| Theoretical investigation of isotope effects: The any‐particle molecular orbital code SA González, NF Aguirre, A Reyes International Journal of Quantum Chemistry 108 (10), 1742-1749, 2008 | 97 | 2008 |
| LOWDIN: The any particle molecular orbital code R Flores‐Moreno, E Posada, F Moncada, J Romero, J Charry, ... International Journal of Quantum Chemistry 114 (1), 50-56, 2014 | 69 | 2014 |
| Graph theoretical similarity approach to compare molecular electrostatic potentials RM Marin, NF Aguirre, EE Daza Journal of chemical information and modeling 48 (1), 109-118, 2008 | 53 | 2008 |
| Communication: Unraveling the 4He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@ 4He300/TiO2 (110) MP de Lara-Castells, NF Aguirre, H Stoll, AO Mitrushchenkov, D Mateo, ... The Journal of Chemical Physics 142 (13), 2015 | 46 | 2015 |
| Helium mediated deposition: Modeling the He− TiO2 (110)-(1× 1) interaction potential and application to the collision of a helium droplet from density functional calculations NF Aguirre, D Mateo, AO Mitrushchenkov, M Pi, MP de Lara-Castells The Journal of Chemical Physics 136 (12), 2012 | 41 | 2012 |
| M3C: A Computational Approach To Describe Statistical Fragmentation of Excited Molecules and Clusters NF Aguirre, S Diaz-Tendero, PA Hervieux, M Alcami, F Martín Journal of Chemical Theory and Computation 13 (3), 992-1009, 2017 | 28 | 2017 |
| Structure, Ionization, and Fragmentation of Neutral and Positively Charged Hydrogenated Carbon Clusters: CnHmq+ (n = 1–5, m = 1–4, q = 0–3) JP Sanchez, NF Aguirre, S Diaz-Tendero, F Martin, M Alcami The Journal of Physical Chemistry A 120 (4), 588-605, 2016 | 25 | 2016 |
| Structure, Ionization and Fragmentation of Neutral and Positively Charged Hydrogenated Carbon Clusters: CnHq+ m (n= 1− 5, m= 1− 4; q= 0− 3) JP Sánchez, NF Aguirre, S Díaz-Tendero, M Alcamí, F Martín Journal of Physics: Conference Series 635 (3), 032082, 2015 | 25 | 2015 |
| Furan fragmentation in the gas phase: New insights from statistical and molecular dynamics calculations E Erdmann, M £abuda, NF Aguirre, S Díaz-Tendero, M Alcamí The Journal of Physical Chemistry A 122 (16), 4153-4166, 2018 | 23 | 2018 |
| Bonding in exohedral metal–fullerene cationic complexes M Robledo, NF Aguirre, S Díaz-Tendero, F Martín, M Alcamí RSC advances 4 (95), 53010-53020, 2014 | 21 | 2014 |
| Dissociation dynamics of the diamondoid adamantane upon photoionization by XUV femtosecond pulses S Maclot, J Lahl, J Peschel, H Wikmark, P Rudawski, F Brunner, ... Scientific reports 10 (1), 2884, 2020 | 19 | 2020 |
| Quantum solvent states and rovibrational spectra of small doped H3e clusters through the full-configuration-interaction nuclear orbital approach: The (H3e) N–Cl2 (X) case (N≤ 4) MP de Lara-Castells, NF Aguirre, P Villarreal, GD Barrio, ... The Journal of chemical physics 132 (19), 2010 | 19 | 2010 |
| Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems NF Aguirre, P Villarreal, G Delgado-Barrio, E Posada, A Reyes, ... The Journal of Chemical Physics 138 (18), 2013 | 17 | 2013 |
| Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem NF Aguirre, P Villarreal, G Delgado-Barrio, AO Mitrushchenkov, ... Physical Chemistry Chemical Physics 15 (25), 10126-10140, 2013 | 17 | 2013 |
| Apmo: A computer program based on the electronic and non-electronic molecular orbital theory for studies of nuclear quantum effects SA González, NF Aguirre, A Reyes Revista Colombiana de Química 37 (1), 93-103, 2008 | 17* | 2008 |
| Physisorption of helium on a TiO2 (110) surface: Periodic and finite cluster approaches MP de Lara-Castells, NF Aguirre, AO Mitrushchenkov Chemical Physics 399, 272-280, 2012 | 16 | 2012 |
| A general approach to study molecular fragmentation and energy redistribution after an ionizing event E Erdmann, NF Aguirre, S Indrajith, J Chiarinelli, A Domaracka, ... Physical Chemistry Chemical Physics 23 (3), 1859-1867, 2021 | 12 | 2021 |
| Development of density functional tight-binding parameters using relative energy fitting and particle swarm optimization NF Aguirre, A Morgenstern, MJ Cawkwell, ER Batista, P Yang Journal of Chemical Theory and Computation 16 (3), 1469-1481, 2020 | 8 | 2020 |
| Semiempirical breakdown curves of C2N (+) and C3N (+) molecules; application to products branching ratios predictions of physical and chemical processes involving these adducts T IdBarkach, T Mahajan, M Chabot, K Béroff, NF Aguirre, S Diaz-Tendero, ... Molecular astrophysics 12, 25-32, 2018 | 8 | 2018 |
| SCC-DFTB parameters for Fe–C interactions C Liu, ER Batista, NF Aguirre, P Yang, MJ Cawkwell, E Jakubikova The Journal of Physical Chemistry A 124 (46), 9674-9682, 2020 | 7 | 2020 |
Sergio Diaz-TenderoDepartamento de Química - Universidad Autónoma de MadridVerified email at uam.es
