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XTBDFT: Automated workflow for conformer searching of minima and transition states powered by extended tight binding and density functional theory.
Sibo Lin
Mohamed Elanany
Motaz Khawaji
Published in:
SoftwareX (2022)
Keyphrases
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lower bound
semi automated
scale space
computational model
worst case
theoretical framework
fully automated
initial state
case study
np hard
search strategies
state transition
intelligent search