| Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles R Casasnovas, J Ortega‐Castro, J Frau, J Donoso, F Munoz International Journal of Quantum Chemistry 114 (20), 1350-1363, 2014 | 122 | 2014 |
| A Ni-based MOF for selective detection and removal of Hg 2+ in aqueous medium: a facile strategy S Halder, J Mondal, J Ortega-Castro, A Frontera, P Roy Dalton Transactions 46 (6), 1943-1950, 2017 | 116 | 2017 |
| Application of a novel 2D cadmium (II)-MOF in the formation of a photo-switch with a substantial on–off ratio S Roy, A Dey, PP Ray, J Ortega-Castro, A Frontera, S Chattopadhyay Chemical Communications 51 (65), 12974-12976, 2015 | 99 | 2015 |
| DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study N Hernandez-Haro, J Ortega-Castro, YB Martynov, RG Nazmitdinov, ... Chemical Physics 516, 225-231, 2019 | 85 | 2019 |
| Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods R Casasnovas, J Frau, J Ortega-Castro, A Salvà, J Donoso, F Muñoz Journal of Molecular Structure: THEOCHEM 912 (1-3), 5-12, 2009 | 80 | 2009 |
| Avoiding gas-phase calculations in theoretical pK a predictions R Casasnovas, D Fernández, J Ortega-Castro, J Frau, J Donoso, F Munoz Theoretical Chemistry Accounts 130, 1-13, 2011 | 77 | 2011 |
| A Cd (II)-based MOF as a photosensitive Schottky diode: experimental and theoretical studies S Halder, A Dey, A Bhattacharjee, J Ortega-Castro, A Frontera, PP Ray, ... Dalton Transactions 46 (34), 11239-11249, 2017 | 75 | 2017 |
| DFT studies on Schiff base formation of vitamin B6 analogues. Reaction between a pyridoxamine-analogue and carbonyl compounds J Ortega-Castro, M Adrover, J Frau, A Salvà, J Donoso, F Muñoz The Journal of Physical Chemistry A 114 (13), 4634-4640, 2010 | 63 | 2010 |
| A coarse-grained molecular dynamics approach to the study of the intrinsically disordered protein α-synuclein R Ramis, J Ortega-Castro, R Casasnovas, L Mariño, B Vilanova, ... Journal of chemical information and modeling 59 (4), 1458-1471, 2019 | 55 | 2019 |
| The development of a promising photosensitive Schottky barrier diode using a novel Cd (II) based coordination polymer P Ghorai, A Dey, P Brandão, J Ortega-Castro, A Bauza, A Frontera, ... Dalton Transactions 46 (39), 13531-13543, 2017 | 52 | 2017 |
| How does pyridoxamine inhibit the formation of advanced glycation end products? The role of its primary antioxidant activity R Ramis, J Ortega-Castro, C Caballero, R Casasnovas, A Cerrillo, ... Antioxidants 8 (9), 344, 2019 | 48 | 2019 |
| DFT calculation of crystallographic properties of dioctahedral 2: 1 phyllosilicates J Ortega-Castro, N Hernández-Haro, A Hernández-Laguna, ... Clay Minerals 43 (3), 351-361, 2008 | 45 | 2008 |
| Evaluation of Annona muricata Acetogenins as Potential Anti-SARS-CoV-2 Agents Through Computational Approaches SK Prasad, S Pradeep, C Shimavallu, SP Kollur, A Syed, N Marraiki, ... Frontiers in chemistry 8, 624716, 2021 | 41 | 2021 |
| Theoretical calculations of stability constants and p K a values of metal complexes in solution: application to pyridoxamine–copper (ii) complexes and their biological … R Casasnovas, J Ortega-Castro, J Donoso, J Frau, F Munoz Physical Chemistry Chemical Physics 15 (38), 16303-16313, 2013 | 39 | 2013 |
| Simplification of the CBS‐QB3 method for predicting gas‐phase deprotonation free energies R Casasnovas, J Frau, J Ortega‐Castro, A Salvà, J Donoso, F Muñoz International Journal of Quantum Chemistry 110 (2), 323-330, 2010 | 39 | 2010 |
| Density functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2: 1 phyllosilicates J Ortega-Castro, N Hernández-Haro, MT Dove, A Hernández-Laguna, ... American Mineralogist 95 (2-3), 209-220, 2010 | 38 | 2010 |
| C–H activation in pyridoxal-5′-phosphate Schiff bases: the role of the imine nitrogen. A combined experimental and computational study R Casasnovas, M Adrover, J Ortega-Castro, J Frau, J Donoso, F Muñoz The Journal of Physical Chemistry B 116 (35), 10665-10675, 2012 | 36 | 2012 |
| Two zinc (II)-Based metal complexes of new pyrimidine derived ligand: anion-dependent structural variations and charge transport property analysis S Konar, A Dey, SR Choudhury, K Das, S Chatterjee, PP Ray, ... The Journal of Physical Chemistry C 122 (16), 8724-8734, 2018 | 34 | 2018 |
| Nonenzymatic reactions above phospholipid surfaces of biological membranes: reactivity of phospholipids and their oxidation derivatives C Solís-Calero, J Ortega-Castro, J Frau, F Muñoz Oxidative medicine and cellular longevity 2015 (1), 319505, 2015 | 33 | 2015 |
| Cu2+ complexes of some AGEs inhibitors J Ortega-Castro, M Adrover, J Frau, J Donoso, F Muñoz Chemical Physics Letters 475 (4-6), 277-284, 2009 | 32 | 2009 |
