Advanced Science, EarlyView.The AAA+ ATPase Valosin‐containing protein (VCP/p97) regulates protein homeostasis by unfolding ubiquitinated substrates. Here, we describe UTE‐156, a novel irreversible covalent inhibitor that modifies Cys522 in the D2 ATPase motor domain. Although its pharmacochemical limitations preclude immediate therapeutic use, UTE‐156 serves as a valuable ...
Daniela Tamayo‐Jaramillo +8 more
wiley +1 more source
Elucidation of the Ro-Vibrational Band Structures in the Silicon Tetrafluoride Spectra from Accurate Ab Initio Calculations. [PDF]
MoleculesEgorov O, Rey M.
europepmc +1 more source
Phase Diagrams and Piezoelectric Properties of Wurtzite Al1−x−yScxGdyN Heterostructural Alloys
Advanced Science, EarlyView.This study demonstrates ferroelectricity and piezoelectric properties improvement of quaternary wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films, guided by density functional theory calculations. Wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films have a high optical bandgap, enhanced piezoelectric ...
Julia L. Martin +11 more
wiley +1 more source
Spontaneous and Piezo Polarization Versus Polar Surfaces: Fundamentals and Ab Initio Calculations. [PDF]
Materials (Basel)Strak P +7 more
europepmc +1 more source
Nanoscale Spatial Organization of ARC High‐ and Low‐Order Assemblies at Excitatory Synapses
Advanced Science, EarlyView.ARC (Activity‐Regulated Cytoskeleton‐Associated protein) mediates synaptic plasticity by forming nanoscale assemblies in neurons. Using super‐resolution microscopy and time‐resolved anisotropy with targeted tagging, the study reveals low‐order ARC assemblies at synapses colocalizing with AMPARs, semi‐circular structures at endocytic zones, and 60–80 nm
Martina Damenti +13 more
wiley +1 more source
HNO Dimerization as a Chemical Reference Standard for N<sub>2</sub>O Isotopomer Ratio: Ab Initio Calculations, Formation Kinetics, and Frequency Comb Spectroscopy. [PDF]
J Am Chem SocSadiek I +3 more
europepmc +1 more source
Advanced Science, EarlyView.This work presents a 3D Sb‐embedded hollow carbon nanofiber (Sb@HCF) host for ultra‐stable Na metal anodes. Experimental analyses and theoretical simulations clearly uncovers that in situ formed Na‐Sb alloy guides uniform Na deposition and serves as efficient ion transport highways. The Sb@HCF‐based cells achieve exceptional cycling stability in half‐,
Feng Han +9 more
wiley +1 more source
Combinatorial ab initio calculations and core spectroscopy unravel the electronic structure of nickel cobalt manganese oxide. [PDF]
Sci RepReents T +6 more
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Inhibiting the Laydown of Polymeric Carbon and Simultaneously Promoting Its Facile Burn-Off during the Industrial-Scale Production of Hydrogen with Nickel-Based Catalysts: Insights from Ab Initio Calculations. [PDF]
Nanomaterials (Basel), 2022 Ukpong AM.
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Lifshitz Transition in Correlated Topological Semimetals
Advanced Science, EarlyView.Theoretical calculations reveal that in YPtBi and GdPtBi, strong electronic correlations shift topological Dirac nodes away from the Fermi level by forming large hole pockets. This effect is sensitive to temperature and arises from interactions among 4d or 4f electrons, offering insights into Fermi surface engineering in quantum materials.
Byungkyun Kang +4 more
wiley +1 more source