Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study
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DOI: 10.1007/s00214-020-02694-w
Abstract: Seven different density functionals, including GGAs, meta-GGAs, hybrids and range-separated hybrids, and considering Grimme’s empirical dispersion correction (M06-L, M06-2X, PBE0, B3LYP, B3LYP-D3, CAM-B3LYP, ωB97X) have been tested for their performance in the prediction of molecular… read more here.
Keywords: complex versus; versus water; study; arsenoplatin complex ... See more keywords
Complex versus simple models: ion-channel cardiac toxicity prediction
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DOI: 10.7717/peerj.4352
Abstract: There is growing interest in applying detailed mathematical models of the heart for ion-channel related cardiac toxicity prediction. However, a debate as to whether such complex models are required exists. Here an assessment in the… read more here.
Keywords: complex versus; cardiac toxicity; ion channel; simple models ... See more keywords