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Avoiding gas-phase calculations in theoretical pKa predictions.
Casasnovas Perera, Rodrigo
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Fernández Payeras, David
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Ortega Castro, Joaquín
;
Frau Munar, Juan
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Donoso Pardo, Josefa Laurentina
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Muñoz Izquierdo, Francisco
Impact of the ionic forms on the UV-Vis spectra 2-hydroxybenzylamine. A TD-DFT study
Adrover Estelrich, Miguel
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Frau Munar, Juan
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Caldés Melis, Catalina
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Vilanova Canet, Bartolomé
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Donoso Pardo, Josefa Laurentina
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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
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Frau Munar,Juan
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Ortega Castro, Joaquín
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Donoso Pardo, Josefa Laurentina
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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.
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Ortega Castro, Joaquín
;
Muñoz Izquierdo, Francisco
Isodesmic reaction for pKa calculations of common organic molecules
Sastre Tenreiro, Sebastian
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Casasnovas Perera, Rodrigo
;
Muñoz Izquierdo, Francisco
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Frau Munar, Juan
Towards a detailed description of pyridoxamine tautomeric species
Adrover Estelrich, Miguel
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Caldés Melis, Catalina
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Vilanova Canet, Bartolomé
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Frau Munar, Juan
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Donoso Pardo, Josefa Laurentina
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Muñoz Izquierdo, Francisco
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Muñoz Izquierdo, Francisco (6)
Donoso Pardo, Josefa Laurentina (4)
Frau Munar, Juan (4)
Casasnovas Perera, Rodrigo (3)
Adrover Estelrich, Miguel (2)
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54 - Chemistry. Crystallography. Mineralogy (6)
54 - Química (6)
Chemical Kinetics (6)
Cálculos teóricos (6)
físico-química (6)
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