Li Q-J, Küçükbenli E, Lam S, Khaykovich B, Kaxiras E, Li J. Development of robust neural-network interatomic potential for molten salt. Cell Reports Physical Science. 2021;2 (3).

Shaidu Y, Küçükbenli E, Lot R, Pellegrini F, Kaxiras E, de Gironcoli S. A systematic approach to generating accurate neural network potentials: The case of carbon. npj Computational Materials. 2021;7 (1) :52.

Halbertal D, Finney NR, Sunku SS, Kerelsky A, Rubio-Verdú C, Shabani S, Xian L, Carr S, Chen S, Zhang C, et al. Moiré metrology of energy landscapes in van der Waals heterostructures. Nature communications. 2021;12 (1) :1–8.

Hesp NCH, Torre I, Rodan-Legrain D, Novelli P, Cao Y, Carr S, Fang S, Stepanov P, Barcons-Ruiz D, Herzig Sheinfux H, et al. Observation of interband collective excitations in twisted bilayer graphene. Nature Physics. 2021;17 (10) :1162–1168.

Tang H, Carr S, Kaxiras E. Geometric origins of topological insulation in twisted layered semiconductors. Physical Review B. 2021;104 (15) :155415.

Zhang X, Tsai K-T, Zhu Z, Ren W, Luo Y, Carr S, Luskin M, Kaxiras E, Wang K. Correlated insulating states and transport signature of superconductivity in twisted trilayer graphene superlattices. Physical Review Letters. 2021;127 (16) :166802.

Devarakonda A, Suzuki T, Fang S, Zhu J, Graf D, Kriener M, Fu L, Kaxiras E, Checkelsky JG. Signatures of bosonic Landau levels in a finite-momentum superconductor. Nature. 2021;599 (7883) :51–56.

Defo RK, Zhang X, Richardson SL, Kaxiras E. Theoretical investigation of charge transfer between the NV- center in diamond and substitutional N and P. Journal of Applied Physics. 2021;130 (15) :155102.

Pizzochero M, Tepliakov NV, Mostofi AA, Kaxiras E. Electrically Induced Dirac Fermions in Graphene Nanoribbons. Nano Letters. 2021;21 (21) :9332–9338.

Ledwith PJ, Khalaf E, Zhu Z, Carr S, Kaxiras E, Vishwanath A. TB or not TB? Contrasting properties of twisted bilayer graphene and the alternating twist n-layer structures (n= 3, 4, 5, ..). arXiv preprint: 2111.11060. 2021.

Chaves AS, Larson DT, Kaxiras E, Antonelli A. Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe. Physical Review B. 2021;104 (11) :115204.

Zhang K, Guo Y, Larson DT, Zhu Z, Fang S, Kaxiras E, Kong J, Huang S. Spectroscopic Signatures of Interlayer Coupling in Janus MoSSe/MoS₂ Heterostructures. ACS nano. 2021;15 (9) :14394–14403.