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Trends in the oxygen adsorption energy derived from the thermodynamic potential model for the oxygen evolution reaction Vrije Universiteit Brussel

Isabela-Costinela Man, Ionut Tranca

Across the last years, substantial efforts were done to understand the limitations of the oxygen evolution reaction (OER) catalysts and to develop robust ones such as to solve the efficiency problem in water splitting. Fundamental understanding represents a pathway towards designing superior catalysts. In this direction, several descriptors (ηTD, ESSI, Gmax(η)) have been derived based on the adsorption energies of the OER intermediate ...

Triple-chain boron clusters: lengthening via phosphorus doping and enhancing stability through {P} by {CH} substitution KU Leuven

Minh Nguyen
This theoretical study presents novel insights into the doping of boron clusters with an increasing number of dopant atoms, ranging from 1 to 4, that preserve the integrity of the original boron framework. The triple-chain forms of clusters B10 and B16 remain unchanged upon sequential addition of P atoms, showcasing a perfect isolobal substitution of {P} with {CH}. Similarities in the number of delocalized electrons are observed between pure and ...

Autoinflammatory patients with Golgi-trapped CDC42 exhibit intracellular trafficking defects leading to STING hyperactivation and ER stress KU Leuven

Selket Delafontaine, Isabelle Meyts
Most autoinflammatory diseases are caused by mutations in innate immunity genes. Previously, four variants in the RHO GTPase CDC42 were discovered in patients affected by syndromes generally characterized by neonatal-onset of cytopenia and auto-inflammation, including hemophagocytic lymphohistiocytosis and rash in the most severe form (NOCARH syndrome). However, the mechanisms responsible for these phenotypes remain largely elusive. Here, we ...

Boron-doped scandium clusters B@Scn-1-/0/+ with n=2-13: uncovering the smallest endohedrally doped cages KU Leuven

Minh Nguyen
A comprehensive study using density functional theory with the PBE functional and the Def2-TZVP basis set investigates the pure Sc n +/0/- and doped Sc n-1B+/0/- clusters with n = 1-13 in three charged states. B@Sc6 +/0/- clusters emerge as the smallest doped cages identified so far, distinguished by their near-perfect octahedral geometry, with a B atom centrally enclosed in the Sc6 +/0/- cages. Structural analysis reveals size-dependent trends, ...

Electric field enhances the electronic and diffusion properties of penta-graphene nanoribbon anodes in lithium-ion batteries KU Leuven

Minh Nguyen
Enhancement of the ionic conductivity and reduction of diffusion barriers of lithium-ion batteries are crucial for improving the performance of the fast-growing energy storage devices. Recently, the fast-charging capability of commercial-like lithium-ion anodes with the smallest modification of the current manufacturing technology has been of great interest. We used first principles methods computations with density functional theory and the ...

The genetics of amyotrophic lateral sclerosis KU Leuven

Melissa Nijs, Philip Van Damme
PURPOSE OF REVIEW: Amyotrophic lateral sclerosis (ALS) has a strong genetic basis, but the genetic landscape of ALS appears to be complex. The purpose of this article is to review recent developments in the genetics of ALS. RECENT FINDINGS: Large-scale genetic studies have uncovered more than 40 genes contributing to ALS susceptibility. Both rare variants with variable effect size and more common variants with small effect size have been ...

Enhancing Origin Prediction Vrije Universiteit Brussel

Kazutaka Nakasone, Makoto Nishimori, Masakazu Shinohara, Mitsuru Takami, Kimitake Imamura, Taku Nishida, Akira Shimane, Yasushi Oginosawa, Yuki Nakamura, Yasuteru Yamauchi, et al.

BACKGROUND: Several algorithms can differentiate inferior axis premature ventricular contractions (PVCs) originating from the right side and left side on 12-lead electrocardiograms (ECGs). However, it is unclear whether distinguishing the origin should rely solely on PVC or incorporate sinus rhythm (SR).

AIMS: We compared the Dual-Rhythm model (incorporating both SR and PVC) to the PVC model (using PVC alone), and quantified the ...

Distance-dependent neuromodulation effect during thermal ablation for atrial fibrillation Vrije Universiteit Brussel

Kazutaka Nakasone, Kaoru Tanaka, Alvise Del Monte, Domenico Giovanni Della Rocca, Luigi Pannone, Sahar Mouram, María Cespón-Fernández, Ioannis Doundoulakis, Lorenzo Marcon, Charles Audiat, et al.

Introduction: Thermal atrial fibrillation (AF) ablation exerts an additive treatment effect on the cardiac autonomic nervous system (CANS). This effect is mainly reported during ablation of the right superior pulmonary vein (RSPV), modulating the right anterior ganglionated plexus (RAGP), which contains parasympathetic innervation to the sinoatrial node in the epicardial fat pad between RSPV and superior vena cava (SVC). However, a variable ...

Tube-like Gold Clusters M2@Au17 q (M = W, Mo; q=0, ±1): Structure, Electronic Property, and Optical Nonlinearity KU Leuven

Minh Nguyen
Density functional theory (DFT) calculations are carried out to determine the geometries and electronic and nonlinear optical (NLO) properties of the doubly doped gold clusters in three charge states M2 @ Au17 q with M = W, Mo and q = 0, ±1. At their lowest-lying equilibrium structures, the impurities that are vertically encapsulated inside a cylindrical gold framework, significantly enhance the stability and modify properties of the host. The ...

Amivantamab plus lazertinib versus osimertinib in first-line EGFR-mutant advanced non-small-cell lung cancer with biomarkers of high-risk disease: a secondary analysis from MARIPOSA KU Leuven

Christophe Dooms
BACKGROUND: Amivantamab-lazertinib significantly prolonged progression-free survival (PFS) versus osimertinib in patients with epidermal growth factor receptor (EGFR)-mutant advanced non-small-cell lung cancer [NSCLC; hazard ratio (HR) 0.70; P < 0.001], including those with a history of brain metastases (HR 0.69). Patients with TP53 co-mutations, detectable circulating tumor DNA (ctDNA), baseline liver metastases, and those without ctDNA ...