| Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: a tutorial review S Ahmadi, L Barrios Herrera, M Chehelamirani, J Hostaš, S Jalife, ... International Journal of Quantum Chemistry 118 (9), e25558, 2018 | 151 | 2018 |
| Scattering study of the Ne+ NeH+ (v= 0, j= 0)→ NeH++ Ne reaction on an ab initio based analytical potential energy surface D Koner, L Barrios, T González-Lezana, AN Panda The Journal of chemical physics 144 (3), 2016 | 21 | 2016 |
| Wave packet and statistical quantum calculations for the He+ NeH+→ HeH++ Ne reaction on the ground electronic state D Koner, L Barrios, T González-Lezana, AN Panda The Journal of Chemical Physics 141 (11), 2014 | 21 | 2014 |
| State-to-State Dynamics of the Ne + HeH+ (v = 0, j = 0) → NeH+(v′, j′) + He Reaction D Koner, L Barrios, T González-Lezana, AN Panda The Journal of Physical Chemistry A 120 (27), 4731-4741, 2016 | 19 | 2016 |
| A new active learning approach for global optimization of atomic clusters MP Lourenco, BRL Galvao, L Barrios Herrera, J Hostaš, A Tchagang, ... Theoretical Chemistry Accounts 140 (6), 62, 2021 | 18 | 2021 |
| Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters MP Lourenço, LB Herrera, J Hostaš, P Calaminici, AM Köster, ... Theoretical Chemistry Accounts 140, 1-10, 2021 | 12 | 2021 |
| Quantum, Statistical, and Quasiclassical Trajectory Studies For the Ne + HeH+ → NeH+ + He Reaction on the Ground Electronic State D Koner, L Barrios, T González-Lezana, AN Panda The Journal of Physical Chemistry A 119 (50), 12052-12061, 2015 | 12 | 2015 |
| Sección Eficaz Eley-Rideal en la Recombinación de Nitrógeno sobre Tungsteno (100) L Barrios-Herrera, E Quintas-Sánchez, L Martin-Gondre, P Larrégaray, ... Revista Cubana de Física 28 (1), 2011 | 6 | 2011 |
| Capture approximations beyond a statistical quantum mechanical method for atom-diatom reactions L Barrios, J Rubayo-Soneira, T González-Lezana The European Physical Journal D 70, 1-7, 2016 | 5 | 2016 |
| How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2 J Hostaš, KO Pérez-Becerra, P Calaminici, L Barrios-Herrera, ... The Journal of Chemical Physics 159 (18), 2023 | 3 | 2023 |
| Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems D Koner, L Barrios, T González-Lezana, AN Panda Molecules 26 (14), 4206, 2021 | 3 | 2021 |
| Three-level depletion by cavity ringdown absorption spectroscopy: proof of concept FJ Mazzotti, L Barrios, R Raghunandan, JP Maier Molecular Physics 111 (2), 335-344, 2013 | 1 | 2013 |
| Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3) L Barrios Herrera, MP Lourenço, J Hostaš, P Calaminici, AM Köster, ... Journal of Computational Chemistry, 2024 | | 2024 |
| Statistical Quantum Model for Atom-Diatom Reaction Studies R García-Vázquez, L Barrios, M Márquez-Mijares, T González-Lezana Revista Cubana de Física 34 (1), 38-40, 2017 | | 2017 |
| Modelo estadístico cuántico para el estudio de las reacciones átomo-diátom R García-Vázquez, L Barrios, M Márquez-Mijares, T González-Lezana Sociedad cubana de física, 2017 | | 2017 |
| Scattering study of the Ne+ NeH {sup+}(v {sub 0}= 0, j {sub 0}= 0)→ NeH {sup+}+ Ne reaction on an ab initio based analytical potential energy surface D Koner, L Barrios, T González-Lezana Journal of Chemical Physics 144 (3), 2016 | | 2016 |
| Eley-Rideal Effective Section in Nitrogen Recombination on Tungsten (100) L Barrios-Herrera, E Quintas-Sánchez, L Martin-Gondre, P Larrégaray, ... Revista Cubana de Física 28 (1E), 1-61-1E65, 2011 | | 2011 |
