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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:
Grant/Contract Number:
FG02-17ER16362
Type:
Publisher's Accepted Manuscript
Journal Name:
Chemistry - A European Journal
Additional Journal Information:
Journal Name: Chemistry - A European Journal; Journal ID: ISSN 0947-6539
Publisher:
Wiley Blackwell (John Wiley & Sons)
Sponsoring Org:
USDOE
Country of Publication:
Germany
Language:
English
OSTI Identifier:
1476941

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., 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.. 2018. "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 = ,
volume = ,
place = {Germany},
year = {2018},
month = {10}
}

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
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