S. A. Martins has contributed to the data acquisition of all the results provided with this manuscript. She has also given her input to the analysis and interpretation of the outcome of this study, and has contributed to the drafting and revision of the manuscript. S. F. Sousa has contributed to the design of the research presented with this manuscript. Additionally, he has also contributed to the interpretation and revision of the obtained data and to the critical revision of the paper and to the approval of submitted version.
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Full Paper
Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules
Article first published online: 1 MAR 2013
DOI: 10.1002/jcc.23264
Copyright © 2013 Wiley Periodicals, Inc.
Additional Information
How to Cite
Martins, S. A. and Sousa, S. F. (2013), Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules. J. Comput. Chem., 34: 1354–1362. doi: 10.1002/jcc.23264
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S. A. Martins has contributed to the data acquisition of all the results provided with this manuscript. She has also given her input to the analysis and interpretation of the outcome of this study, and has contributed to the drafting and revision of the manuscript. S. F. Sousa has contributed to the design of the research presented with this manuscript. Additionally, he has also contributed to the interpretation and revision of the obtained data and to the critical revision of the paper and to the approval of submitted version.
Publication History
- Issue published online: 25 APR 2013
- Article first published online: 1 MAR 2013
- Manuscript Accepted: 8 FEB 2013
- Manuscript Revised: 24 JAN 2013
- Manuscript Received: 23 NOV 2012
Funded by
- FCT. Grant Numbers: projects PTDC/QUI-QUI/100372/2008, Pest-C/EQB/LA0006/2011), SFRH/BD/46867/2008
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