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List of works by Igor Ying Zhang

Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional

scientific article published on 31 March 2011

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals

scientific article published on 31 October 2018

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Basis set dependence of the doubly hybrid XYG3 functional

scientific article published on 01 September 2010

Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0

scientific article published on 01 May 2012

Experimentally quantifying anion polarizability at the air/water interface.

scientific article published on 3 April 2018

Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP Model

scientific article published in 2021

Extending the reliability and applicability of B3LYP

scientific article published on 01 May 2010

Gas-phase thermodynamics as a validation of computational catalysis on surfaces: a case study of Fischer-Tropsch synthesis.

scientific article published on 13 March 2012

Geometric dependence of the B3LYP-predicted magnetic shieldings and chemical shifts.

scientific article published on 14 August 2007

Identification of Water Hexamer on Cu(111) Surfaces

scientific article published on 06 April 2020

Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular Systems

scientific article published on 13 August 2019

Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional.

scientific article published on 2 May 2013

Resolving the chemical identity of H2SO4 derived anions on Pt(111) electrodes: they're sulfate

scientific article published on 21 August 2019

Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation

scientific article published on 08 May 2019

Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants.

scientific article published in August 2008

Theoretical studies on thermochemistry for conversion of 5-chloromethylfurfural into valuable chemicals.

scientific article

Trends in R-X Bond Dissociation Energies (R(•) = Me, Et, i-Pr, t-Bu, X(•) = H, Me, Cl, OH)

scientific article published on 01 May 2010

Understanding band gaps of solids in generalized Kohn-Sham theory

scientific article published on 6 March 2017

Understanding the Nonplanarity in Aromatic Metallabenzenes: A σ-Control Mechanism

scientific article published on 19 July 2018

XO: an extended ONIOM method for accurate and efficient modeling of large systems

scientific article published on 05 July 2012

XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures.

scientific article

XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method

scientific article published on 01 May 2010

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