A benchmark model that combines an embedded-cluster approach for ionic surfaces with wavefunction-based methods to predict the vibrational frequencies of molecules adsorbed on surfaces is presented. As a representative case, the adsorption of CO on the lowest index non-polar and most stable facet of CeO2, that is, (111) was studied. The CO harmonic vibrational frequencies were not scaled semiempirically but explicitly corrected for anharmonic effects, which amount to about 25 cm-1 with all tested methods.
View Article and Find Full Text PDFIntroduction: Transition of care from hospital to primary care has been recognised globally as a high-risk scenario for older patients' safety by the WHO. Indeed, sub-optimal care transitions are associated with increased mortality, morbidity and adverse events.Improving communication through timely and accurate clinical information transfer has been identified as a key component of optimal care transitions.
View Article and Find Full Text PDFJ Pain Symptom Manage
November 2024
Context: Reiki is a biofield therapy from Japan currently used in many US hospitals. Evidence supports Reiki's effectiveness for addressing cancer and treatment-related symptoms such as pain and anxiety. However, no study to date has assessed changes in nausea following Reiki received during infusion treatments or assessed patients from multiple healthcare locations.
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