216 citations · 229 across the 5 of their papers we have counts for
6 papers
Numerical integration of intracule pair densities with optimized multicenter grids
Markel Ylla, Jesus M. Ugalde, Eduard Matito +1
Intracule pair densities provide insight into electron correlation, but their routine analysis in extended systems is limited by the cost of numerical integration and the restricti…
Chemical Reactivity Studies by the Natural-Orbital-Functional 2nd-Order-Moller-Plesset (NOF-MP2) method. Water Dehydrogenation by the Scandium Cation
Jose M. Mercero, Jesus M. Ugalde, Mario Piris
The reliability of the recently proposed natural orbital functional supplemented with second-order Møller-Plesset calculations, (NOF-MP2), has been assessed for the mechanistic stu…
A Chirality-Based Quantum Leap
Clarice D. Aiello, Muneer Abbas, John M. Abendroth +41
Chiral degrees of freedom occur in matter and in electromagnetic fields and constitute an area of research that is experiencing renewed interest driven by recent observations of th…
The Coulomb Hole of the Ne atom
Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Xabier Lopez +3
We analyze the Coulomb hole of Ne from highly-accurate CISD wave functions obtained from optimized even-tempered basis sets. Using a two-fold extrapolation procedure we obtain high…
Exact Exchange-Correlation Functional for the Infinitely Stretched Hydrogen Molecule
Eduard Matito, David Casanova, Xabier Lopez +1
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This p…
The Electron-pair Density Distribution of the Excited States of H
J. M. Mercero, M. Rodríguez-Mayorga, E. Matito +2
The non-monotonic behavior of the electron repulsion energy and the interelectronic distance, as a function of the internuclear separation, in the excited state of the…