Computation-Ready Experimental MOFs (CoRE MOFs)

Chung, Yongchul

doi:10.11578/1118280

Title: Computation-Ready Experimental MOFs (CoRE MOFs)

Authors:

Chung, Yongchul

Northwestern University

Publication Date:: Fri Feb 07 00:00:00 EST 2014

DOE Contract Number:: AC02-05CH11231; FGo2-12ER16362

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: Northwestern University; Georgia Institute of Technology

OSTI Identifier:: 1118280

DOI:: https://doi.org/10.11578/1118280

Citation Formats


                    Chung, Yongchul. Computation-Ready Experimental MOFs (CoRE MOFs).  United States: N. p., 2014. 
        Web.  doi:10.11578/1118280.

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                    Chung, Yongchul. Computation-Ready Experimental MOFs (CoRE MOFs).  United States.  doi:https://doi.org/10.11578/1118280

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                    Chung, Yongchul. 2014.  
"Computation-Ready Experimental MOFs (CoRE MOFs)".  United States.  doi:https://doi.org/10.11578/1118280.  https://www.osti.gov/servlets/purl/1118280. Pub date:Fri Feb 07 00:00:00 EST 2014

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@article{osti_1118280,

  title        = {Computation-Ready Experimental MOFs (CoRE MOFs)},

  author       = {Chung, Yongchul},

  abstractNote = {},

  doi          = {10.11578/1118280},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Feb 07 00:00:00 EST 2014},

  month        = {Fri Feb 07 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.11578/1118280

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Works referenced in this record:

Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2019 Dataset
dataset, January 2019

Chung, Yongchul G.; Haldoupis, Emmanuel; Bucior, Benjamin J.
Zenodo
https://doi.org/10.5281/zenodo.3227659

Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory
journal, November 2016

Nazarian, Dalar; Camp, Jeffrey S.; Chung, Yongchul G.
Chemistry of Materials, Vol. 29, Issue 6
https://doi.org/10.1021/acs.chemmater.6b04226

Computation-Ready, Experimental Metal–Organic Frameworks
dataset, January 2014

Chung, Yongchul G.; Camp, Jeffrey; Haranczyk, Maciej
Zenodo
https://doi.org/10.5281/zenodo.3228673

A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks
journal, January 2016

Nazarian, Dalar; Camp, Jeffrey S.; Sholl, David S.
Chemistry of Materials, Vol. 28, Issue 3
https://doi.org/10.1021/acs.chemmater.5b03836

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Over 14 000 porous, three-dimensional metal-organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal-Organic Framework Database (CoRE MOF Database). The updated database includes additional structures that were contributed by CoRE MOF users, obtained from updates of the Cambridge Structural Database and a Web of Science search, and derived through semiautomated reconstruction of disordered structures using a topology-based crystal generator. In addition, value is added to the CoRE MOF database through new analyses that can speed up future nanoporous materials discovery activities, including open metal site detection and duplicate searches. Crystal structuresmore »« less
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Similar Records

Title: Computation-Ready Experimental MOFs (CoRE MOFs)

Citation Formats

Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2019 Dataset dataset, January 2019

Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory journal, November 2016

Computation-Ready, Experimental Metal–Organic Frameworks dataset, January 2014

A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks journal, January 2016

Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2019 Dataset
dataset, January 2019

Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory
journal, November 2016

Computation-Ready, Experimental Metal–Organic Frameworks
dataset, January 2014

A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks
journal, January 2016