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Joaquin Ortega Castro
Joaquin Ortega Castro
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Year
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
1222014
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
1172017
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
992015
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
872019
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
802009
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
772011
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
752017
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
632010
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
552019
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
522017
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
492019
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
452008
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
432021
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
402010
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
392013
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
382010
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
362012
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
342018
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
332015
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
332009
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