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Nature Communications|January 2, 2025
A cross-entropy corrected hybrid multiconfiguration pair-density functional theory for complex molecular systemsRulin Feng, Igor Ying Zhang, Xin XuThe Journal of Physical Chemistry Letters|March 5, 2026
Reassessing DFT Rankings for Ambimodal Cycloadditions: The Impact of Accurate CCSD(T) Benchmarks and New Doubly-Hybrid FunctionalsRuiqi Cong, Rulin Feng, Igor Ying Zhang, et al.The Journal of Physical Chemistry Letters|March 10, 2021
Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP ModelIgor Ying Zhang, Xin XuThe Journal of Physical Chemistry Letters|August 19, 2015
Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density FunctionalIgor Ying Zhang, Xin XuPhysical Chemistry Chemical Physics : PCCP|June 9, 2012
XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structuresIgor Ying Zhang, Xin XuThe Journal of Physical Chemistry Letters|May 4, 2019
Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection ApproximationIgor Ying Zhang, Xin XuChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 15, 2012
Gas-phase thermodynamics as a validation of computational catalysis on surfaces: a case study of Fischer-Tropsch synthesisIgor Ying Zhang, Xin XuChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|July 30, 2010
The X1s method for accurate bond dissociation energiesJianming Wu, Igor Ying Zhang, Xin XuThe Journal of Chemical Physics|May 27, 2010
XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation methodIgor Ying Zhang, Yi Luo, Xin XuChemical Communications (Cambridge, England)|April 8, 2010
Extending the reliability and applicability of B3LYPIgor Ying Zhang, Jianming Wu, Xin XuPageof 522