Yuncai Mei

Duke University — United States

Physics and Astronomy · Physical Sciences

7h-index158citations12works2.52yr avg
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Research Topics

Advanced Chemical Physics Studies(9), Machine Learning in Materials Science(8), Spectroscopy and Quantum Chemical Studies(3), CO2 Reduction Techniques and Catalysts(2), Electron and X-Ray Spectroscopy Techniques(2)

Publications12 total

Accurate Prediction of Core-Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
The Journal of Physical Chemistry Letters·2025· 5 cited
Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
arXiv (Cornell University)·2024Open Access
LibSC: Library for Scaling Correction Methods in Density Functional Theory
Journal of Chemical Theory and Computation·2022· 10 citedOpen Access
LibSC: Library for Scaling Correction Methods in Density Functional Theory
arXiv (Cornell University)·2021· 1 citedOpen Access
Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory
The Journal of Physical Chemistry Letters·2021· 15 citedOpen Access
The Exact Second Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory
arXiv (Cornell University)·2021· 1 citedOpen Access
Describing polymer polarizability with localized orbital scaling correction in density functional theory
The Journal of Chemical Physics·2021· 21 citedOpen Access
Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory
The Journal of Physical Chemistry Letters·2020· 29 citedOpen Access
Self-consistent calculation of localized orbital scaling correction for correct electron densities and energy level alignment in density functional theory
arXiv (Cornell University)·2020Open Access
Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections
The Journal of Physical Chemistry B·2020· 8 citedOpen Access
Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory
The Journal of Physical Chemistry Letters·2019· 32 citedOpen Access
Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations
The Journal of Physical Chemistry A·2018· 36 citedOpen Access

Frequent Co-authors

Weitao Yang(12), Zehua Chen(8), Neil Qiang Su(4), Jincheng Yu(3), Chen Li(1), Nathan Yang(1), Ye Jin(1), Xuyan Ru(1), David N. Beratan(1), Peng Zhang(1), Yichen Fan(1), Jincheng Yu(1)