699 citations · 783 across the 6 of their papers we have counts for
6 papers
Ionization Potentials of First-Row Transition Metal Aqua Ions
Daniel Mejia-Rodriguez, Alexander A. Kunitsa, Edoardo Aprà +1
We report computations of the vertical ionization potentials within the approximation of the near-complete series of first-row transition metal (V-Cu) aqua ions in their most…
On the basis set selection for molecular core-level calculations
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà +1
The approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, core-level binding…
Scalable Molecular GW Calculations: Valence and Core Spectra
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà +1
We present a scalable implementation of the approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementati…
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…