Publications by authors named "G Drabik"
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.
Spina bifida is a congenital condition that often leads to significant urological complications, including an increased risk of kidney and bladder stones. Performing percutaneous nephrolithotomy (PCNL) on patients with spina bifida presents unique challenges due to the anatomical deformities. We present a case of a spina bifida patient with right staghorn stone and bladder stones in a previously augmented bladder.
View Article and Find Full Text PDFConvergence to the complete basis set (CBS) limit is analyzed for the problem of spin-state energetics in mononuclear first-row transition metal (TM) complexes by taking under scrutiny a benchmark set of 18 energy differences between spin states for 13 chemically diverse TM complexes. The performance of conventional CCSD(T) and explicitly correlated CCSD(T)-F12a/b calculations in approaching the CCSD(T)/CBS limits is systematically studied. An economic computational protocol is developed based on the CCSD-F12a approximation and (here proposed) modified scaling of the perturbative triples term (T#).
View Article and Find Full Text PDFIntroduction: Patients with stage 3 neuroblastoma (NBL) according to International Neuroblastoma Staging System (INSS) without MYCN amplification represent a heterogenous group with respect to disease presentation and prognosis.
Methods: Retrospective analysis of 40 stage 3 patients with NBL without MYCN amplification was performed. The prognostic value of age at diagnosis (under 18 vs over 18 months), International Neuroblastoma Pathology Classification (INPC) diagnostic category and presence of segmental or numerical chromosomes aberrations were evaluated, as well as biochemical markers.
A new species of AlippistrongylusDigiani and Kinsella, 2014, was found in the intestines of the elegant rice rat, Euryoryzomys nitidus, collected in the Amazon rainforest. These mammals were preserved in alcohol and archived in the Colección Científica de Mamíferos del Museo de Historia Natural de la Universidad Mayor de San Marcos and accessed for the observation and investigation for the diversity of their endo-parasites. A total of 857 worms were recovered from the 3 individuals examined.
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