章(第一作者或通信作者)： [22] Monte Carlo simulation study of the halogenated MIL-47(V) frameworks: influence of functionalization on H2S adsorption and separation properties. Journal of Materials Science 2015, accepted. SCI收录 (IF=2.371，位次:6/8, 通讯作者) [21] Theoretical investigation of the methanol decomposition by Fe+ and Fe(C2H4)+: a π‑type ligand effect. Journal of Physical Chemistry A 2015, 119, 10204–10211. SCI收录 (IF=2.732，位次:4/6, 通讯作者) [20]The effect of modified metal center in ligand for CO2 capture in novel Zr-based porphyrinic metal-organic frameworks: a computational investigation. Journal of Physical Chemistry C 2015, 119 (35), 20389–20400. SCI收录 (IF=4.7，位次:6/8, 通讯作者) [19]The oxidation of methanol on PtRu(111): a periodic density functional theory investigation. Journal of Physical Chemistry C 2015, 119, 20389–20400. SCI收录 (IF=4.7，位次:1/8, 通讯作者) [18] The CO2 storage capacity of the intercalated diaminoalkane graphene oxides: a combination of experimental and simulation studies. Nanoscale Research Letters 2015, 10:318. SCI收录 (IF=2.78，位次:3/7, 通讯作者) [17] The ligand effect on the selective C–H versus C–C bond activation of propane by NiBr+: a theoretical study. Theoretical Chemical Accounts 2015, 134:27. SCI收录 (IF=2.903, 位次:1/8, 通讯作者) [16] The properties of the bonding between CO and ZIF‑8 structures: a density functional theory study. Theoretical Chemical Accounts 2015, 134:27. SCI收录 (IF=2.903, 位次:2/7, 通讯作者) [15] Vacuum ultraviolet photofragmentation of octadecane: photoionization mass spectrometric and theoretical investigation. Applied Petrochemical Research 2015, DOI 10.1007/s13203-015-0119-9. EI收录 (位次:3/7, 通讯作者) [14] Adsorption and Seperation of H2S in HKUST-1 Metal−Organic Frameworks: A Monte Carlo Simulation Study. ISCEMP 2015, EI收录 (位次:3/5, 通讯作者) [13] The competitive O-H versus C-H bond activation of ethanol and methanol by VO2+ in gas-phase: a DFT study. Journal of Physical Chemistry A 2013, 117: 5161−5170. SCI收录 (IF=2.732, 位次:1/9, 通讯作者) [12] Reactivity of ethanol with ground state Ni+(D2) in the gas phase: A density functional study. Computational and Theoretical Chemistry 2013, 1023: 29-37. SCI收录 (IF=1.327, 位次:2/8, 通讯作者) [11] On the gas-phase Co+-mediated oxidation of ethane by N2O: A mechanistic study. Journal of Physical Chemistry A 2012, 116:3282-3289. SCI收录 (IF=2.732, 位次:1/5, 通讯作者) [10] Theoretical investigation of the reaction of Mn+ with ethylene oxide. Journal of Physical Chemistry A 2012, 116(1): 512-519. SCI收录 (IF=2.732, 位次:3/6, 通讯作者) [9] Theoretical study of the gas-phase Fe+-mediated oxidation of ethane by N2O. Theoretical Chemical Accounts 2011, 128(3): 349-358. SCI收录(IF=2.903, 位次:1/4, 通讯作者) [8] Theoretical investigation of the oxidation of propane by FeO+. Journal of Physical Chemistry A 2010, 114(7): 2701-2709. SCI收录 (IF=2.732, 位次:3/4, 通讯作者) [7] Theoretical investigation of the gas-phase Mn+- and Co+-catalyzed oxidation of benzene by N2O. Physical Chemistry Chemical Physics 2009, 11(21): 4219-4229. SCI收录 (IF=3.453, 位次:1/7, 第一作者) [6] Mechanisms for the Ni+-mediated oxidation of benzene to phenol by N2O. Chemical Physics Letters 2008, 463(1-3): 54-59. SCI收录 (IF=2.28, 位次:1/6, 第一作者) [5] Theoretical investigation of the Fe+-catalyzed oxidation of acetylene by N2O. Journal of Physical Chemistry A 2008, 112(25): 5676-5683. SCI收录 (IF=2.732, 位次:1/7, 第一作者) [4] Theoretical survey of the potential energy surface of methyl nitrite + Cu+ reaction. Journal of Physical Chemistry A 2008, 112(3): 533-541. SCI收录 (IF=2.732, 位次:1/4, 第一作者) [3] Theoretical investigation of the decarbonylation of acetaldehyde by Fe+ and Cr+. ChemPhysChem 2006, 7(6): 1345-1354. SCI收录 (IF=3.34, 位次:1/5, 第一作者) [2] The oxidation pathways of Ti+ by acetaldehyde in the gas phase: A density functional theory investigation. Chemical Physics Letters. 2006, 431(1-3): 56-61. SCI收录 (IF=2.28, 位次:1/4, 第一作者) [1] Does the Co+-assisted decarbonylation of acetaldehyde occur via C-C or C-H activation? A theoretical investigation using density functional theory. Chemical Physics Letters 2005, 414(1-3): 28-33. SCI收录 (IF=2.28, 位次:1/5, 第一作者) 2）专著文章(合作)： [32] Porous barium–organic frameworks with highly efficient catalytic capacity and fluorescence sensing ability. Journal of Materials Chemistry A 2015, 3, 21545–21552 . SCI收录 (IF=7.4，位次:3/7) [31] Synthesis and catalytic properties of ZSM-5 zeolite with hierarchical pores prepared in the presence of n-hexyltrimethylammonium bromide. Journal of Materials Chemistry A 2015, 3, 18586–18597. SCI收录 (IF=7.4，位次:5/9) [3] Effects of Subnanometer Silver Clusters on Photocatalyst AgBr(110) Surface: A Theoretical Investigation. Catalysis Science & Technology. 2015, 5, 4821–4829. SCI收录 (IF=5.4，位次:2/7) [30] Studies in the capacitance properties of diaminoalkane-intercalated graphene. Electrochimica Acta. 2014, 148, 220–227. SCI收录 (IF=4.504，位次:4/8) [29] Effects of atomic Ag on AgBr photocatalyst surfaces: a theoretical survey. RSC Advances. 2014, 4, 33134–33143. SCI收录 (IF=3.84，位次:4/8) [28] Preparation of large diameter and low density ZnS microtube arrays via a sacrificial template method. Materials Letters 2014, 115: 140-143. SCI收录 (IF=2.217, 位次:5/7) [27] Facile aqueous synthesis of beta-AgI nanoplates as efficient visible-light-responsive photocatalyst. Dalton Transactions 2014, 43: 300-305. SCI收录 (IF=3.764, 位次:5/7) [26] Investigation of the effect of pore size on gas uptake in two metal-organic frameworks. Chemcomm Communication 2014, 50: 4911-4914. SCI收录 (IF=6.111, 位次:7/8) [25] Ethanol decomposition on a Pd(110) surface: a density functional theory investigation. Dalton Transactions 2013, 42: 2309-2318. SCI收录 (IF=3.764, 位次:7/7) [24] Mechanistic insight into the hydrazine decomposition on Rh(111): effect of reaction intermediate on catalytic activity. Physical Chemistry Chemical Physics 2013,15: 16172-16182. SCI收录 (IF=3.619, 位次:7/8) [23] Theoretical insight into the spectral characteristics of Fe(II)-based complexes for dye-sensitized solar cells: Functionalized bipyridyl chromophores. Journal of Organometallic Chemistry 2013, 741-742: 168-175. SCI收录 (IF=2.196, 位次:6/8) [22] Formaldehyde oxidation on the Pt/TiO2 (101) surface: A DFT investigation. Journal of Organometallic Chemistry 2012, 704: 38-48. SCI收录 (IF=2.21, 位次:6/8) [21] Initial Hydrogenations of Pyridine on MoP(001): A Density Functional Study. Langmuir 2012, 28 (6): 3129-3137. SCI收录 (IF=4.218, 位次:4/9) [20] Analysis of Petroleum Aromatics by Laser-Induced Acoustic Desorption/Tunable Synchrotron Vacuum Ultraviolet Photoionization Mass Spectrometry. Energy & Fuels 2013, 27: 2010−2017. SCI收录 (IF=2.721, 位次:3/7) [19] Note: Laser-induced acoustic desorption/synchrotron vacuum ultraviolet photoionization mass spectrometry for analysis of fragile compounds and heavy oils. Review of Scientific Instruments 2012, 83(2): 026105. SCI收录 (IF=1.52, 位次:6/7) [18] Density Functional Theory study of the adsorption and desulfurization of thiophene and its hydrogenated derivatives on Pt(111): Implication for the mechanism of hydrodesulfurization over noble metal catalysts. ACS Catalysis 2011, 1(11): 1498-1510. SCI收录 (IF=5.265, 位次:4/8) [17] Theoretical insight into the spectral characteristics of Fe(II)-based complexes for dye-sensitized solar cells. part I: polypyridyl ancillary ligands. International Journal of Photoenergy 2011, doi:10.1155/2011/316952. SCI收录 (IF=1.49, 位次:6/7) [16] Methanol dehydrogenation on Rh(111): A density functional and microkinetic modeling study. Journal of Molecular Catalysis A: Chemical 2011, 344(1-2): 99-110. SCI收录 (IF=2.872, 位次:5/7) [15] Theoretical characterization of ruthenium complexes containing functionalized bithiophene ligands for dye-sensitized solar cells. Journal of Organometallic Chemistry 2011, 696(8): 1632–1639. SCI收录 (IF=2.21, 位次:5/5) [14] Decomposition of methanthiol on Pt(111): A density functional investigation. Langmuir 2010, 26(14): 12017-12025. SCI收录 (IF=4.218, 位次:4/8) [13] Density functional study of ethanol decomposition on Rh(111). Journal of Physical Chemistry C 2010, 114(49): 21493-21503. SCI收录 (IF=4.52, 位次:4/8) [12] Mechanism of the ethylene conversion to ethylidyne on Rh(111): A density functional investigation. Journal of Physical Chemistry C 2010, 114(18): 8440-8448. SCI收录 (IF=4.52, 位次:4/8) [11] Decomposition of ethanol on Pd(111): A density functional theory study. Langmuir 2010, 26(3): 1879-1888. SCI收录 (IF=4.218, 位次:4/5) [10] Theoretical survey of the potential energy surface of Ti+ + methanol reaction. Journal of Physical Chemistry A 2009, 113(25): 7103-7111. SCI收录 (IF=2.732, 位次:3/7) [9] Theoretical study of substituent effect on acridine as one model molecule of asphaltene. Journal of Molecular Structure: THEOCHEM 2009, 906(1-3): 6-10. SCI收录 (IF=1.22, 位次:4/8) [8] Density functional study of the reaction of SO2 on Ir(111). Journal of Physical Chemistry C 2009, 113(42): 18223-18232. SCI收录 (IF=3.261, 位次:6/8) [7] Gas-phase reactions of Co+ with ethylamine: A theoretical approach to the reaction mechanisms of transition metal ions with primary amines. Journal of Physical Chemistry A 2008, 112(23): 5312-5321. SCI收录 (IF=2.732, 位次:4/7) [6] Theoretical survey of the gas-phase reactions of allylamine with Co+. Journal of Physical Chemistry A 2007, 111(28): 6208-6216. SCI收录 (IF=2.732, 位次:3/7) [5] Reaction of acetaldehyde with Ni+: An extended theoretical study of the decarbonylation mechanism of acetaldehyde by first-row transition metal ions. Journal of Physical Chemistry A 2007, 111(18): 3566-3570. SCI收录(IF=2.732, 位次:3/5) [4] Hydride abstraction of methylamine with Cu+(1S) in the gas phase: A density functional theory study. Journal of Organometallic Chemistry 2007, 692(17): 3796-3803. SCI收录 (IF=2.21, 位次:3/6) [3] Theoretical survey of the potential energy surface of Ni+ + acetone reaction. Chemical Physics Letters 2006, 432(1-3): 27-32. SCI收录 (IF=2.28, 位次:3/4) [2] Theoretical investigation of C-H activation in Mg+-CH3X (X = H, NH2 and CHO). Journal of Molecular Structure: THEOCHEM 2006, 764(1-3): 177-186. SCI收录(IF=1.22, 位次:4/6) [1] Experimental and computational studies of intra-compex reactions in Mg+(primary, secondary alkylamine) induced by photoexcitation of Mg+. Chemistry A European Journal 2005, 11(21): 6392-6406. SCI收录(IF=5.38, 位次:6/6) | 
