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First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Comment on ‘Thermodynamic cycles and the calculation of pKa’ [Chem. Phys. Lett. 367 (2003) 145]
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Thermodynamic cycles and the calculation of pKa
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Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model
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Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
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Accurate pKaCalculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods
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Absolute p K a Determinations for Substituted Phenols
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First-Principle Predictions of Absolute pKa's of Organic Acids in Dimethyl Sulfoxide Solution
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On the Enthalpy of Formation of Hydroxyl Radical and Gas-Phase Bond Dissociation Energies of Water and Hydroxyl
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Theoretical Calculation of pKa Using the Cluster−Continuum Model
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pKa of Acetate in Water: A Computational Study
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Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants
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Ab Initio Procedure for Aqueous-Phase pKa Calculation: The Acidity of Nitrous Acid
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Comment on the Correct Use of Continuum Solvent Models
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Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation
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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
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Ab Initio Calculations of Absolute pKaValues in Aqueous Solution I. Carboxylic Acids
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