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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
Photoinduced processes in vitamin B6 compounds.

Vilanova Canet, Bartolomé; Adrover Estelrich, Miguel; Muñoz Izquierdo, Francisco; Donoso Pardo, Josefa Laurentina
Electrostatic and structural similarity of classical and non-classical lactam compounds

Coll Parets, Miquel; Frau Munar, Juan; Vilanova Canet, Bartolomé; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
The role of a beta-proton transfer donor in the degradation of benzylpenicillin

Llinás, A.; Vilanova Canet, Bartolomé; Muñoz Izquierdo, Francisco; Donoso Pardo, Josefa Laurentina
Molecular modelling studies on Henry-Michaelis complexes of a class-C beta-lactamase and beta-lactam compounds

Fenollar Ferrer, Cristina; Frau Munar, Juan; Vilanova Canet, Bartolomé; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Francisco
Isodesmic reaction for pKa calculations of common organic molecules

Sastre Tenreiro, Sebastian; Casasnovas Perera, Rodrigo; Muñoz Izquierdo, Francisco; Frau Munar, Juan
Theoretical studies on transimination of vitamin b6 analogues

Salvà Salvà, Antoni; Donoso Pardo, Josefa Laurentina; Frau Munar, Juan; 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 study of thiolysis in penicillins and cephalosporins

Muñoz Izquierdo, Francisco; Donoso Pardo, Josefa Laurentina; Coll, Miguel; Vilanova Canet, Bartolomé; Garcías Llabrés, Rafael

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