Book: Igor Ying Zhang, and Xin Xu*, A new generation density functional towards chemical accuracy for chemistry of main group elements, Springer, 2014.

Z. Chen, T. Shen, Y. Wang, and  I. Y. Zhang*, Accurate Description of Catalytic Selectivity: Challenges and Opportunities for the Development of Density Functional Approximations, CCS Chemistry, 3, 136-143 (2021).

I. Y. Zhang*, and Xin Xu*, Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP Model,  J. Phys. Chem. Lett., 12, 2638-2644 (2021).

Y. Wang, Y. Li, J. Chen, I. Y. Zhang*, and Xin Xu*, Doubly Hybrid Functionals Close to Chemical Accuracy for Both Finite and Extended Systems: Implementation and Test of XYG3 and XYGJ-OS,  JACS Au., 1, 543-549 (2021).

 I. Y. Zhang*, and Xin Xu*, On the Top Rung of Jacob's Ladder of Density Functional Theory: Toward Resolving the Dilemma of SIE and NCE  WIREs Computational Molecular Science, 11, e1490 (2021).

Y. Gao*, G. Yin*, I. Y. Zhang*, Y. Tong* et. al., Polyvinylpyrrolidone-Coordinated Single-Site Platinum Catalyst Exhibits High Activity for Hydrogen Evolution Reaction,  Angwe. Chem. Int. Ed., 59, 15902-15907 (2020).

I. Y. Zhang, and Xin Xu*, Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation, J. Phys. Chem. Lett. 10, 2617-2623 (2019).

T. Shen, Z. Zhu, I. Y. Zhang*, and M. Scheffler, Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular Systems, J. Chem. Theory Comput. 15, 4721-4734 (2019).

I. Y. Zhang*, P. Rinke, J. P. Perdew, and M. Scheffler, Towards efficient orbital-dependent density functionals for weak and strong correlation, Phys. Rew. Lett., 117, 133002 (2016).

I. Y. Zhang*, P. Rinke, and M. Scheffler, Wave-function inspired density functional applied to the H2/H2+ challenge, New J. Phys. 18, 073026 (2016).

A. Ihrig*, J. Wieferink, I. Y. Zhang*, M. Ropo, X. Ren, P. Rinke, M. Scheffler, and V. Blum*, Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory, New J. Phys., 17, 093020 (2015).

I. Y. Zhang*, X. Ren, P. Rinke, V. Blum, and M. Scheffler, Numeric Atom-Centered-Orbital Basis Sets with Valence-Correlation Consistency from H to Ar. New J. Phys.  15, 123033 (2013).

I. Y. Zhang, and X. Xu*, Long range corrected doubly hybrid density functional approximation to approach uniform accuracy for complex molecular systems, J. Phys. Chem. Lett. 4, 1669 (2013).

I. Y. Zhang, and X. Xu*, Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer–Tropsch Synthesis, ChemPhysChem 13, 1486. (2012, VIP).

I. Y. Zhang, X. Xu*, Y. Jung*, and W. A. Goddard III*, A fast doubly hybrid density functional method close to chemical accuracy: XYGJ-OS, Proc. Nat. Acad. Sci, USA, 108, 19896 (2011).

I. Y. Zhang, and Xin Xu*, Doubly hybrid density functional for accurate description of nonbond interactions, thermochemistry, and thermochemical kinetics, Int. Rev. Phys. Chem., 30(1)(2011)115-160 (2011, invited contribution).

I. Y. Zhang, J. Wu, and X. Xu*, Extending the reliability and applicability of B3LYP, Chem. Comm. 46, 3057 (2010, Feature article).

Y. Zhang, X. Xu*, and W. A. Goddard III*, Doubly Hybrid Density Functional for Accurate Descriptions of Nonbond Interactions, Thermochemistry, and Thermochemical Kinetics, Proc. Nat. Acad. Sci, USA, 106, 4963 (2009).

Y. Zhang, A. Wu, X. Xu, and Y. Yan, OPBE: A promising density functional for the calculation of nuclear shielding constants, Chem. Phys. Letters, 421, 383 (2006).