Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. - Neil Qiang Su; Igor Ying Zhang; Xin Xu 004 (J. Comput. Chem., 2013)

Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. - Neil Qiang Su; Igor Ying Zhang; Xin Xu 004 (J. Comput. Chem., 2013)

Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method. - Tonghao Shen; Neil Qiang Su; Anan Wu; Xin Xu 004 (J. Comput. Chem., 2014)

Self-consistent field for fragmented quantum mechanical model of large molecular systems. - Yingdi Jin; Neil Qiang Su; Xin Xu 004; Hao Hu (J. Comput. Chem., 2016)

Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional. - Jun Chen 012; Neil Qiang Su; Xin Xu 004; Dong H. Zhang (J. Comput. Chem., 2017)