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Results: 1-25/27
Authors:
Bu, YX
Chen, ZD
Li, LM
Citation: Yx. Bu et al., Theoretical study on the Co2+OH2/Co3+OH2 electron transfer reactivity, SCI CHINA B, 44(3), 2001, pp. 234-245
Authors:
Song, XY
Nie, Y
Bu, YX
Citation: Xy. Song et al., Novel bonding character of the cyclic AlS2 and GaS2 systems, CHIN J CHEM, 19(7), 2001, pp. 637-640
Authors:
Bu, YX
Citation: Yx. Bu, Theoretical approaches of the isomerization mechanism of GaSO isomers in doublet states at density functional theory levels, CHEM PHYS, 273(2-3), 2001, pp. 103-115
Authors:
Bu, YX
Xiahou, CK
Song, XY
Citation: Yx. Bu et al., The structural character of AlS2 species in quartet state: prediction at density functional theory and the correlated-wave function levels, CHEM PHYS, 271(3), 2001, pp. 229-238
Authors:
Zhang, C
Bu, YX
Citation: C. Zhang et Yx. Bu, Theoretical study on the weak-interaction of thiophene-Na charge transfer complex with density functional theory, CHEM J CH U, 22(9), 2001, pp. 1521-1525
Authors:
Zhang, DJ
Hu, HQ
Liu, YJ
Bu, YX
Liu, CB
Citation: Dj. Zhang et al., The electron-transfer reaction for Co(H2O)(6)(2+/3+), J MOL ST-TH, 543, 2001, pp. 177-183
Authors:
Bu, YX
Chan, DZ
Song, XY
Citation: Yx. Bu et al., The bonding character of the cyclic AlO2 and AIS(2) systems: comparison investigation at DFT and the electron correlation levels, J MOL ST-TH, 541, 2001, pp. 89-99
Authors:
Bu, YX
Citation: Yx. Bu, Distance dependence analysis of the electron transfer reactivity for the metastable Fe2+OH2/Fe3+OH2 system: an ab initio investigation, J MOL ST-TH, 540, 2001, pp. 193-209
Authors:
Bu, YX
Chan, DZ
Song, XY
Citation: Yx. Bu et al., Theoretical investigation of the cyclic GaO2 and GaS2 molecules at DFT andcorrelated wave function levels, INT J QUANT, 81(3), 2001, pp. 222-231
Authors:
Feng, SY
Feng, DC
Li, MJ
Bu, YX
Citation: Sy. Feng et al., Theoretical studies on the structures and isomerization of methylenelithoflurosilylenoid H2C=SiLiF, CHEM P LETT, 339(1-2), 2001, pp. 103-109
Authors:
Bu, YX
Citation: Yx. Bu, Theoretical prediction of the state-state correlation among doublet state AlSO isomers, CHEM P LETT, 338(2-3), 2001, pp. 142-150
Authors:
Zhang, RQ
Huang, JH
Bu, YX
Han, K
Lee, ST
He, GZ
Citation: Rq. Zhang et al., An effective scheme for selecting basis sets for ab initio calculations, SCI CHINA B, 43(4), 2000, pp. 375-388
Authors:
Bu, YX
Liu, CB
Citation: Yx. Bu et Cb. Liu, The orientation and distance-dependence analysis of the electron transfer reactivity: An electron correlation level investigation of Mn2+ (H2O)(2)/Mn3+(H2O)(2) system, J COMPUT CH, 21(15), 2000, pp. 1387-1404
Authors:
Bu, YX
Song, XY
Nie, Y
Citation: Yx. Bu et al., Ab initio prediction of Mn2+OH2/Mn3+OH2 electron transfer reactivity at electron correlation level, J MOL ST-TH, 530(3), 2000, pp. 327-341
Authors:
Liu, JY
Bu, YX
Ding, SL
Citation: Jy. Liu et al., Theoretical scheme for the determination of the electron transfer integrals for the coordination systems in solution, J MOL ST-TH, 505, 2000, pp. 103-107
Authors:
Bu, YX
Song, XY
Citation: Yx. Bu et Xy. Song, Structural analysis of the cyclic AlO2 and AlS2 systems in doublet and quartet states at density functional theory and the electron correlation levels, J CHEM PHYS, 113(10), 2000, pp. 4216-4229
Authors:
Bu, YX
Citation: Yx. Bu, The bonding character of the cyclic AlSO and GaSO species: ab initio investigations at density functional theory and the electron correlation levels, CHEM P LETT, 322(6), 2000, pp. 503-512
Authors:
Bu, YX
Song, XY
Liu, CB
Citation: Yx. Bu et al., Theoretical prediction of the structures and properties of cyclic AlS2 andGaS2 systems at density functional theory and all-electron correlation levels, CHEM P LETT, 319(5-6), 2000, pp. 725-732
Authors:
Bu, YX
Song, XY
Liu, CB
Citation: Yx. Bu et al., Theoretical study of V2+OH2/V3+OH2 electron transfer reactivity at electron correlation level, J PHYS CH A, 103(23), 1999, pp. 4485-4493
Authors:
Zhang, DJ
Li, LW
Feng, DC
Bu, YX
Liu, CB
Citation: Dj. Zhang et al., Theoretical study of the inner-sphere reorganization energy and activationenergy of self-exchange electron transfer reaction for M(H2O)(6)(2+/3+) (M=V, Cr, Mn, Fe and Co) systems, CHEM J CH U, 20(6), 1999, pp. 945-950
Authors:
Bu, YX
Sun, HT
Niu, HB
Citation: Yx. Bu et al., Electron transfer reactivity of O-2+O-2(-) system in low-spin coupling: Abinitio study at electron correlation level, J COMPUT CH, 20(10), 1999, pp. 989-998
Authors:
Bu, YX
Liu, CB
Citation: Yx. Bu et Cb. Liu, O-2+O-2(-) electron transfer reactivity in the quartet state from ab initio calculation including electron correlation, J MOL ST-TH, 490, 1999, pp. 7-20
Authors:
Bu, YX
Song, XY
Liu, CB
Citation: Yx. Bu et al., Cr2+OH2/Cr3+OH2 electron transfer reactivity: an ab initio study at UMP2/6-311+G level including all electron correlation, THEOCHEM, 489(2-3), 1999, pp. 141-149
Authors:
Bu, YX
Zhou, QZ
Zhou, D
Deng, CH
Citation: Yx. Bu et al., Ab initio investigations of nonadiabatic electron-transfer reactivity of monohydrated transition-metal-ion redox couples M2+-OH2/M3+-OH2 (M = V, Cr, Mn and Fe), THEOCHEM, 459(1-3), 1999, pp. 145-154
Authors:
Bu, YX
Zhou, D
Zhou, QZ
Deng, CH
Citation: Yx. Bu et al., Golden-rule treatment of the O-2+O-2(-) electron-transfer reaction, THEOCHEM, 459(1-3), 1999, pp. 177-186