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DFT Studies on Schiff Base Formation on Vitamin B6 analogues. Reaction between a pyridoxamine-analogue and carbonyl compounds

Ortega-Castro, Joaquín; Adrover Estelrich, Miguel; Frau Munar, Juan; Salvà, A.; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
Chelating power of LR-74, a new AGE-inhibitor

Ortega-Castro, Joaquín; Adrover Estelrich, Miguel; Frau Munar, Juan; Donoso Pardo, Josefa Laurentina; 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
Phenol group in pyridoxamine acts as a stabilizing element for its carbinolamines and Schiff bases

Caldés Melis, Catalina; Vilanova Canet, Bartolomé; Adrover Estelrich, Miguel; Muñoz Izquierdo, Francisco; Donoso Pardo, Josefa Laurentina
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
The hydrolysis of a chlorambucil analogue. A DFT study

Pineda, F.P.; Ortega Castro, Joaquín; Alvarez Idaboy, J.R.; Frau Munar, Juan; Cabrera, B.M.; Ramíerez, J.C.; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
C−H Activation in Pyridoxal-5′-phosphate and Pyridoxamine-5'-Phosphate Schiff Bases: Effect of metal chelation. A Computational Study

Casasnovas Perera, Rodrigo; Frau Munar,Juan; Ortega Castro, Joaquín; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
Reactivity of a Phospholipid Monolayer Model under Periodic Boundary Conditions. A DFT Study of the Schiff base formation between Phosphatidylethanomanine and Acetaldehyde

Solís Calero, C.; Ortega Castro, Joaquín; 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

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