"XTBDFT: Automated workflow for conformer searching of minima and ..."

Sibo Lin, Mohamed Elanany, Motaz Khawaji (2022)

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DOI: 10.1016/J.SOFTX.2022.101242

access: open

type: Journal Article

metadata version: 2023-02-10

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Sibo Lin, Mohamed Elanany, Motaz Khawaji:
XTBDFT: Automated workflow for conformer searching of minima and transition states powered by extended tight binding and density functional theory. SoftwareX 20: 101242 (2022)

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