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Title: Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory

Authors:
 [1];  [2];  [2];  [3];  [1]
  1. Van‘t Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904 1098X Amsterdam The Netherlands
  2. School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive NW Atlanta Georgia 30332 US
  3. Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam, De Boelelaan 1083 1081 HV Amsterdam The Netherlands
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1388630
DOE Contract Number:  
SC0012577
Resource Type:
Journal Article
Journal Name:
Chemistry - A European Journal
Additional Journal Information:
Journal Volume: 22; Journal Issue: 50; Related Information: UNCAGE-ME partners with Georgia Institute of Technology (lead); Lehigh University; Oak Ridge National Laboratory; University of Alabama; University of Florida; University of Wisconsin; Washington University in St. Louis; Journal ID: ISSN 0947-6539
Publisher:
ChemPubSoc Europe
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), defects, membrane, carbon capture, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Heinen, Jurn, Burtch, Nicholas C., Walton, Krista S., Fonseca Guerra, Célia, and Dubbeldam, David. Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory. United States: N. p., 2016. Web. doi:10.1002/chem.201603895.
Heinen, Jurn, Burtch, Nicholas C., Walton, Krista S., Fonseca Guerra, Célia, & Dubbeldam, David. Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory. United States. doi:10.1002/chem.201603895.
Heinen, Jurn, Burtch, Nicholas C., Walton, Krista S., Fonseca Guerra, Célia, and Dubbeldam, David. Wed . "Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory". United States. doi:10.1002/chem.201603895.
@article{osti_1388630,
title = {Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory},
author = {Heinen, Jurn and Burtch, Nicholas C. and Walton, Krista S. and Fonseca Guerra, Célia and Dubbeldam, David},
abstractNote = {},
doi = {10.1002/chem.201603895},
journal = {Chemistry - A European Journal},
issn = {0947-6539},
number = 50,
volume = 22,
place = {United States},
year = {2016},
month = {11}
}

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