29 citations · 66 across the 6 of their papers we have counts for
5 papers · 1 filter
Semi-empirical and Linear-Scaling DFT Methods to Characterize duplex DNA and G-quadruplexes in Presence of Interacting Small Molecules
Iker Ortiz de Luzuriaga, Sawssen Elleuchi, Khaled Jarraya +3
The computational study of DNA and its interaction with ligands is a highly relevant area of research, with significant consequences for developing new therapeutic strategies. Howe…
Performance of the NOF-MP2 method in hydrogen abstraction reactions
Xabier Lopez, Mario Piris
The recently proposed natural orbital functional second-order Møller-Plesset (NOF-MP2) method is capableof achieving both dynamic and static correlation even for those systems with…
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…
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 $…