41 citations · 66 across the 4 of their papers we have counts for
4 papers
ColabFit Exchange: open-access datasets for data-driven interatomic potentials
Joshua A. Vita, Eric G. Fuemmeler, Amit Gupta +5
Data-driven (DD) interatomic potentials (IPs) trained on large collections of first principles calculations are rapidly becoming essential tools in the fields of computational mate…
Inverse molecular design from first principles: tailoring organic chromophore spectra for optoelectronic applications
James David Green, Eric Gabriel Fuemmeler, Timothy J. H. Hele
The discovery of molecules with tailored optoelectronic properties such as specific frequency and intensity of absorption or emission is a major challenge in creating next-generati…
Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-Iterative Orbital Localization Scheme for the Occupied Space
Eric G. Fuemmeler, Anil Damle, Robert A. DiStasio
We extend the selected columns of the density matrix (SCDM) methodology [J. Chem. Theory Comput. 2015, 11, 1463--1469]---a non-iterative procedure for generating localized occupied…
Anticipating acene-based chromophore spectra with molecular orbital arguments
Timothy J. H. Hele, Eric G. Fuemmeler, Samuel N. Sanders +4
Recent synthetic studies on the organic molecules tetracene and pentacene have found certain dimers and oligomers to exhibit an intense absorption in the visible region of the spec…