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Igor Ying Zhang - Publications

Affiliations: 
Fudan university, Shanghai, Shanghai Shi, China 
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22 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Bi S, Carbogno C, Zhang IY, Scheffler M. Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. The Journal of Chemical Physics. 160. PMID 38235799 DOI: 10.1063/5.0178075  0.318
2023 Bi S, Wang S, Zhang IY, Xu X. Improving XYG3-type doubly hybrid approximation using self-interaction corrected SCAN density and orbitals via the PZ-SIC framework: The xDH@SCAN(SIC) approach. The Journal of Chemical Physics. 159. PMID 38099549 DOI: 10.1063/5.0174040  0.427
2021 Wang Y, Li Y, Chen J, Zhang IY, Xu X. 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. PMID 34467317 DOI: 10.1021/jacsau.1c00011  0.454
2021 Zhang IY, Xu X. Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP Model. The Journal of Physical Chemistry Letters. 2638-2644. PMID 33689361 DOI: 10.1021/acs.jpclett.1c00360  0.427
2020 Duan S, Zhang IY, Xie Z, Xu X. Identification of Water Hexamer on Cu(111) Surfaces. Journal of the American Chemical Society. PMID 32227941 DOI: 10.1021/jacs.0c01549  0.542
2019 Zhang IY, Xu X. Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation. The Journal of Physical Chemistry Letters. PMID 31046289 DOI: 10.1021/acs.jpclett.9b00946  0.378
2018 Zhang IY, Wu J, Xu X. Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals. Journal of Computational Chemistry. PMID 30379331 DOI: 10.1002/jcc.25726  0.444
2018 Chen ZN, Fu G, Zhang IY, Xu X. Understanding the Nonplanarity in Aromatic Metallabenzenes: A σ-Control Mechanism. Inorganic Chemistry. PMID 30024149 DOI: 10.1021/acs.inorgchem.8b01213  0.361
2016 Zhang IY, Rinke P, Perdew JP, Scheffler M. Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Physical Review Letters. 117: 133002. PMID 27715089 DOI: 10.1103/Physrevlett.117.133002  0.36
2013 Zhang IY, Xu X. Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional. The Journal of Physical Chemistry Letters. 4: 1669-75. PMID 26282977 DOI: 10.1021/jz400695u  0.411
2013 Su NQ, Zhang IY, Xu X. Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. Journal of Computational Chemistry. 34: 1759-74. PMID 23681975 DOI: 10.1002/jcc.23312  0.609
2013 Rao L, Zhang IY, Guo W, Feng L, Meggers E, Xu X. Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: development and application on kinase inhibitors. Journal of Computational Chemistry. 34: 1636-46. PMID 23681957 DOI: 10.1002/jcc.23303  0.363
2012 Guo W, Wu A, Zhang IY, Xu X. XO: an extended ONIOM method for accurate and efficient modeling of large systems. Journal of Computational Chemistry. 33: 2142-60. PMID 22764057 DOI: 10.1002/jcc.23051  0.338
2012 Zhang IY, Xu X. XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures. Physical Chemistry Chemical Physics : Pccp. 14: 12554-70. PMID 22678131 DOI: 10.1039/c2cp40904f  0.367
2012 Zhang IY, Su NQ, Brémond ÉA, Adamo C, Xu X. Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0. The Journal of Chemical Physics. 136: 174103. PMID 22583206 DOI: 10.1063/1.3703893  0.603
2011 Zhang IY, Xu X, Jung Y, Goddard WA. A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz. Proceedings of the National Academy of Sciences of the United States of America. 108: 19896-900. PMID 22114187 DOI: 10.1073/Pnas.1115123108  0.439
2011 Liu G, Wu J, Zhang IY, Chen ZN, Li YW, Xu X. Theoretical studies on thermochemistry for conversion of 5-chloromethylfurfural into valuable chemicals. The Journal of Physical Chemistry. A. 115: 13628-41. PMID 22004121 DOI: 10.1021/jp207641g  0.383
2011 Zhang IY, Wu J, Luo Y, Xu X. Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional. Journal of Computational Chemistry. 32: 1824-38. PMID 21455960 DOI: 10.1002/Jcc.21764  0.421
2011 Zhang IY, Luo Y, Xu X. Basis set dependence of the doubly hybrid XYG3 functional. The Journal of Chemical Physics. 133: 104105. PMID 20849162 DOI: 10.1063/1.3488649  0.356
2010 Zhang IY, Wu J, Luo Y, Xu X. Trends in R-X Bond Dissociation Energies (R(•) = Me, Et, i-Pr, t-Bu, X(•) = H, Me, Cl, OH). Journal of Chemical Theory and Computation. 6: 1462-9. PMID 26615683 DOI: 10.1021/Ct100010D  0.306
2010 Zhang IY, Luo Y, Xu X. XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method. The Journal of Chemical Physics. 132: 194105. PMID 20499949 DOI: 10.1063/1.3424845  0.391
2010 Zhang IY, Wu J, Xu X. Extending the reliability and applicability of B3LYP. Chemical Communications (Cambridge, England). 46: 3057-70. PMID 20372746 DOI: 10.1039/c000677g  0.415
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