699 citations · 699 across the 2 of their papers we have counts for
3 papers
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics
Edoardo Aprà, Ashish Bhattarai, Eric Baxter +3
We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate…
A new class of organic molecular magnets
William A. Shelton, Edoardo Apra, Bobby G. Sumpter +4
Using detailed first principles calculations, we have found a new class of stable organic molecular magnets based on zwitterionic molecules possessing donor, bridge, and accept…