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Now showing items 1-6 of 6

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
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
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
Isodesmic reaction for pKa calculations of common organic molecules

Sastre Tenreiro, Sebastian; Casasnovas Perera, Rodrigo; Muñoz Izquierdo, Francisco; Frau Munar, Juan
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

Now showing items 1-6 of 6