1 citations · 1 across the 4 of their papers we have counts for
4 papers
Machine Learning Accelerates Raman Computations from Molecular Dynamics for Materials Science
David A. Egger, Manuel Grumet, Tomáš Bučko
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of R…
Analysis of real-space transport channels for electrons and holes in halide perovskites
Frederik Vonhoff, Maximilian J. Schilcher, David R. Reichman +1
Predicting and explaining charge carrier transport in halide perovskites is a formidable challenge because of the unusual vibrational and electron-phonon coupling properties of the…
The Effect of Overdamped Phonons on the Fundamental Band Gap of Perovskites
Xiangzhou Zhu, David A. Egger
Anharmonic atomic motions can strongly influence the optoelectronic properties of materials but how these effects are connected to the underlying phonon band structure is not under…
Accurate Description of Ion Migration in Solid-State Ion Conductors from Machine-Learning Molecular Dynamics
Takeru Miyagawa, Namita Krishnan, Manuel Grumet +3
Solid-state ion conductors (SSICs) have emerged as a promising material class for electrochemical storage devices and novel compounds of this kind are continuously being discovered…