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Evaluation of Foundational Machine Learned Interatomic Potentials for Migration Barrier Predictions
Achinthya Krishna Bheemaguli, Penghao Xiao, Gopalakrishnan Sai Gautam
Fast, and accurate prediction of ionic migration barriers () is crucial for designing next-generation battery materials that combine high energy density with facile ion transp…
First-principles investigation of Sr-Ce-M-O perovskites for solar thermochemical water splitting
Sachin Kumar, Pritam Ghosh, Gopalakrishnan Sai Gautam
Using density functional theory based calculations, we systematically examine the utility of Sr-M-O and Sr-Ce-M-O perovskites for solar thermochemical water splitting, a promising…
Ab-initio investigation of transition metal dichalcogenides for the hydrogenation of carbon dioxide to methanol
Avaneesh Balasubramanian, Pawan Kumar Jha, Kaustubh Kaluskar +2
We computationally investigate the catalytic potential of MoSe, WS, and WSe nanoribbons and nanosheets for the partial hydrogenation of CO to methanol by comparing…