| Quantum mechanical model for Maya Blue ME Fuentes, B Peña, C Contreras, AL Montero, R Chianelli, M Alvarado, ... International Journal of Quantum Chemistry 108 (10), 1664-1673, 2008 | 40 | 2008 |
| Modeling of Thermal Effect on the Electronic Properties of Photovoltaic Perovskite CH3NH3PbI3: The Case of Tetragonal Phase AL Montero-Alejo, E Menéndez-Proupin, D Hidalgo-Rojas, P Palacios, ... The Journal of Physical Chemistry C 120 (15), 7976-7986, 2016 | 33 | 2016 |
| CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine LA Montero-Cabrera, U Röhrig, JA Padrón-Garcia, R Crespo-Otero, ... The Journal of chemical physics 127 (14), 2007 | 33 | 2007 |
| Theoretical study of chlordecone and surface groups interaction in an activated carbon model under acidic and neutral conditions JJ Gamboa-Carballo, K Melchor-Rodríguez, D Hernández-Valdés, ... Journal of Molecular Graphics and Modelling 65, 83-93, 2016 | 31 | 2016 |
| Theoretical study of γ-hexachlorocyclohexane and β-hexachlorocyclohexane isomers interaction with surface groups of activated carbon model C Enriquez-Victorero, D Hernández-Valdés, AL Montero-Alejo, A Durimel, ... Journal of Molecular Graphics and Modelling 51, 137-148, 2014 | 30 | 2014 |
| Understanding Rhodopsin Mutations Linked to the Retinitis pigmentosa Disease: a QM/MM and DFT/MRCI Study EW Hernández-Rodríguez, E Sánchez-García, R Crespo-Otero, ... The Journal of Physical Chemistry B 116 (3), 1060-1076, 2012 | 27 | 2012 |
| Atomic-Scale Model and Electronic Structure of Cu2O/CH3NH3PbI3 Interfaces in Perovskite Solar Cells JE Castellanos-Aguila, L Lodeiro, E Menendez-Proupin, ... ACS Applied Materials & Interfaces 12 (40), 44648-44657, 2020 | 26 | 2020 |
| The absorption spectrum of C60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations E Menéndez-Proupin, A Delgado, AL Montero-Alejo, JMG De La Vega Chemical Physics Letters 593, 72-76, 2014 | 23 | 2014 |
| Ab initio modelling of crosslinking in polymers. A case of chains with furan rings AL Montero, LA Montero, R Martínez, S Spange Journal of Molecular Structure: THEOCHEM 770 (1-3), 99-106, 2006 | 22 | 2006 |
| Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight G García, P Palacios, E Menéndez-Proupin, AL Montero-Alejo, ... Scientific reports 8 (1), 2511, 2018 | 20 | 2018 |
| Electronic excitations of C 60 aggregates AL Montero-Alejo, E Menéndez-Proupin, ME Fuentes, A Delgado, ... Physical Chemistry Chemical Physics 14 (37), 13058-13066, 2012 | 20 | 2012 |
| Methodological Issues in First-Principle Calculations of CH3NH3PbI3 Perovskite Surfaces: Quantum Confinement and Thermal Motion L Lodeiro, F Barría-Cáceres, K Jiménez, R Contreras, AL Montero-Alejo, ... ACS omega 5 (45), 29477-29491, 2020 | 18 | 2020 |
| Synthesis of 5-Acetoxymethyl-and 5-Hydroxymethyl-2-vinyl-furan A Mehner, AL Montero, R Martinez, S Spange Molecules 12 (3), 634-640, 2007 | 18 | 2007 |
| Approximate quantum mechanical method for describing excitations and related properties of finite single-walled carbon nanotubes AL Montero-Alejo, ME Fuentes, E Menéndez-Proupin, W Orellana, ... Physical Review B—Condensed Matter and Materials Physics 81 (23), 235409, 2010 | 15 | 2010 |
| Ferroelectric Domains May Lead to Two-Dimensional Confinement of Holes, but not of Electrons, in CH3NH3PbI3 Perovskite AL Montero-Alejo, E Menéndez-Proupin, P Palacios, P Wahnón, ... The Journal of Physical Chemistry C 121 (48), 26698-26705, 2017 | 13 | 2017 |
| A computational approach to the synthesis of 1, 3, 5-thiadiazinane-2-thiones in aqueous medium: theoretical evidence for water-promoted heterocyclization J Coro, R Alvarez-Puebla, AL Montero, M Suárez, N Martin, ... Journal of Molecular Modeling 14, 641-647, 2008 | 12 | 2008 |
| Symmetry and thermodynamics of tellurium vacancies in cadmium telluride E Menéndez-Proupin, M Casanova-Páez, AL Montero-Alejo, MA Flores, ... Physica B: Condensed Matter 568, 81-87, 2019 | 10 | 2019 |
| A study of the cis–trans isomerization preference of N-alkylated peptides containing phosphorus in the side chain and backbone AF de la Torre, A Ali, O Concepcion, AL Montero-Alejo, FM Muñiz, ... New Journal of Chemistry 43 (32), 12804-12813, 2019 | 10 | 2019 |
| Sulfur dimers adsorbed on Au (111) as building blocks for sulfur octomers formation: A density functional study CE Hernandez-Tamargo, AL Montero-Alejo, DC Pujals, H Mikosch, ... The Journal of Chemical Physics 141 (4), 2014 | 10 | 2014 |
| Ultrathin carbon nanotube with single, double, and triple bonds E Menéndez-Proupin, AL Montero-Alejo, JM García de la Vega Physical Review Letters 109 (10), 105501, 2012 | 9 | 2012 |