24 citations · 31 across the 2 of their papers we have counts for
3 papers
Hamiltonian learning reveals optoelectronic mechanisms across thermodynamic state space in soft semiconductors
Frederik Vonhoff, Jesper R. Pedersen, Frederico P. Delgado +5
Predicting optoelectronic response across thermodynamic state space requires coupling finite-temperature nuclear dynamics to electronic structure at scales where direct first-princ…
Analytic elastic constants in molecular calculations: Finite strain, non-affine displacements, and many-body interatomic potentials
Jan Grießer, Lucas Frérot, Jonas A. Oldenstaedt +2
Elastic constants are among the most fundamental and important properties of solid materials, which is why they are routinely characterized in both experiments and simulations. Whi…
Ligand additivity relationships enable efficient exploration of transition metal chemical space
Naveen Arunachalam, Stefan Gugler, Michael G. Taylor +7
To accelerate exploration of chemical space, it is necessary to identify the compounds that will provide the most additional information or value. A large-scale analysis of mononuc…