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International Journal of Quantum Chemistry

Volumn 114, Issue 20, 2014, Pages 1350-1363

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

(5) Casasnovas, Rodrigo a Ortega Castro, Joaquin a Frau, Juan a Donoso, Josefa a Muñoz, Francisco a

a UNIVERSITAT DE LES ILLES BALEARS (Spain)

Author keywords

CBS model; gas phase free energies; pK calculations; theoretical calculations

Indexed keywords

AMINO ACIDS; CONTINUUM MECHANICS;

CALCULATION PROTOCOLS; CBS MODEL; CONTINUUM SOLVENTS; GASPHASE; ISODESMIC REACTIONS; PROTON EXCHANGE REACTION; THEORETICAL CALCULATIONS; THERMODYNAMIC CYCLE; CONTINUUM MODELING;

FREE ENERGY;

EID: 84906875451 PISSN: 00207608 EISSN: 1097461X Source Type: Journal
DOI: 10.1002/qua.24699 Document Type: Review

Times cited : (102)

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