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The last 5 uploaded publications
Comparing Meta-GGAs, +U Corrections, and Hybrid Functionals for Polaronic Point Defects in Layered MnO$_2$, NiO$_2$, and KCoO$_2$
Raj K. Sah, Michael J. Zdilla, Eric Borguet, John P Perdew (2024). Comparing Meta-GGAs, +U Corrections, and Hybrid Functionals for Polaronic Point Defects in Layered MnO$_2$, NiO$_2$, and KCoO$_2$. , DOI: https://doi.org/10.48550/arxiv.2404.14317.
Preprint31 days agoEffect of strain on the band gap of monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>MoS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>
Raj K. Sah, Hong Tang, Chandra Shahi, Adrienn Ruzsinszky, John P Perdew (2024). Effect of strain on the band gap of monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>MoS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>. , 110(14), DOI: https://doi.org/10.1103/physrevb.110.144109.
Article31 days agoHow Does HF-DFT Achieve Chemical Accuracy for Water Clusters?
Aaron D. Kaplan, Chandra Shahi, Raj K. Sah, Pradeep Bhetwal, Bikash Kanungo, Vikram Gavini, John P Perdew (2024). How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?. , 20(13), DOI: https://doi.org/10.1021/acs.jctc.4c00560.
Article31 days agoHow does HF-DFT achieve chemical accuracy for water clusters?
Aaron D. Kaplan, Chandra Shahi, Raj K. Sah, Pradeep Bhetwal, Bikash Kanungo, Vikram Gavini, John P Perdew (2024). How does HF-DFT achieve chemical accuracy for water clusters?. , DOI: https://doi.org/10.26434/chemrxiv-2024-s1whk.
Preprint31 days agoEffect of Strain on the Band Gap of Monolayer MoS$_2$
Raj K. Sah, Hong Tang, Chandra Shahi, Adrienn Ruzsinszky, John P Perdew (2024). Effect of Strain on the Band Gap of Monolayer MoS$_2$. , DOI: https://doi.org/10.48550/arxiv.2406.06020.
Preprint31 days ago