Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models. - Anan Wu; Ying Zhang 034; Xin Xu 004; Yijing Yan (J. Comput. Chem., 2007)

XO: An extended ONIOM method for accurate and efficient modeling of large systems. - Wenping Guo; Anan Wu; Igor Ying Zhang; Xin Xu 004 (J. Comput. Chem., 2012)

DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules. - Anan Wu; Xin Xu 004 (J. Comput. Chem., 2012)

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)

GT-NMR: a novel graph transformer-based approach for accurate prediction of NMR chemical shifts. - Haochen Chen; Tao Liang; Kai Tan; Anan Wu; Xin Lu (J. Cheminformatics, 2024)