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Title: Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution

Authors:
ORCiD logo [1];  [1];  [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]
  1. Organische Chemie I, Fakultät für Chemie und Biochemie, Ruhr-Universität Bochum, Universitätsstraße 150 44801 Bochum Germany
  2. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE Minneapolis Minnesota 55455-0431 USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1476941
Grant/Contract Number:  
FG02-17ER16362
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Chemistry - A European Journal
Additional Journal Information:
Journal Name: Chemistry - A European Journal Journal Volume: 24 Journal Issue: 60; Journal ID: ISSN 0947-6539
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
Germany
Language:
English

Citation Formats

Engelage, Elric, Schulz, Nils, Heinen, Flemming, Huber, Stefan M., Truhlar, Donald G., and Cramer, Christopher J. Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution. Germany: N. p., 2018. Web. doi:10.1002/chem.201803652.
Engelage, Elric, Schulz, Nils, Heinen, Flemming, Huber, Stefan M., Truhlar, Donald G., & Cramer, Christopher J. Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution. Germany. doi:10.1002/chem.201803652.
Engelage, Elric, Schulz, Nils, Heinen, Flemming, Huber, Stefan M., Truhlar, Donald G., and Cramer, Christopher J. Tue . "Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution". Germany. doi:10.1002/chem.201803652.
@article{osti_1476941,
title = {Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution},
author = {Engelage, Elric and Schulz, Nils and Heinen, Flemming and Huber, Stefan M. and Truhlar, Donald G. and Cramer, Christopher J.},
abstractNote = {},
doi = {10.1002/chem.201803652},
journal = {Chemistry - A European Journal},
number = 60,
volume = 24,
place = {Germany},
year = {Tue Oct 09 00:00:00 EDT 2018},
month = {Tue Oct 09 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 9, 2019
Publisher's Accepted Manuscript

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Works referenced in this record:

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

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
journal, May 2009

  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
  • DOI: 10.1021/jp810292n

van der Waals Volumes and Radii
journal, March 1964

  • Bondi, A.
  • The Journal of Physical Chemistry, Vol. 68, Issue 3, p. 441-451
  • DOI: 10.1021/j100785a001