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Showing 10 out of a total of 16 results. (0.007 seconds)

Now showing items 1-10 of 16

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
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
Kinetic Study of the reaction of glycolaldehyde with two glycation target models

Adrover Estelrich, Miguel; Vilanova Canet, Bartolomé; Muñoz Izquierdo, Francisco; Donoso Pardo, Josefa Laurentina
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
C−H Activation in Pyridoxal-5′-phosphate Schiff Bases: The Role of the Imine Nitrogen. A Combined Experimental and Computational Study

Casasnovas Parera, Rodrigo; Adrover Estelrich, Miguel; Ortega Castro, Joaquín; Frau Munar, Juan; Donoso Pardo, Josefa Laurentina; Muñoz Izquierdo, Fancisco
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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