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)

Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants. - Ying Zhang 034; Xin Xu 004; Yijing Yan (J. Comput. Chem., 2008)

Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional. - Igor Ying Zhang; Jianming Wu; Yi Luo 003; Xin Xu 004 (J. Comput. Chem., 2011)

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)

Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors. - Li Rao 001; Igor Ying Zhang; Wenping Guo; Li Feng; Eric Meggers; Xin Xu 004 (J. Comput. Chem., 2013)

Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of förster theory. - Yanliang Ren; Bo Chi; Osama Melhem; Ke Wei; Lingling Feng; Yongjian Li; Xinya Han; Ding Li 003; Ying Zhang 034; Jian Wan 004; Xin Xu 004; Minghui Yang (J. Comput. Chem., 2013)

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)

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals. - Igor Ying Zhang; Jianming Wu; Xin Xu 004 (J. Comput. Chem., 2019)

How accurate can Kohn-Sham density functional be for both main-group and transition metal reactions. - Yizhen Wang; Igor Ying Zhang; Xin Xu 004 (J. Comput. Chem., 2024)