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Degrading the key component of the inflammasome: development of an NLRP3 PROTAC.
Chem Commun (Camb)
January 2025
Pharmaceutical Institute, Pharmaceutical & Medicinal Chemistry, University of Bonn, An der Immenburg 4, 53121 Bonn, Germany.
This study explores PROTACs for NLRP3, the key player in innate immunity. We utilised a thiophene analogue of the NLRP3 inhibitor MCC950 and employed CuAAC chemistry for the assembly of PROTACs bearing various linkers and recruiting three different E3 ligases. Compounds were evaluated in bidirectional thermal stability studies with NLRP3 and E3 ligases.
View Article and Find Full Text PDFTheoretical Study on the Kinetics of Secondary Oxygen Addition Reactions for N-Butyl Radicals.
J Phys Chem A
January 2025
Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Frontiers Science Center of Molecule Intelligent Syntheses, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
Chemical kinetics for second oxygen addition reactions (·QOOH + O) of long-chain alkanes are of great importance in low-temperature combustion technologies. However, kinetic data for key reactions of ·QOOH + O systems are often difficult to obtain experimentally and are primarily estimated or calculated by using theoretical methods. In this work, barrier heights (BHs), reaction energies (Δs), and relative energies (REs) of stationary points for key reactions of two representative ·QOOH + O systems in the low-temperature oxidation of -butyl as well as pressure-dependent rate constants for the involved reactions are calculated with the high-level quantum chemical method CCSD(T)-F12b/CBS.
View Article and Find Full Text PDFSign of the Gap Temperature Dependence in CsPb(Br,Cl) Nanocrystals Determined by Cs-Rattler-Mediated Electron-Phonon Coupling.
J Phys Chem Lett
January 2025
Institut de Ciència de Materials de Barcelona, ICMAB-CSIC, Campus UAB, 08193 Bellaterra, Spain.
So far, the striking sign reversal in the near-ambient slope of the gap temperature dependence of colloidal CsPbCl perovskite nanocrystals (NCs) compared to its Br counterpart remains unresolved. Pure bromide NCs exhibit a linear gap increase with increasing temperature, to which thermal expansion and electron-phonon interaction equally contribute. In contrast, the temperature slope for the chlorine compound gap is clearly negative.
View Article and Find Full Text PDFThe Best of Both Worlds: ΔDFT Describes Multiresonance TADF Emitters with Wave-Function Accuracy at Density-Functional Cost.
J Phys Chem Lett
January 2025
Mulliken Center for Theoretical Chemistry, Clausius Institute for Physical and Theoretical Chemistry, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany.
With their narrow-band emission, high quantum yield, and good chemical stability, multiresonance thermally activated delayed fluorescence (MR-TADF) emitters are promising materials for OLED technology. However, accurately modeling key properties, such as the singlet-triplet (ST) energy gap and fluorescence energy, remains challenging. While time-dependent density functional theory (TD-DFT), the workhorse of computational materials science, suffers from fundamental issues, wave function-based coupled-cluster (CC) approaches, like approximate CC of second-order (CC2), are accurate but suffer from high computational cost and unfavorable scaling with system size.
View Article and Find Full Text PDFForming and compliance-free operation of low-energy, fast-switching HfOS/HfS memristors.
Nanoscale Horiz
January 2025
London Centre for Nanotechnology, 19 Gordon St, London, WC1H 0AH, UK.
We demonstrate low energy, forming and compliance-free operation of a resistive memory obtained by the partial oxidation of a two-dimensional layered van-der-Waals semiconductor: hafnium disulfide (HfS). Semiconductor-oxide heterostructures are achieved by low temperature (<300 °C) thermal oxidation of HfS under dry conditions, carefully controlling process parameters. The resulting HfOS/HfS heterostructures are integrated between metal contacts, forming vertical crossbar devices.
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