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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
Pyridoxamine, a scavenger agent of carbohydrates.

Adrover Estelrich, Miguel; Vilanova Canet, Bartolomé; Muñoz Izquierdo, Francisco; Donoso Pardo, Josefa Laurentina
Avoiding gas-phase calculations in theoretical pKa predictions.

Casasnovas Perera, Rodrigo; Fernández Payeras, David; Ortega Castro, Joaquín; Frau Munar, Juan; 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
Density functional theory study of the thiolysis reaction in penicillins

Garcias, Rafael C.; Coll, Miguel; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
Orto methylated 3-hydroxypyridines hinder hen egg-white lysozyme fibrillization

Pauwels, Kris; Casasnovas Perera, Rodrigo; Sanchís Cortés, María del Pilar; Vilanova Canet, Bartolomé; Muñoz Izquierdo, Francisco; Donoso Pardo, Josefa Laurentina; Adrover Estelrich, Miguel
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
Ab initio study of the alkaline hydrolysis of a thio-betalactam structure

Coll Parets, Miquel; Frau Munar, Juan; Vilanova Canet, Bartolomé; 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
A DFT Study of the Amadori rearrangement above a Phosphatidylethanolamine surface : Comparison to reactions in aqueous environment

Solís Calero, Christian; Ortega Castro, Joaquín; Hernández Laguna, Alfonso; Muñoz Izquierdo, Francisco