Computational Chemistry and Nanomaterial

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• Novel Boron Nitride MXenes as Promising Energy Storage Materials

  Muraleedharan, M. G. (Creator) & Kent, P. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Jun 14 2022

  DOI: 10.13139/ORNLNCCS/1871170

  Dataset

• GDB-9-Ex: Quantum chemical prediction of UV/Vis absorption spectra for GDB-9 molecules

  Lupo Pasini, M. (Creator), Yoo, P. (Creator), Mehta, K. (Creator) & Irle, S. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Nov 22 2022

  DOI: 10.13139/OLCF/1890227

  Dataset

• ORNL_AISD_NiNb

  Jung, G. (Creator), Lupo Pasini, M. (Creator) & Irle, S. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Oct 11 2022

  DOI: 10.13139/OLCF/1890159

  Dataset

• AISD HOMO-LUMO

  Blanchard, A. E. (Creator), Gounley, J. (Creator), Bhowmik, D. (Creator), Yoo, P. (Creator) & Irle, S. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), May 25 2022

  DOI: 10.13139/ORNLNCCS/1869409

  Dataset

• ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules

  Lupo Pasini, M. (Creator), Mehta, K. (Creator), Yoo, P. (Creator) & Irle, S. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Jan 12 2023

  DOI: 10.13139/OLCF/1907919

  Dataset