Solv-ccCA: Implicit Solvation and the Correlation Consistent Composite Approach for the Determination of pKa-Reference-Cited by-同舟云学术

Solv-ccCA: Implicit Solvation and the Correlation Consistent Composite Approach for the Determination of pKa

Published:2014-03-12 Issue:4 Volume:10 Page:1500-1510
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Riojas Amanda G.¹,Wilson Angela K.¹

Affiliation:

1. Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, Texas 76203-5017, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400908z

Reference56 articles.

1. 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

2. Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods

3. Accurate pKa Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods

4. A universal approach for continuum solvent pK a calculations: are we there yet?

5. Avoiding gas-phase calculations in theoretical pK a predictions

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