Néstor F. Aguirre

Theoretical investigation of isotope effects: The any‐particle molecular orbital code

Sergio A. González, Néstor F. Aguirre, Andrés Reyes · International Journal of Quantum Chemistry · 2008 · 67 citations

Engineering, Computational Chemistry, Chemistry +16

The Amsterdam Modeling Suite

Evert Jan Baerends, Néstor F. Aguirre, N. Austin et al. · The Journal of Chemical Physics · 2025 · 63 citations · Full text

LOWDIN: The any particle molecular orbital code

Roberto Flores‐Moreno, E. Posada, Félix Moncada et al. · International Journal of Quantum Chemistry · 2013 · 61 citations · Full text

Engineering, Molecular Biology, Computational Chemistry +16

Communication: Unraveling the 4He droplet-mediated soft-landing from <i>ab initio</i>-assisted and time-resolved density functional simulations: Au@4He300/TiO2(110)

María Pilar de Lara‐Castells, Néstor F. Aguirre, Hermann Stoll et al. · The Journal of Chemical Physics · 2015 · 41 citations · Full text

Graph Theoretical Similarity Approach To Compare Molecular Electrostatic Potentials

Ray M. Marín, Néstor F. Aguirre, Édgar E. Daza · Journal of Chemical Information and Modeling · 2008 · 36 citations