Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water-Reference-Cited by-同舟云学术

Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water

Published:2011-04-28 Issue:20 Volume:115 Page:6790-6805
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Goyal Puja¹,Elstner Marcus²,Cui Qiang¹

Affiliation:

1. Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States

2. Institute of Physical Chemistry, Karlsruhe Institute of Technology, Kaiserstrasse 12, 76131 Karlsruhe, Germany

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp202259c

Reference76 articles.

1. On the development of proton conducting polymer membranes for hydrogen and methanol fuel cells

2. Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations

3. The barrier for proton transport in aquaporins as a challenge for electrostatic models: The role of protein relaxation in mutational calculations

4. Proton Transfer in Carbonic Anhydrase Is Controlled by Electrostatics Rather than the Orientation of the Acceptor

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