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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
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
The hydrophobic substituent in aminophospholipids affects the formation kinetics of their Schiff bases

Caldés, Catalina; Vilanova Canet, Bartolomé; Adrover Estelrich, Miguel; 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
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
Towards a detailed description of pyridoxamine tautomeric species

Adrover Estelrich, Miguel; Caldés Melis, Catalina; Vilanova Canet, Bartolomé; Frau Munar, Juan; 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
Understanding non-enzymatic aminophospholipid glycation and its inhibition. Polar head features affect the kinetics of Schiff base formation

Caldés Melis, Catalina; Vilanova Canet, Bartolomé; Adrover Estelrich, Miguel; Muñoz Izquierdo, Francisco; Donoso Pardo, Josefa Laurentina
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

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