| DeMon2k G Geudtner, P Calaminici, J Carmona‐Espíndola, JM del Campo, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 548-555, 2012 | 195 | 2012 |
| Benzimidazole ligands in the corrosion inhibition for carbon steel in acid medium: DFT study of its interaction on Fe30 surface E Garcia-Ochoa, SJ Guzmán-Jiménez, JG Hernandez, T Pandiyan, ... Journal of Molecular Structure 1119, 314-324, 2016 | 64 | 2016 |
| The discovery of unexpected isomers in sodium heptamers by Born–Oppenheimer molecular dynamics JM Vásquez-Pérez, GUG Martínez, AM Köster, P Calaminici The Journal of chemical physics 131 (12), 2009 | 50 | 2009 |
| Bridged N-Heterocyclic/Mesoionic (NHC/MIC) Heterodicarbenes as Ligands for Transition Metal Complexes D Mendoza-Espinosa, A Alvarez-Hernández, D Angeles-Beltrán, ... Inorganic Chemistry 56 (4), 2092-2099, 2017 | 39 | 2017 |
| Wiley Interdiscip G Geudtner, P Calaminici, J Carmona-Espíndola, JM del Campo, ... Rev.: Comput. Mol. Sci 2, 548-555, 2012 | 35 | 2012 |
| Influence of thermostats on the calculations of heat capacities from Born‐Oppenheimer molecular dynamics simulations GU Gamboa, JM Vásquez‐Pérez, P Calaminici, AM Köster International Journal of Quantum Chemistry 110 (12), 2172-2178, 2010 | 26 | 2010 |
| deMon 2k, version 3, deMon Developers AM Köster, G Geudtner, A Alvarez-Ibarra, P Calaminici, ME Casida, ... Mexico City, 2011 | 24 | 2011 |
| Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities AS Karne, N Vaval, S Pal, JM Vásquez-Pérez, AM Köster, P Calaminici Chemical Physics Letters 635, 168-173, 2015 | 22 | 2015 |
| Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe15, Fe30, Fe45, and Fe60) J Cruz-Borbolla, E Garcia-Ochoa, J Narayanan, P Maldonado-Rivas, ... Journal of Molecular Modeling 23, 1-15, 2017 | 21 | 2017 |
| On the ground state structure of neutral Cun (n= 12, 14, 16, 18, 20) clusters P Calaminici, M Pérez-Romero, JM Vásquez-Pérez, AM Köster Computational and Theoretical Chemistry 1021, 41-48, 2013 | 21 | 2013 |
| Synthesis, structural study and biological activity of new derivatives of chrysin containing a 2-mercaptopyridyl or 5-(trifluoromethyl)-2-mercaptopyridyl fragments A Valdez-Calderón, S González-Montiel, D Martínez-Otero, ... Journal of Molecular Structure 1110, 196-207, 2016 | 15 | 2016 |
| Influence of Spin Multiplicity on the Melting of Na55+ JM Vásquez-Pérez, GU Gamboa, D Mejía-Rodríguez, A Alvarez-Ibarra, ... The Journal of Physical Chemistry Letters 6 (22), 4646-4652, 2015 | 15 | 2015 |
| Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study A Goursot, T Mineva, JM Vásquez-Pérez, P Calaminici, AM Köster, ... Physical Chemistry Chemical Physics 15 (3), 860-867, 2013 | 15 | 2013 |
| Synthesis of Ir (iii) complexes with Tp Me2 and acac ligands and their reactivity with electrophiles JP Morales-Cerón, V Salazar-Pereda, D Mendoza-Espinosa, ... Dalton Transactions 44 (31), 13881-13889, 2015 | 14 | 2015 |
| A density functional study of Rh13 P Calaminici, JM Vásquez-Pérez, DA Espindola Velasco Canadian Journal of Chemistry 91 (7), 591-597, 2013 | 14 | 2013 |
| Mechanosynthesis of photochromic oligophenyleneimines: Optical, electrochemical and theoretical studies MA Amado-Briseño, LÁ Zárate-Hernández, K Alemán-Ayala, ... Molecules 24 (5), 849, 2019 | 12 | 2019 |
| Heat capacities from Born–Oppenheimer molecular dynamics simulations: Al27+ and Al28+ JM Vásquez-Pérez, P Calaminici, AM Köster Computational and Theoretical Chemistry 1021, 229-232, 2013 | 11 | 2013 |
| On the interaction of anisole and thioanisole derivatives with gold clusters studied by DFT RL Camacho-Mendoza, LA Zárate-Hernández, JM Vásquez-Pérez, ... Computational and Theoretical Chemistry 1126, 54-64, 2018 | 8 | 2018 |
| Schiff pentadentate ligands based on an [ON2O2] core displaying structural isomerism and their coordination to dibutyltin moieties J Pérez-Pérez, JG Alvarado-Rodríguez, N Andrade-López, JC Borbolla, ... Inorganic Chemistry Communications 70, 75-78, 2016 | 8 | 2016 |
| Activation of aldehydes by exocyclic iridium (i)-η 4: π 2-diene complexes derived from 1, 3-oxazolidin-2-ones R Padilla, V Salazar-Pereda, D Mendoza-Espinosa, JM Vásquez-Pérez, ... Dalton Transactions 45 (42), 16878-16888, 2016 | 8 | 2016 |
