18.8k citations · 25.1k across the 56 of their papers we have counts for
57 papers
Band Tail States: Speed Bump or End of the Road for Two-Dimensional Semiconductors?
Zherui Han, Robert K. A. Bennett, Davide Donadio +7
We propose that the path to realizing the full potential of two-dimensional (2D) electronics lies in understanding and mastering their energy band tail states (BTS). Unlike silicon…
kALDo 2.0: Scalable Thermal Transport from First Principles and Machine Learning Potentials
Giuseppe Barbalinardo, Zekun Chen, Dylan Folkner +5
We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned intera…
Non-Fourier heat transport in nanosystems
Giuliano Benenti, Davide Donadio, Stefano Lepri +1
Energy transfer in small nanosized systems can be very different from that in their macroscopic counterparts due to reduced dimensionality, interaction with surfaces, disorder, and…
Effect of Sodium Chloride Adsorption on the Surface Premelting of Ice
Margaret L. Berrens, Fernanda C. Bononi, Davide Donadio
We characterise the structural properties of the quasi-liquid layer (QLL) at two low-index ice surfaces in the presence of sodium chloride (NaCl) ions by molecular dynamic…
UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning
Zekun Chen, Fernanda C. Bononi, Charles A. Sievers +2
Predicting UV-visible absorption spectra is essential to understanding photochemical processes and designing energy materials. Quantum chemical methods can deliver accurate calcula…
Phonon dynamics and thermal conductivity of PtSe2 thin films: Impact of crystallinity and film thickness on heat dissipation
Alexandros El Sachat, Peng Xiao, Davide Donadio +11
We present a comparative investigation of the influence of crystallinity and film thickness on the acoustic and thermal properties of 2D layered PtSe2 thin films of varying thickne…