205 citations · 591 across the 16 of their papers we have counts for
4 papers · 1 filter
Electronic Aromaticity Index for Large Rings
Eduard Matito
We introduce a new electronic aromaticity index, AV1245, consisting in the average of the 4-center MCI values along the ring that keep a positional relationship of 1,2,4,5. AV1245…
Robust Validation Of Approximate 1-Matrix Functionals With Few-Electron Harmonium Atoms
Jerzy Cioslowski, Mario Piris, Eduard Matito
A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with vary…
Bonding Description of the Harpoon Mechanism
Mauricio Rodriguez-Mayorga, Eloy Ramos-Cordoba, Pedro Salvador +2
The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processe…
H: A Challenging System For Natural Orbital Functional Approximations
Eloy Ramos-Cordoba, Xabier Lopez, Mario Piris +1
The correct description of nondynamic correlation by electronic structure methods not belonging to the multireference family is a challenging issue. The transition of to $…