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update research
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ShuaishuaiYuan committed Jun 20, 2024
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Expand Up @@ -20,15 +20,6 @@ classical molecular dynamics study of F+‐centers in NaCl. [Phys. Rev. Mater. 6

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## Computational Energy Materials

*Related Publications:*
- J. Shirani, H.D. Pham, S. Yuan, A. B. Tchagang, J. J. Valdés, and K. H. Bevan. Machine Learning Based Electronic Structure Predictors in Single‐Atom Alloys: A Model Study of CO Kink‐Site Adsorption across Transition Metal Substrates. [The Journal of Physical Chemistry C (2023)](https://doi.org/10.1021/acs.jpcc.3c02705)
- Y. W. Foong, J. Shirani, S. Yuan, C. A. Howard, K. H. Bevan. Towards a Pseudocapacitive Battery: Benchmarking the Capabilities of Quantized Capacitance for Energy Storage. [PRX Energy 1.1 (2022): 013007.](https://doi.org/10.1103/PRXEnergy.1.013007)
- A. Iqbal, S. Yuan, Z. Wang, and K. H. Bevan. The impact of bulk trapping phenomena on the maximum attainable photovoltage of semiconductor‐liquid interfaces. [The Journal of Physical Chemistry C 122.42 (2018): 23878‐23889.](https://doi.org/10.1021/acs.jpcc.8b06854)

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## Defects in Semiconductors | Quantum Defects

*Related Publications:*
Expand All @@ -40,6 +31,16 @@ migration at the nanoscale in inorganic perovskites. [Nano Letters 20.10 (2020):

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## Computational Energy Materials

*Related Publications:*
- J. Shirani, H.D. Pham, S. Yuan, A. B. Tchagang, J. J. Valdés, and K. H. Bevan. Machine Learning Based Electronic Structure Predictors in Single‐Atom Alloys: A Model Study of CO Kink‐Site Adsorption across Transition Metal Substrates. [The Journal of Physical Chemistry C (2023)](https://doi.org/10.1021/acs.jpcc.3c02705)
- Y. W. Foong, J. Shirani, S. Yuan, C. A. Howard, K. H. Bevan. Towards a Pseudocapacitive Battery: Benchmarking the Capabilities of Quantized Capacitance for Energy Storage. [PRX Energy 1.1 (2022): 013007.](https://doi.org/10.1103/PRXEnergy.1.013007)
- A. Iqbal, S. Yuan, Z. Wang, and K. H. Bevan. The impact of bulk trapping phenomena on the maximum attainable photovoltage of semiconductor‐liquid interfaces. [The Journal of Physical Chemistry C 122.42 (2018): 23878‐23889.](https://doi.org/10.1021/acs.jpcc.8b06854)

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## My long-term goals

* Extend simulations with first-principles accuracy to the device level at large scale and to include many-body effects at small scale.
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