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Npj Computational Materials|April 16, 2026
Carrier mobilities and electron-phonon interactions beyond DFTAleksandr Poliukhin, Nicola Colonna, Francesco Libbi, et al.Nano Letters|October 27, 2025
Extreme Anharmonicity and Thermal Contraction of One-Dimensional WiresChiara Cignarella, Lorenzo Bastonero, Lorenzo Monacelli, et al.Nature Communications|September 2, 2022
Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/PtJonathan Vandermause, Yu Xie, Jin Soo Lim, et al.Physical Review Letters|July 23, 2021
Spectral Denoising for Accelerated Analysis of Correlated Ionic TransportNicola Molinari, Yu Xie, Ian Leifer, et al.The Journal of Physical Chemistry Letters|February 23, 2021
Latent Representation Learning for Structural Characterization of CatalystsPrahlad K Routh, Yang Liu, Nicholas Marcella, et al.Journal of Chemical Theory and Computation|March 11, 2022
Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare EventsLixin Sun, Jonathan Vandermause, Simon Batzner, et al.Nano Letters|April 2, 2019
Quantum Enhancement of Charge Density Wave in NbS2 in the Two-Dimensional LimitRaffaello Bianco, Ion Errea, Lorenzo Monacelli, et al.Physical Review Letters|September 21, 2020
Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe_{2}Raffaello Bianco, Lorenzo Monacelli, Matteo Calandra, et al.Nano Letters|November 29, 2019
Fundamental Limits to the Electrochemical Impedance Stability of Dielectric Elastomers in BioelectronicsPaul Le Floch, Nicola Molinari, Kewang Nan, et al.Nature Communications|February 3, 2023
Learning local equivariant representations for large-scale atomistic dynamicsAlbert Musaelian, Simon Batzner, Anders Johansson, et al.Pageof 7