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Hartree-Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes
Niraj Pangeni, Chandra Shahi, John P Perdew, Vishal Subramanian, Bikash Kanungo, Vikram Gavini, Adrienn Ruzsinszky (2025). Hartree-Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes. , DOI: https://doi.org/10.26434/chemrxiv-2025-wfft9.
Preprint36 days agoHartree-Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes
Adrienn Ruzsinszky, Niraj Pangeni, Chandra Shahi, John P Perdew, Vishal Subramanian, Bikash Kanungo, Vikram Gavini (2025). Hartree-Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes. , DOI: https://doi.org/10.26434/chemrxiv-2025-wfft9-v2.
Article36 days agoSymmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer
John P Perdew, Shah Tanvir ur Rahman Chowdhury, Chandra Shahi, Aaron D. Kaplan, Duo Song, Eric J. Bylaska (2022). Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer. , 127(1), DOI: https://doi.org/10.1021/acs.jpca.2c07590.
Article35 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.
Article35 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.
Article35 days ago