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Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles

Casasnovas, Rodrigo ; Ortega-Castro, Joaquin ; Frau, Juan ; Donoso, Josefa ; Muñoz, Francisco

International journal of quantum chemistry, 2014-10, Vol.114 (20), p.1350-1363 [Peer Reviewed Journal]

Hoboken: Blackwell Publishing Ltd

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