AISD HOMO-LUMO

Blanchard, Andrew; Gounley, John; Bhowmik, Debsindhu; Yoo, Pilsun; Irle, Stephan

doi:10.13139/ORNLNCCS/1869409

Title: AISD HOMO-LUMO

Dataset
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Abstract

Molecules with HOMO-LUMO gap calculated using DFTB. The molecules are a subset of a dataset generated for previous work (https://www.biorxiv.org/content/10.1101/2021.12.10.471928v1), which augmented the Enamine REAL database (https://enamine.net/). Molecules may be available for purchase through Enamine.

Authors:

Blanchard, Andrew; Gounley, John; Bhowmik, Debsindhu; Yoo, Pilsun; Irle, Stephan

ORNL-OLCF

Publication Date:: Wed May 25 04:00:00 UTC 2022

DOE Contract Number:: AC05-00OR22725

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: Office of Science (SC); Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

OSTI Identifier:: 1869409

DOI:: https://doi.org/10.13139/ORNLNCCS/1869409

Citation Formats


                    Blanchard, Andrew, Gounley, John, Bhowmik, Debsindhu, Yoo, Pilsun, and Irle, Stephan. AISD HOMO-LUMO.  United States: N. p., 2022. 
        Web.  doi:10.13139/ORNLNCCS/1869409.

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                    Blanchard, Andrew, Gounley, John, Bhowmik, Debsindhu, Yoo, Pilsun, & Irle, Stephan. AISD HOMO-LUMO.  United States.  doi:https://doi.org/10.13139/ORNLNCCS/1869409

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                    Blanchard, Andrew, Gounley, John, Bhowmik, Debsindhu, Yoo, Pilsun, and Irle, Stephan. 2022.  
"AISD HOMO-LUMO".  United States.  doi:https://doi.org/10.13139/ORNLNCCS/1869409.  https://www.osti.gov/servlets/purl/1869409. Pub date:Wed May 25 04:00:00 UTC 2022

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@article{osti_1869409,

  title        = {AISD HOMO-LUMO},

  author       = {Blanchard, Andrew and Gounley, John and Bhowmik, Debsindhu and Yoo, Pilsun and Irle, Stephan},

  abstractNote = {Molecules with HOMO-LUMO gap calculated using DFTB. The molecules are a subset of a dataset generated for previous work (https://www.biorxiv.org/content/10.1101/2021.12.10.471928v1), which augmented the Enamine REAL database (https://enamine.net/). Molecules may be available for purchase through Enamine.},

  doi          = {10.13139/ORNLNCCS/1869409},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 25 04:00:00 UTC 2022},

  month        = {Wed May 25 04:00:00 UTC 2022}

}

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DOI: https://doi.org/10.13139/ORNLNCCS/1869409

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