Year |
Citation |
Score |
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 |
0.492 |
|
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 |
0.467 |
|
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 |
0.328 |
|
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 |
0.577 |
|
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 |
0.323 |
|
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 |
0.602 |
|
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 |
0.586 |
|
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 |
0.66 |
|
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 |
0.378 |
|
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 |
0.346 |
|
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 |
0.591 |
|
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 |
0.68 |
|
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 |
0.686 |
|
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 |
0.406 |
|
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 |
0.675 |
|
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 |
0.483 |
|
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 |
0.696 |
|
2008 |
MarÃn 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 |
0.341 |
|
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 |
0.559 |
|
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