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Kundu, S and Amit, T and Krishnamurthy, HR and Jain, M and Refaely-Abramson, S (2023) Exciton fine structure in twisted transition metal dichalcogenide heterostructures. In: npj Computational Materials, 9 (1).
Kabiraj, A and Mahapatra, S (2023) Realizing unipolar and bipolar intrinsic skyrmions in MXenes from high-fidelity first-principles calculations. In: npj Computational Materials, 9 (1).
Devi, R and Singh, B and Canepa, P and Sai Gautam, G (2022) Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials. In: npj Computational Materials, 8 (1).
Guha, S and Kabiraj, A and Mahapatra, S (2022) High-throughput design of functional-engineered MXene transistors with low-resistive contacts. In: npj Computational Materials, 8 (1).
Kumar, R and Singh, AK (2021) Chemical hardness-driven interpretable machine learning approach for rapid search of photocatalysts. In: npj Computational Materials, 7 (1).
Fava, M and Protik, NH and Li, C and Ravichandran, NK and Carrete, J and van Roekeghem, A and Madsen, GKH and Mingo, N and Broido, D (2021) How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study. In: npj Computational Materials, 7 (1).
Lin, C-C and Motamarri, P and Gavini, V (2021) Tensor-structured algorithm for reduced-order scaling large-scale Kohn�Sham density functional theory calculations. In: npj Computational Materials, 7 (1).
Kabiraj, A and Kumar, M and Mahapatra, S (2020) High-throughput discovery of high Curie point two-dimensional ferromagnetic materials. In: npj Computational Materials, 6 (1).
