Structure Prediction of Epitaxial Organic Interfaces with Ogre, Demonstrated for Tetracyanoquinodimethane (TCNQ) on Tetrathiafulvalene (TTF)

Moayedpour, Saeed; Bier, Imanuel; Wen, Wen; Dardzinski, Derek; Isayev, Olexandr; Marom, Noa

doi:10.1021/acs.jpcc.3c02384

Structure Prediction of Epitaxial Organic Interfaces with Ogre, Demonstrated for Tetracyanoquinodimethane (TCNQ) on Tetrathiafulvalene (TTF)

Journal Article · 22 May 2023 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.3c02384· OSTI ID:2423100

Moayedpour, Saeed ^[1]; ^[2]; Wen, Wen ^[1]; Dardzinski, Derek ^[2]; ^[1]; ^[3]

Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States
Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States
Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States; Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States; Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 2423100

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 21 Vol. 127; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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