D. Mejía-Rodríguez

activity

20172026

most citedNWChem: Past, Present, and Future

699 citations · 1.2k across the 15 of their papers we have counts for

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Showing 2023Show all

2 papers · 1 filter

physics.chem-ph2023

Exploiting a derivative discontinuity estimate for accurate $G_{0} W_{0}$ ionization potentials and electron affinities

Daniel Mejia-Rodriguez

The $G W$ approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors…

physics.chem-ph2023★ 6 cited

$G_{0} W_{0}$ 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 $G W$ approximation of the near-complete series of first-row transition metal (V-Cu) aqua ions in their most…

Exploiting a derivative discontinuity estimate for accurate G0​W0​ ionization potentials and electron affinities

G0​W0​ Ionization Potentials of First-Row Transition Metal Aqua Ions

Exploiting a derivative discontinuity estimate for accurate $G_{0} W_{0}$ ionization potentials and electron affinities

$G_{0} W_{0}$ Ionization Potentials of First-Row Transition Metal Aqua Ions