| A theoretical approach to analytical properties of 2, 4-diamino-5-phenylthiazole in water solution. Tautomerism and dependence on pH LA Montero, AM Esteva, J Molina, A Zapardiel, L Hernandez, H Marquez, ... Journal of the American Chemical Society 120 (46), 12023-12033, 1998 | 86 | 1998 |
| Total and local quadratic indices of the “molecular pseudograph’s atom adjacency matrix”. Application to prediction of Caco-2 permeability of drugs YM Ponce, MAC Pérez, VR Zaldivar, E Ofori, LA Montero International Journal of Molecular Sciences 4 (8), 512-536, 2003 | 71 | 2003 |
| Calculation of the reaction of ethylene, propene, and acetylene on zeolite models EM Evleth, E Kassab, H Jessri, M Allavena, L Montero, LR Sierra The Journal of Physical Chemistry 100 (27), 11368-11374, 1996 | 69 | 1996 |
| OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach A Galano, JR Alvarez‐Idaboy, LA Montero, A Vivier–Bunge Journal of Computational Chemistry 22 (11), 1138-1153, 2001 | 67 | 2001 |
| Multiple minima hypersurfaces of water clusters for calculations of association energy LA Montero, J Molina, J Fabian International Journal of Quantum Chemistry 79 (1), 8-16, 2000 | 63 | 2000 |
| Theoeretical study of the physical adsorption of aspirin on natural clinoptilolite A Lam, LR Sierra, G Rojas, A Rivera, G Rodrıguez-Fuentes, LA Montero Microporous and Mesoporous Materials 23 (5-6), 247-252, 1998 | 44 | 1998 |
| 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 | 36 | 2008 |
| Basis set superposition error in MP2 and density-functional theory: A case of methane-nitric oxide association R Crespo-Otero, LA Montero, WD Stohrer, JM García de la Vega The Journal of chemical physics 123 (13), 134107, 2005 | 36 | 2005 |
| Theoretical study of flavonoids and proline interactions. Aqueous and gas phases E Codorniu-Hernández, A Mesa-Ibirico, LA Montero-Cabrera, ... Journal of Molecular Structure: THEOCHEM 623 (1-3), 63-73, 2003 | 31 | 2003 |
| Interactions between simple radicals and water R Crespo-Otero, E Sánchez-García, R Suardíaz, LA Montero, W Sander Chemical Physics 353 (1-3), 193-201, 2008 | 30 | 2008 |
| Applying pattern recognition methods plus quantum and physico‐chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids YM Alvarez‐Ginarte, Y Marrero‐Ponce, JA Ruiz‐García, ... Journal of computational chemistry 29 (3), 317-333, 2008 | 30 | 2008 |
| Essential amino acids interacting with flavonoids: a theoretical approach E Codorniu‐Hernández, A Mesa‐Ibirico, R Hernández‐Santiesteban, ... International journal of quantum chemistry 103 (1), 82-104, 2005 | 30 | 2005 |
| Single configuration interaction study on conjugated betainic chromophores based on DFT optimized geometries J Fabian, GA Rosquete, LA Montero-Cabrera Journal of Molecular Structure: THEOCHEM 469 (1-3), 163-176, 1999 | 30 | 1999 |
| Ab initio and matrix isolation study of the acetylene–furan dimer E Sánchez-García, A Mardyukov, A Tekin, R Crespo-Otero, LA Montero, ... Chemical Physics 343 (2-3), 168-185, 2008 | 29 | 2008 |
| Effects of the 3-and 4-methoxy and acetamide substituents and solvent environment on the electronic properties of N-substituted 1, 8-naphthalimide derivatives JLG Coronado, E Martín, LA Montero, JLG Fierro, JMG de la Vega The Journal of Physical Chemistry A 111 (39), 9724-9732, 2007 | 29 | 2007 |
| 1: 2 formic acid/acetylene complexes: ab initio and matrix isolation studies of weakly interacting systems E Sánchez-García, L George, LA Montero, W Sander The Journal of Physical Chemistry A 108 (52), 11846-11854, 2004 | 29 | 2004 |
| 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), 10B607, 2007 | 28 | 2007 |
| Quality threshold clustering of molecular dynamics: a word of caution R González-Alemán, D Hernández-Castillo, J Caballero, ... Journal of chemical information and modeling 60 (2), 467-472, 2019 | 27 | 2019 |
| 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 |
| Noncovalent Complexes between Dimethyl Ether and Formic Acid—An Ab Initio and Matrix Isolation Study E Sánchez‐García, M Studentkowski, LA Montero, W Sander ChemPhysChem 6 (4), 618-624, 2005 | 27 | 2005 |
Rachel Crespo-OteroSenior Lecturer at Queen Mary University of LondonVerified email at qmul.ac.uk
