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DFTB Parametrization at the Example of Platinum—Implementation, Validation and Practical Considerations

open access: yesJournal of Computational Chemistry, Volume 47, Issue 7, March 15, 2026.
Development and comprehensive validation of 3ob‐compatible DFTB3 parameters for platinum, enabling efficient and reliable simulations of a wide range of Pt‐containing systems. ABSTRACT Practical considerations for the parametrization of the transition metal platinum within the third‐order density‐functional tight‐binding (DFTB3) method are presented ...
Felix R. S. Purtscher   +4 more
wiley   +1 more source

Kynurenine mediates the chemotherapy-induced intestinal toxicity through modulation of gut microbiota. [PDF]

open access: yesNat Commun
Xie H   +13 more
europepmc   +1 more source

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