Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods-Reference-Cited by-同舟云学术

Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods

Published:2002-01-25 Issue:7 Volume:106 Page:1327-1335
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Klicić Jasna J.¹,Friesner Richard A.¹,Liu Shi-Yi¹,Guida Wayne C.¹

Affiliation:

1. Schrödinger, Inc., 120 West 45th Street, Eighth Floor, New York, New York 10036, Chemistry Department, Columbia University, 3000 Broadway, New York, New York 10027, and Collegium of Natural Sciences, Eckerd College, 4200 54th Avenue South, St. Petersburg, Florida 33711

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp012533f

Reference22 articles.

1. pKa Values of Amines in Water from Quantum Mechanical Calculations Using a Polarized Dielectric Continuum Representation of the Solvent

2. Incorporating Solvation Effects into Density Functional Electronic Structure Calculations

3. DGauss: Density Functional — Gaussian Approach. Implementation and Applications

4. Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correction

5. Density‐functional thermochemistry. III. The role of exact exchange

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