72 citations · 138 across the 5 of their papers we have counts for
5 papers
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…
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…
Ultrahigh convergent thermal conductivity of carbon nanotubes from comprehensive atomistic modeling
Giuseppe Barbalinardo, Zekun Chen, Haikuan Dong +2
Anomalous heat transport in one-dimensional nanostructures, such as nanotubes and nanowires, is a widely debated problem in condensed matter and statistical physics, with contradic…
Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids
Giuseppe Barbalinardo, Zekun Chen, Nicholas W. Lundgren +1
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and co…