Publications by authors named "G Mandelli"
In this perspective we deal with the challenge of investigating nuclear quantum effects in solvated and condensed phase molecular systems in a computationally affordable way. To this end, semiclassical methods are promising theoretical approaches, as we demonstrate through vibrational spectroscopy and reaction kinetics. We show that quantum vibrational features can be found in hydrates of carbonyl compounds and microsolvated amino acids, and we report quantum estimates of the low-temperature reaction rate constant of a unimolecular reaction taking place in a noble-gas matrix.
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- The study examined the effectiveness of different attachment types on the accuracy of dental rotational movements in patients using Invisalign clear aligners.
- The results showed that optimized attachments had the highest median accuracy (70%), followed by rectangular (65%) and no attachments (63%), but these differences were not statistically significant.
- Age was a predictor of accuracy, with older patients showing decreased effectiveness, highlighting the need for improvements in attachment configurations for better aligner performance.
Background: In patients with renal cell carcinoma (RCC) the role of the extent of tumor thrombus into the inferior vena cava (IVC) has never been addressed from a surgical and oncologic standpoint. This study aims to evaluate differences between level III-IV versus level I-II patients concerning peri- and postoperative morbidity, additional treatments and long-term oncological outcomes.
Patients And Methods: Overall, 40 patients with RCC underwent radical nephrectomy (RN) with IVC thrombectomy at a single European institution between 2010 and 2023.
Article Synopsis
- This study uses molecular dynamics simulations to explore how temperature affects kinetic properties in heavy atom tunneling reactions, specifically focusing on the Cope rearrangement of semibullvalene while incorporating nuclear quantum effects (NQEs).
- The research finds that NQEs significantly influence the temperature-dependent behavior of free energy barriers and reaction rates, contrasting with classical dynamics where the activation free energy shows minimal temperature dependence.
- Results reveal a transition in quantum effects from being restricted to zero point energy at higher temperatures to a regime dominated by tunneling at low temperatures, providing faster reaction rates; comparisons with experimental data and semi-classical theory show consistency in behavior across the temperature ranges.