Publications by authors named "M R Radon"
Article Synopsis
- Accurate prediction of spin-state energetics for transition metal complexes is crucial for understanding catalytic mechanisms and discovering new materials, but existing methods are often unreliable due to their strong dependency on the computational approach.
- A new benchmark set of spin-state energetics was created from experimental data of 17 transition metal complexes (Fe, Co, Mn, Ni), which helps establish reference values for comparing computational methods like DFT and coupled-cluster theories.
- The study found that the coupled-cluster CCSD(T) method is the most accurate, outperforming multireference methods, while certain double-hybrid DFT methods also showed promising results compared to commonly recommended DFT approaches that performed significantly worse.
UK guidelines for MR safety recommend that MRI departments refer to the implant manufacturer for advice regarding the MRI safety of scanning patients with an implantable medical device prior to scanning [1]. This process of assuring safety can be time consuming, leading to delays and potential cancellations of a patient's MRI. Furthermore, at times the implant cannot be identified, or the implant manufacturers cannot provide up to date MRI safety information.
View Article and Find Full Text PDFBackground And Objectives: Intraoperative MRI (iMRI) has been demonstrated to improve the extent of resection of pituitary neuroendocrine tumors resected using endoscopic endonasal approaches. We sought to establish if preoperative clinicoradiological parameters could be used to predict which patients are most likely to benefit from iMRI and thus allow more efficient use of this technology.
Methods: A prospectively maintained surgical database of all endoscopic pituitary tumor resections with iMRI guidance performed between May 2017 and September 2023 was accessed.
Background: Short-course partial brain radiotherapy ± chemotherapy for older patients with GBM extends survival but there is no validated evidence for prediction of individual risk of acute radiotherapy-related side effects.
Methods: This prospective multicentre observational trial recruited patients with newly diagnosed GBM aged ≥65 planned for cranial radiotherapy. Baseline MRI scans were analyzed for markers of brain resilience including relative total brain volume (ratio of cerebrospinal fluid (CSF) volume to total intracranial volume (TIV)) and their relationship to change in quality of life (QoL).
Accurate computational treatment of spin states for transition metal complexes, exemplified by iron porphyrins, lies at the heart of quantum bioinorganic chemistry, but at the same time represents a great challenge for approximate density functional theory (DFT) methods, which are predominantly used. Here, the accuracy of DFT methods for spin-state splittings in iron porphyrin is assessed by probing the ability to correctly predict the ground states for six Fe or Fe complexes experimentally characterized in solid state. For each case, molecular and periodic DFT calculations are employed to quantify the effect of porphyrin side substituents and the crystal packing effect (CPE) on the spin-state splitting.
View Article and Find Full Text PDF