| Diatomic molecule data for parametric methods. I F Ruette, M Sánchez, R Añez, A Bermúdez, A Sierraalta Journal of Molecular Structure: THEOCHEM 729 (1-2), 19-37, 2005 | 70 | 2005 |
| Theoretical study of NO2 adsorption on a transition-metal zeolite model A Sierraalta, R Añez, MR Brussin Journal of Catalysis 205 (1), 107-114, 2002 | 53 | 2002 |
| Cativic: Parametric quantum chemistry package for catalytic reactions: I F Ruette, M Sánchez, G Martorell, C González, R Anez, A Sierraalta, ... International journal of quantum chemistry 96 (4), 321-332, 2004 | 34 | 2004 |
| Stabilization of the (1 1 0) tetragonal zirconia surface by hydroxyl chemical transformation R Añez, A Sierraalta, G Martorell, P Sautet Surface science 603 (16), 2526-2531, 2009 | 28 | 2009 |
| Direct catalytic decomposition of NO with Cu–ZSM-5: A DFT–ONIOM study R Izquierdo, LJ Rodríguez, R Añez, A Sierraalta Journal of Molecular Catalysis A: Chemical 348 (1-2), 55-62, 2011 | 25 | 2011 |
| Improvement of scale factors for harmonic vibrational frequency calculations using new polarization functions A Sierraalta, G Martorell, E Ehrmann, R Anez International Journal of Quantum Chemistry 108 (6), 1036-1043, 2008 | 22 | 2008 |
| A simple method for the determination of the Tolman electronic parameter of different phosphorus containing ligands, by means of the average local ionization energy DS Coll, AB Vidal, JA Rodríguez, E Ocando-Mavárez, R Añez, ... Inorganica Chimica Acta 436, 163-168, 2015 | 21 | 2015 |
| Periodic DFT study of water adsorption on m-WO3 (001), m-WO3 (100), h-WO3 (001) and h-WO3 (100). Role of hydroxyl groups on the stability of polar hexagonal surfaces O Hurtado-Aular, AB Vidal, A Sierraalta, R Añez Surface Science 694, 121558, 2020 | 19 | 2020 |
| Evaluation of Brønsted Sites Inside the H-MOR Employing NH3: A Theoretical Study L Díaz, A Sierraalta, MAC Nascimento, R Añez The Journal of Physical Chemistry C 117 (10), 5112-5117, 2013 | 19 | 2013 |
| Interaction of CO molecule with Au/MOR catalyst: ONIOM-PM6 study, active sites, thermodynamic and vibrational frequencies A Sierraalta, R Anez, L Diaz, R Gomperts The Journal of Physical Chemistry A 114 (25), 6870-6878, 2010 | 18 | 2010 |
| ONIOM study of Ga/SAPO-11 catalyst: species formation and reactivity A Sierraalta, R Añez, E Ehrmann Journal of Molecular Catalysis A: Chemical 271 (1-2), 185-191, 2007 | 18 | 2007 |
| First-principles study of oxygen and aluminum defects in β-Si3N4: compensation and charge trapping ME Grillo, SD Elliott, J Rodríguez, R Anez, DS Coll, A Suhane, L Breuil, ... Computational materials science 81, 178-183, 2014 | 16 | 2014 |
| Application of computational methods to catalytic systems F Ruette, M Sánchez, A Sierraalta, C Mendoza, R Añez, L Rodríguez, ... Journal of Molecular Catalysis A: Chemical 228 (1-2), 211-225, 2005 | 16 | 2005 |
| Theoretical Study of the Interaction of NO2 Molecule with a Metal−Zeolite Model (Metal = Cu, Ag, Au) A Sierraalta, R Añez, MR Brussin The Journal of Physical Chemistry A 106 (29), 6851-6856, 2002 | 16 | 2002 |
| Discovering the root of the stability of hexagonal WO3 surfaces from a periodic DFT perspective O Hurtado-Aular, R Anez, A Sierraalta, J Calderon Applied Surface Science 506, 144719, 2020 | 15 | 2020 |
| Interaction of H2S with the X/MoS2 surface (X= Zn, Cu, Ni, Co). A theoretical study A Sierraalta, A Herize, R Añez The Journal of Physical Chemistry A 105 (26), 6519-6525, 2001 | 15 | 2001 |
| Conversion of methanol to dimethyl ether over silicoaluminophosphates: Isolated acid sites and the influence of silicon islands. A DFT-ONIOM study A Sierraalta, R Anez, DS Coll, P Alejos Microporous and Mesoporous Materials 292, 109732, 2020 | 13 | 2020 |
| Theoretical study of the adsorption of alkylamines in H-mordenite: the role of noncovalent interactions L Díaz Soto, A Sierraalta, R Anez, MAC Nascimento The Journal of Physical Chemistry C 119 (15), 8112-8123, 2015 | 13 | 2015 |
| NO and NO2 adsorption on subsurface doped MgO (100) and BaO (100) surfaces. A density functional study R Añez, A Sierraalta, LJD Soto Applied Surface Science 404, 216-229, 2017 | 12 | 2017 |
| Study of temperature and ligand flexibility effects on coordination polymer formation from cyclobutanetetracarboxylic acid L Bello, M Quintero, AJ Mora, T González, A Escalona, R Añez, EE Ávila, ... CrystEngComm 17 (31), 5921-5931, 2015 | 12 | 2015 |
