Electron transfer reactivity of O2+O2- system in low-spin coupling: Ab Initio study at electron correlation level. - Yuxiang Bu; Haitao Sun; Hongbo Niu (J. Comput. Chem., 1999)

The orientation and distance-dependence analysis of the electron transfer reactivity: An electron correlation level investigation of Mn2+(H2O)2/Mn3+(H2O)2 system. - Yuxiang Bu; Chengbu Liu (J. Comput. Chem., 2000)

Double proton transfer and one-electron oxidation behavior in double H-bonded glycinamide-glycine complex in the gas phase. - Ping Li; Yuxiang Bu (J. Comput. Chem., 2005)

Effect of metal ions on radical type and proton-coupled electron transfer channel: sigma-Radical vs pi-radical and sigma-channel vs pi-channel in the imide units. - Xiaohua Chen; Dianxiang Xing; Liang Zhang; Robert I. Cukier; Yuxiang Bu (J. Comput. Chem., 2009)

Molecular dynamics simulation exploration of cooperative migration mechanism of calcium ions in sarcoplasmic reticulum Ca2+-ATPase. - Yongqi Huang; Huifang Li; Yuxiang Bu (J. Comput. Chem., 2009)

Conformational transition pathway in the allosteric process of calcium-induced recoverin: Molecular dynamics simulations. - Ji-Lai Li; Cai-Yun Geng; Yuxiang Bu; Xu-Ri Huang; Chia-Chung Sun (J. Comput. Chem., 2009)

Redox-induced configuration conversion for thioacetamide dimer can function as a molecular switch. - Haiying Liu; Xiaohua Chen; Yuxiang Bu (J. Comput. Chem., 2010)

Absorption and fluorescence emission spectroscopic characters of naphtho-homologated yy-DNA bases and effect of methanol solution and base pairing. - Laibin Zhang; Huifang Li; Ji-Lai Li; Xiaohua Chen; Yuxiang Bu (J. Comput. Chem., 2010)

Internucleotide J-couplings and chemical shifts of the N—H···N hydrogen-bonds in the radiation-damaged guanine-cytosine base pairs. - Huifang Li; Laibin Zhang; Li Han; Wenming Sun; Yuxiang Bu (J. Comput. Chem., 2011)

Interaction and protection mechanism between li@C60 and nucleic acid bases (NABs): Performance of PM6-DH2 on noncovalent interaction of NABs-Li@C60. - Wenming Sun; Yuxiang Bu; Yixuan Wang (J. Comput. Chem., 2012)

Multi-zinc-expanded graphene patches: Tetraradical versus diradical character. - Hongfang Yang; Qisheng Song; Xinyu Song; Yuxiang Bu (J. Comput. Chem., 2012)

Azobenzene-bridged diradical janus nucleobases with photo-converted magnetic properties between antiferromagnetic and ferromagnetic couplings. - Peiwen Zhao; Yuxiang Bu (J. Comput. Chem., 2018)

An Automatic System for Real-Time Identifying Atrial Fibrillation by Using a Lightweight Convolutional Neural Network. - Dakun Lai; Xinshu Zhang; Yuxiang Bu; Ye Su; Chang-Sheng Ma (IEEE Access, 2019)

Dynamic relaying properties of a β-turn peptide in long-range electron transfer. - Xiufang Song; Fengying Zhang; Yuxiang Bu (J. Comput. Chem., 2019)

A Neural-Network Model for Deriving Analogous Three-vector ECGs of S-ICD from Standard Nine-lead ECGs. - Xiaobiao Fan; Yuxiang Bu; Dakun Lai (IPMV, 2020)

Non-Standardized Patch-Based ECG Lead Together With Deep Learning Based Algorithm for Automatic Screening of Atrial Fibrillation. - Dakun Lai; Yuxiang Bu; Ye Su; Xinshu Zhang; Chang-Sheng Ma (IEEE J. Biomed. Health Informatics, 2020)