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Nestor F. Aguirre, Ph.D. - Publications

Affiliations: 
2017- Theoretical Division Los Alamos National Laboratory, Los Alamos, NM, United States 
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26 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Erdmann E, Aguirre NF, Indrajith S, Chiarinelli J, Domaracka A, Rousseau P, Huber BA, Bolognesi P, Richter R, Avaldi L, Díaz-Tendero S, Alcamí M, Łabuda M. A general approach to study molecular fragmentation and energy redistribution after an ionizing event. Physical Chemistry Chemical Physics : Pccp. PMID 33439170 DOI: 10.1039/d0cp04890a  0.64
2020 Liu C, Batista ER, Aguirre NF, Yang P, Cawkwell MJ, Jakubikova E. SCC-DFTB Parameters for Fe-C Interactions. The Journal of Physical Chemistry. A. PMID 33164521 DOI: 10.1021/acs.jpca.0c08202  0.52
2020 Aguirre NF, Jung J, Yang P. Unraveling the structural stability and the electronic structure of ThO clusters. Physical Chemistry Chemical Physics : Pccp. PMID 32789326 DOI: 10.1039/d0cp00478b  0.52
2020 Aguirre NF, Morgenstern A, Cawkwell MJ, Batista ER, Yang P. Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization. Journal of Chemical Theory and Computation. PMID 32078317 DOI: 10.1021/acs.jctc.9b00880  0.52
2020 Maclot S, Lahl J, Peschel J, Wikmark H, Rudawski P, Brunner F, Coudert-Alteirac H, Indrajith S, Huber BA, Díaz-Tendero S, Aguirre NF, Rousseau P, Johnsson P. Dissociation dynamics of the diamondoid adamantane upon photoionization by XUV femtosecond pulses. Scientific Reports. 10: 2884. PMID 32076001 DOI: 10.1038/s41598-020-59649-1  0.64
2019 Aguirre NF, Díaz-Tendero S, IdBarkach T, Chabot M, Béroff K, Alcamí M, Martín F. Fully versus constrained statistical fragmentation of carbon clusters and their heteronuclear derivatives. The Journal of Chemical Physics. 150: 144301. PMID 30981259 DOI: 10.1063/1.5083864  0.64
2018 Erdmann E, Łabuda M, Aguirre NF, Díaz-Tendero S, Alcami M. Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations. The Journal of Physical Chemistry. A. PMID 29543456 DOI: 10.1021/acs.jpca.8b00881  0.64
2016 Aguirre NF, Díaz-Tendero S, Hervieux PA, Alcami M, Martin F. M3C: A Computational Approach to Describe Statistical Fragmentation of Excited Molecules and Clusters. Journal of Chemical Theory and Computation. PMID 28005371 DOI: 10.1021/acs.jctc.6b00984  0.64
2016 Sánchez JP, Aguirre NF, Díaz-Tendero S, Martín F, Alcamí M. [In Process Citation]. The Journal of Physical Chemistry. A. 120: 588-605. PMID 26683517 DOI: 10.1021/acs.jpca.5b10143  0.64
2016 Sánchez JP, Aguirre NF, Díaz-Tendero S, Martín F, Alcamí M. Structure, Ionization, and Fragmentation of Neutral and Positively Charged Hydrogenated Carbon Clusters: CnHm q+ (n = 1-5, m = 1-4, q = 0-3) Journal of Physical Chemistry A. 120: 588-605. DOI: 10.1021/acs.jpca.5b10143  0.52
2015 de Lara-Castells MP, Aguirre NF, Stoll H, Mitrushchenkov AO, Mateo D, Pi M. Communication: unraveling the (4)He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@(4)He300/TiO2(110). The Journal of Chemical Physics. 142: 131101. PMID 25854219 DOI: 10.1063/1.4916955  0.84
2015 Aguirre NF, Díaz-Tendero S, Hervieux PA, Alcamí M, Martín F. Theoretical Modeling of Mass Spectrometry Journal of Physics: Conference Series. 635. DOI: 10.1088/1742-6596/635/7/072060  0.52
2015 Chabot M, Béroff K, Gratier P, Jallat A, Wakelam V, Sanchez JP, Aguirre N, Diaz-Tendero S, Alcami M, Martin F, Hervieux PA. Breakdown curves of carbon-based molecules for astrochemistry Journal of Physics: Conference Series. 635. DOI: 10.1088/1742-6596/635/3/032107  0.52
2015 Sánchez JP, Aguirre NF, Díaz-Tendero S, Alcamí M, Martín F. Structure, Ionization and Fragmentation of Neutral and Positively Charged Hydrogenated Carbon Clusters: CnHq+ m (n = 1 - 5, m = 1 - 4; Q = 0 - 3) Journal of Physics: Conference Series. 635. DOI: 10.1088/1742-6596/635/3/032082  0.52
2015 Aguirre NF, Díaz-Tendero S, Martín F. High-Order Harmonic Generation from the Cu(111) surface Journal of Physics: Conference Series. 635. DOI: 10.1088/1742-6596/635/10/102010  0.52
2015 López-Durán D, Aguirre N, Delgado-Barrio G, Villarreal P, Gianturco F, De Lara-Castells M. Potential energy surface and bound states of the (X4σ)KRb-K complex International Journal of Quantum Chemistry. 115: 19-27. DOI: 10.1002/qua.24759  0.84
2014 Robledo M, Aguirre NF, Díaz-Tendero S, Martín F, Alcamí M. Bonding in exohedral metal-fullerene cationic complexes Rsc Advances. 4: 53010-53020. DOI: 10.1039/c4ra10776d  0.52
2014 Flores-Moreno R, Posada E, Moncada F, Romero J, Charry J, Díaz-Tinoco M, González SA, Aguirre NF, Reyes A. LOWDIN: The any particle molecular orbital code International Journal of Quantum Chemistry. 114: 50-56. DOI: 10.1002/qua.24500  0.84
2013 Aguirre NF, Villarreal P, Delgado-Barrio G, Posada E, Reyes A, Biczysko M, Mitrushchenkov AO, de Lara-Castells MP. Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems. The Journal of Chemical Physics. 138: 184113. PMID 23676035 DOI: 10.1063/1.4803546  0.84
2013 Aguirre NF, Villarreal P, Delgado-Barrio G, Mitrushchenkov AO, de Lara-Castells MP. Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem. Physical Chemistry Chemical Physics : Pccp. 15: 10126-40. PMID 23595125 DOI: 10.1039/c3cp50282a  0.84
2013 Aguirre NF, Villarreal P, Delgado-Barrio G, Mitrushchenkov AO, De Lara-Castells MP. Unravelling Coriolis temperature-dependent effects on doped helium clusters: Vib-rotational Raman spectra of (3,4He)4-Cl 2(X) Chemical Physics Letters. 555: 12-18. DOI: 10.1016/j.cplett.2012.10.048  0.84
2012 Aguirre NF, Mateo D, Mitrushchenkov AO, Pi M, de Lara-Castells MP. 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. The Journal of Chemical Physics. 136: 124703. PMID 22462884 DOI: 10.1063/1.3698173  0.84
2012 De Lara-Castells MP, Aguirre NF, Mitrushchenkov AO. Physisorption of helium on a TiO 2(110) surface: Periodic and finite cluster approaches Chemical Physics. 399: 272-280. DOI: 10.1016/j.chemphys.2011.07.013  0.84
2010 de Lara-Castells MP, Aguirre NF, Villarreal P, Barrio GD, Mitrushchenkov AO. Quantum solvent states and rovibrational spectra of small doped (3)He clusters through the full-configuration-interaction nuclear orbital approach: The ((3)He)(N)-Cl(2)(X) case (NThe Journal of Chemical Physics. 132: 194313. PMID 20499969 DOI: 10.1063/1.3425997  0.84
2008 Marín RM, Aguirre NF, Daza EE. Graph theoretical similarity approach to compare molecular electrostatic potentials. Journal of Chemical Information and Modeling. 48: 109-18. PMID 18166018 DOI: 10.1021/ci7001878  0.84
2008 González SA, Aguirre NF, Reyes A. Theoretical investigation of isotope effects: The any-particle molecular orbital code International Journal of Quantum Chemistry. 108: 1742-1749. DOI: 10.1002/qua.21584  0.84
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