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Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods

Casasnovas Perera, Rodrigo; Frau Munar, Juan; Ortega Castro, Joaquín; Salvà, A.; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
A DFT study of the carboxymethyl-phosphatidylethanolamine formation from glyoxal and phosphatidylethanolamine surface. Comparison with the formation of N(eps)-(carboxymethyl)lysine from glyoxal and L-lysine.

Solis Calero, Christian; Ortega Castro, Joaquín; Hernández Laguna, A.; Frau Munar, Juan; Muñoz Izquierdo, Francisco
Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine-copper(II) complexes and their biological implications in AGE inhibition

Casasnovas Perera, Rodrigo; Ortega Castro, Joaquín; Donoso Pardo, Josefa Laurentina; Frau Munar, Juan; Muñoz Izquierdo, Francisco
Impact of the ionic forms on the UV-Vis spectra 2-hydroxybenzylamine. A TD-DFT study

Adrover Estelrich, Miguel; Frau Munar, Juan; Caldés Melis, Catalina; Vilanova Canet, Bartolomé; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
Theoretical pKa Calculations With Continuum Model Solvents, Alternative Protocols to Thermodynamic Cycles

Casasnovas Parera, Rodrigo; Ortega Castro, Joaquín; Frau Munar, Juan; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
Simplification of the CBS-QB3 Method for Predicting Gas-Phase Deprotonation Free Energies

Casasnovas Perera, Rodrigo; Frau Munar, Juan; Ortega Castro, Joaquín; Salvá Salvá, A.; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
Theoretical and experimental study of the vertical excitation energies in the ionic and tautomeric forms of 4-aminomethylpyridine

Adrover Estelrich, Miguel; Frau Munar, Juan; Caldés Melis, Catalina; Vilanova Canet, Bartolomé; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
Theoretical study on the distribution of atomic charges in the Schiff bases of 3-hydroxypyrine-4-aldehyde and alanine. The effect of the protonation state of the pyridine and imine nitrogen atoms.

Casanovas Perera, Rodrigo; Salvà Salvà, A.; Frau Munar, Juan; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
Evolution of class C β-lactamases: factors influencing their hydrolysis and recognition mechanisms

Fenollar Ferrer, Cristina; Frau Munar, Juan; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
Cu2+ complexes of some AGE inhibitors.

Ortega Castro, Joaquín; Muñoz Izquierdo, Francisco; Donoso Pardo, Josefa Laurentina; Frau Munar, Juan; Adrover Estelrich, Miguel

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