| 1 |
TD-DFT Studies on sp- and sp(2)-Hybridized Single Vacancy-Defected [60]Fullerene: Electronic Excitation and Nonlinear Optical Properties of C59 [9-4] and C59 [8-5] Isomers
Omri N, Bu YX
Journal of Physical Chemistry A, 125(1), 106, 2021 |
| 2 |
Dynamics Insight into Isomerization and Dissociation of Hot Criegee Intermediate CH3CHOO
Wang ZP, Dyakov YA, Bu YX
Journal of Physical Chemistry A, 123(5), 1085, 2019 |
| 3 |
Mechanisms Responsible for High Energy Radiation Induced Damage to Single-Stranded DNA Modified by Radiosensitizing 5-Halogenated Deoxyuridines
Wang SS, Zhao PW, Zhang CZ, Bu YX
Journal of Physical Chemistry B, 120(10), 2649, 2016 |
| 4 |
Intriguing radical-radical interactions among double-electron oxidized adenine-thymine base pairs
Wang M, Zhao J, Zhang LB, Su XY, Su HL, Bu YX
Chemical Physics Letters, 619, 223, 2015 |
| 5 |
Efficient and Substantial DNA Lesions From Near 0 eV Electron-Induced Decay of the O-4-Hydrogenated Thymine Nucleotides: A DFT Study
Wang SS, Zhang CZ, Zhao PW, Bu YX
Journal of Physical Chemistry B, 119(44), 13971, 2015 |
| 6 |
Crucial Role of Solvent-Impacted Molecular Anionic Resonances in Controlling Protonation Modes in the Acetonitrile-Water Anionic Cluster Revealed by ab Initio Molecular Dynamics Simulations
Wang SS, Liu JX, Zhang CZ, Guo L, Bu YX
Journal of Physical Chemistry A, 118(39), 9212, 2014 |
| 7 |
Large Equatorial Ligand Effects on C-H Bond Activation by Nonheme Iron(IV)-oxo Complexes
Sun XL, Geng CY, Huo RP, Ryde U, Bu YX, Li JL
Journal of Physical Chemistry B, 118(6), 1493, 2014 |
| 8 |
Water Promoting Electron Hole Transport between Tyrosine and Cysteine in Proteins via a Special Mechanism: Double Proton Coupled Electron Transfer
Chen XH, Ma GC, Sun WC, Dai HJ, Xiao D, Zhang YF, Qin X, Liu YJ, Bu YX
Journal of the American Chemical Society, 136(12), 4515, 2014 |
| 9 |
3(10)-Helical Peptide Acting as a Dual Relay for Charge-Hopping Transfer in Proteins
Zhang M, Zhao J, Yang HF, Liu P, Bu YX
Journal of Physical Chemistry B, 117(21), 6385, 2013 |
| 10 |
Density functional theory calculations for the microsolvation of M3+-zwitterionic glycine complexes (M3+ = Al3+, Ga3+, In3+)
Xu MJ, Dou XM, Bu YX, Zhang YF
Chemical Physics Letters, 537, 101, 2012 |
