- 项目:
- 1. 化合物与自由基反应动力学研究,企事业单位委托科技项目,2012年
- 论文:
- 1. Mechanistic and kinetic study the reaction of O(P-3) + CH3CFCH2,THEOR CHEM ACC,2012年
- 2. Mechanistic and Kinetic Study of CF3CH=CH2 + OH Reaction,J PHYS CHEM A,2012年
- 3. Theoretical study on the mechanism for the reaction of F with CH2CHCH2Cl,Computational and Theoretical Chemistry,2012年
- 4. The DFT Study on Mechanisms for NCO With C2H5 Reaction,INT J QUANTUM CHEM,2011年
- 5. Multiple Hydrogen-Bonded Complexes Based on 2-Ureido-4[1H]-pyrimidinone: A Theoretical Study,J PHYS CHEM B,2011年
- 6. Theoretical study on the mechanism for the reaction of OH with CH2=CHCH(OH)CH3,Computational and Theoretical Chemistry,2011年
- 7. Thermochemical stabilities, electronic structures, and optical properties of C56X10 (X=H, F, and Cl) fullerene compounds,J COMPUT CHEM,2011年
- 8. Electronic Structures and Nonlinear Optical Properties of Highly Deformed Halofullerenes C3v C60F18 and D3d C60Cl30,J COMPUT CHEM,2010年
- 9. Theoretical study on the radical–radical reaction mechanism of CH2I + NO2,THEOR CHEM ACC,2010年
- 10. Computational study of oxygen atom (3P and 1D) reactions with CF3CN,PHYS CHEM CHEM PHYS,2010年
- 11. Computational studies on the mechanism and kinetics of Cl reaction with C2H5I,J COMPUT CHEM,2010年
- 12. Structural stability and electronic property of C68X4 (X=H, F, and Cl) fullerene compounds,J MOL GRAPH MODEL,2010年
- 13. Theoretical study on the structures, isomerization and stability of SiC4 isomers,THEOR CHEM ACC,2010年
- 14. THEORETICAL MECHANISTIC STUDY ON THE RADICAL-NEUTRAL REACTION OF CH(X2Π) WITH CH2CO,J THEOR COMPUT CHEM,2010年
- 15. Theoretical and kinetic study of the H + C2H5CN reaction,J COMPUT CHEM,2010年
- 16. Mechanistic and kinetic investigations of N2H4+OH Reaction,J COMPUT CHEM,2010年
- 17. Theoretical study for the reaction of CH3CN with O(3P),J CHEM PHYS,2010年
- 18. Mechanistic and kinetic study of CH2O+O3 reaction,J PHYS CHEM A,2010年
- 19. Theoretical Investigation of the Reactions of CF3CHFOCF3 with the OH Radical and Cl Atom,J PHYS CHEM A,2010年
- 20. Mechanistic and dual-level direct dynamics studies on the reaction Cl + CH2FCl,THEOR CHEM ACC,2009年
- 21. Direct Dynamic Study on the Hydrogen Abstraction Reaction of H2CO with NCO,INT J CHEM KINET,2009年
- 22. Theoretical Investigation of the Reaction of CF3CHFOCH3 with OH Radical,J PHYS CHEM A,2009年
- 23. DFT investigation on the structures and stabilities of exohedral derivatives for D3 C32 fullerene: C32Xn (X=H and Cl),EUR PHYS J D,2009年
- 24. Search for the most stable Ca@C44 isomer: structural stability and electronic property investigations,J CHEM PHYS,2009年
- 25. Theoretical mechanistic study on the radical-molecule reaction of CH2Br/CHBrCl with NO2,THEOR CHEM ACC,2009年
- 26. Theoretical study on the reaction mechanism of CH2SH + NO2,THEOR CHEM ACC,2009年
- 27. Direct ab initio dynamics calculations of the reaction rate for the hydrogen abstraction reaction of NCO with CH4 and C2H6,MOL PHYS,2008年
- 28. DFT and ab initio study on the reaction mechanism of CH2SH + O2,THEOR CHEM ACC,2008年
- 29. Theoretical study of the reaction of ethynyl radical with acetonitrile,THEOR CHEM ACC,2008年
- 30. Mechanistic and kinetic study of the OH+C2H5CN reaction,CHEM PHYS LETT,2008年
- 31. Theoretical study on the mechanism for the reaction of pentafulvenone with HNC in singlet and triplet states, interconversions and solvation effect,MOL PHYS,2008年
- 32. Theoretical study and rate constant calculation for the O(3P) + C2H5CN reaction,MOL PHYS,2008年
- 33. 溶剂化效应对6-亚甲基环戊二烯酮与HCN的反应机理影响的理论研究,CHEM J CHINESE U,2008年
- 34. Theoretical studies on the mechanism and dynamics of the H-abstraction for NCO with C3H8 reaction,CHEM PHYS,2008年
- 35. Theoretical study on mechanisms for NCO with CH3 reaction,MOL PHYS,2008年
- 36. Theoretical study on the structures, isomerization and stability of SiC3H isomers,THEOR CHEM ACC,2008年
- 37. Theoretical studies on the formation mechanism and structure of pentafulvenone and azafulvenone,JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2008年
- 38. Ab initio/DFT theory and multichannel RRKM study on the mechanisms and kinetics for the CH3S + CO reaction,CHEM PHYS,2008年
- 39. Theoretical studies on the mechanisms of NCCO + O2 reaction,THEOR CHEM ACC,2008年
- 40. Direct Ab Initio Dynamics Study on the Reaction of CH3CHF2 (HFC-152a) with the Cl Atom,CHEMPHYSCHEM,2008年
- 41. Stabilities, electronic properties of exohedral fluorine and trifluoromethyl derivatives for Td C28 fullerene C28F4-n(CF3)n (n=0,1,2,3,4),INT J QUANTUM CHEM,2008年
- 42. Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom,CHEM PHYS LETT,2008年
- 43. Theoretical study of H-abstraction reaction of C2H5OH with NCO,CHEM PHYS,2007年
- 44. Theoretical study of the hydrogen abstraction reaction of CH3OH with NCO,MOL PHYS,2007年
- 45. DFT Study on the Mechanisms of C4H2 + CN Reaction,CHEM LETT,2007年
- 46. DFT Studies on the Mechanism of the Reaction of C2H5S With NO2,INT J QUANTUM CHEM,2007年
- 47. DFT Studies on the Multi-Channel Reaction of CH3S+NO2,INT J QUANTUM CHEM,2007年
- 48. Theoretical studies on reaction mechanisms of HNCS with NH(X-3 Sigma),CHEM RES CHINESE U,2006年
- 49. Theoretical investigation into the hydrogen abstraction reaction of CH3CH2F (HFC-161) with OH,CHEM PHYS,2006年
- 50. MP2 theory investigation on the halides of D6hC36:C36Xn ?X=F,Cl,Br; n=2,4,6,12…,J CHEM PHYS,2006年
- 51. Theoretical Study of the Mechanism ofCH2CO+CN Reaction,INT J QUANTUM CHEM,2006年
- 52. DFT investigation of the mechanism of CH2CO + O(3P) reaction,INT J QUANTUM CHEM,2005年
- 53. DFT study on the mechanisms of the CH2CO+NCX (X=O, S) reactions,J MOL STRUC-THEOCHEM,2005年
- 54. Geometry and Stability of Fullerene Cages: C24 to C70,INT J QUANTUM CHEM,2005年
- 55. catena-Poly[bis[bis(1H-benzotriazole)zinc(II)]-μ4-benzene-1,2,4,5-tetracarboxylato], a one-dimensional coordination polymer with double chains,Acta Crystallographica Section E Structure Reports Online,2005年
- 56. D5hC50X10:Saturn-like fullerene derivatives (X=F, Cl, Br),J CHEM PHYS,2005年
- 57. Theoretical study on the mechanism of the gas-phase radical-radical reaction of CH3O with NO2,CHEM PHYS LETT,2005年
- 58. CH3O与ClO双自由基反应机理的量子化学研究,ACTA CHIM SINICA,2005年
- 59. An effective fluorescent chemosensor for the detection of copper(II),SPECTROCHIM ACTA A,2005年
- 60. HCCO 与CH (2п) 双自由基反应微观动力学的理论研究,CHEM J CHINESE U,2005年
- 61. OXO (X= Cl, Br) 与H(2S) 反应机理的量子化学研究,CHEM J CHINESE U,2004年
- 62. A novel colorimetric and fluorescent anion chemosensor based on the flavone quasi-crown ether-metal complex,,ORG LETT,2004年
- 63. Density functional study on the mechanism of collision reaction among protons, N2 and water vapor,,CHINESE J CHEM,2004年
- 64. OXO (X = Cl, Br) 与 X (2P 3/2)反应机理的理论研究,ACTA CHIM SINICA,2004年
- 65. NCS自由基与NO反应动力学的理论研究,CHEM J CHINESE U,2004年
- 66. OCIO+NO→CIO+NO2反应机理的密度泛函理论研究,东北师大学报(自然科学版),2003年
- 67. OBrO+NO反应机理的密度泛函理论研究,高等学校化学学报,2003年
- 68. OClO与OH反应机理的理论研究,ACTA CHIM SINICA,2003年
- 69. C2(X1Σg+)与C2H2反应机理的密度泛函理论研究,高等学校化学学报(增刊) ,2002年
- 70. HNCO与CX2(X=F、Cl)单重态自由基反应机理的密度泛函理论研究,高等学校化学学报(增刊) ,2002年
- 71. HNCO+H←CH2+NO→NH+HCO反应机理的DFT理论研究,高等学校化学学报(增刊) ,2002年
- 72. HNCO与CX(X=F,Cl,Br)自由基反应机理的密度泛函理论研究,ACTA CHIM SINICA,2002年
- 73. CH2与NO化学反应机理的理论研究,东北师大学报自然科学版 ,2001年
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