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)

Theoretical and experimental study on the molecular recognition of adrenaline by supramolecular complexation with crown ethers. - Tao Liu; Lingli Han; Zhangyu Yu; Dongju Zhang; Chengbu Liu (Comput. Biol. Medicine, 2012)

Understanding the mechanism of cellulose dissolution in 1-butyl-3-methylimidazolium chloride ionic liquid via quantum chemistry calculations and molecular dynamics simulations. - Hao Xu; Wenxiao Pan; Ruoxi Wang; Dongju Zhang; Chengbu Liu (J. Comput. Aided Mol. Des., 2012)

A polarizable ellipsoidal force field for halogen bonds. - Likai Du; Jun Gao; Fuzhen Bi; Lili Wang; Chengbu Liu (J. Comput. Chem., 2013)

Application of polarizable ellipsoidal force field model to pnicogen bonds. - Fang Liu; Likai Du; Jun Gao; Lili Wang; Bo Song; Chengbu Liu (J. Comput. Chem., 2015)