Applications of Polarizable Continuum Models To Determine Accurate Solution-Phase Thermochemical Values Across a Broad Range of Cation Charge – The Case of U(III

Applications of Polarizable Continuum Models To Determine Accurate Solution-Phase Thermochemical Values Across a Broad Range of Cation Charge – The Case of U(III–VI)

Published:2014-12-19 Issue:1 Volume:11 Page:55-63
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Parmar Payal¹,Samuels Alex¹,Clark Aurora E.¹

Affiliation:

1. Department of Chemistry and the Materials Science and Engineering Program, Washington State University, Pullman, Washington 99164, 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/ct500530q

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4. New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

5. Quantum Mechanical Continuum Solvation Models

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