Strong electron hole interactions in Si nanowire after light absorption and electronic excitation Excitons in Si Nanowire Strong dimensionality and anisotropy dependence of exciton lifetime in phosphorene Exciton Recombination Lifetime Understanding charge transfer at the photoanode/catalyst interface at the presence of liquid water for solar water splitting cells Optimizing the Photoanode/Catalyst Interface  Electron and proton transfer at the catalyst IrO2 surface interfaced with liquid water to generate O2 Catalyst Surface Response in Water Slide Slide

What We Do

We develop and employ theoretical and computational methods including Density Functional Theory, Many-Body Perturbation Theory and quantum dynamics for open systems, to understand and predict realistic 

complex materials’ properties including optical, spin and electron transport and catalytic properties at the atomistic levels, for energy conversion and quantum information applications. 

Learn About Our Focus

Our Research

Current research topic: a) electronic excitation and spin dynamics including many body interactions; b) polaronic conduction in complex oxides; c) catalytic reactions at solid/liquid interfaces. 

Resource Our Publications

Publications

Resource our publications and documentation. Publications are presented in chronological order to view the evolution of our research and theoretical developments.

Educational Materials and Assets

Teaching Resources

Teaching materials and guidelines for students and interested parties. Various lessons plans and educational resources. Additional support for ongoing classes will be posted here.

19
Apr

Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride

Congratulations to Tyler Smart, Kejun Li, Junqing Xu, and Prof. Ping for their work on “Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride”, published in npj Computational Materials! Link to the published article will be available when it is online. Link to the preprint can be found here. Abstract: Despite the...
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05
Feb

ACS OpenEye Outstanding Junior Faculty Award

Congratulations to Prof. Ping for receiving the highly competitive ACS OpenEye Outstanding Junior Faculty Award for Spring 2021! This Award is designed to assist new faculty members in gaining visibility within the COMP community by highlighting and supporting outstanding tenure-track junior faculty members as they present their work in the COMP division at the Spring...
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26
Jan

Designing Materials from First Principles with Yuan Ping

Prof. Ping has received recognition for her achievements by the Center for Functional Nanomaterials at Brookhaven National Laboratory where they featured her in their recent interview with a CFN user. The interview covers everything from her first-principles methodological developments in computing spin relaxation times to long-term goals for herself and her group. It’s a great...
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11
Nov

Substrate screening approach for quasiparticle energies of two-dimensional interfaces with lattice mismatch

Congratulations to Chunhao Guo, Junqing Xu, Prof. Rocca and Prof. Ping for their work on “Substrate screening approach for quasiparticle energies of two-dimensional interfaces with lattice mismatch”, published on Physical Review B! Link to the published article can be found here. Link to the preprint can be found here. This work was also selected as...
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The Ping Group Team Bio’s

Learn About Our Team