Blar i Department of Chemistry, Bioscience and Environmental Engineering (TN-IKBM) på tidsskrift "Cybernetics and Information Technologies (CIT)"
Viser treff 1-1 av 1
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Finite-temperature single molecule vibrational dynamics from combined density functional tight binding extended lagrangian dynamics simulations and time series analysis
(Peer reviewed; Journal article, 2020)Combining a computationally efficient and affordable molecular dynamics approach, based on atom-centered density matrix propagation scheme, with the density functional tight binding semiempirical quantum ...