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Metamorphosis of a Commodity Plastic like PVC to Efficient Catalytic Single-Chain Nanoparticles
(Wiley, 2023-11)
We perform the conversion of a commodity plastic of common use in pipes, window frames, medical devices, flexible hoses, etc. like polyvinyl chloride (PVC) to single-chain nanoparticles (SCNPs). SCNPs are versatile, ...
Atomistic molecular simulations of Aβ-Zn conformational ensembles
(Wiley, 2024-01)
The amyloid-forming Aβ peptide is able to interact with metal cations to form very stable complexes that influence fibril formation and contribute to the onset of Alzheimer's disease. Multiple structures of peptides derived ...
Electrochemical hydrogenation of NO and CO: Differences and similarities from a computational standpoint
(Elsevier, 2023-12)
Electrolyzers can help in restoring the balance to the biogeochemical cycles of carbon and nitrogen while producing valuable chemical compounds. Before that happens on a global scale, various hurdles need to be overcome, ...
Disappearance of Melt Memory Effect with Comonomer Incorporation in Isodimorphic Random Copolyesters
(ACS, 2023-10)
Melt memory effects in polymer crystallization have attracted much attention in the past few years. Although progress has been made in understanding how the chemical structure of polymers can affect melt memory, there are ...
Fast correction of errors in the DFT-calculated energies of gaseous nitrogen-containing species
(Wiley, 2021-03-03)
Modeling adsorption phenomena on surfaces by DFT calculations often involves substantial errors, resulting in inaccurate predictions of catalytic activities. Such errors partly stem from the inaccurate description of the ...
Rules governing metal coordination in Aβ–Zn(ii) complex models from quantum mechanical calculations
(RSC, 2023-10)
Transition metals directly contribute to the neurotoxicity of the aggregates of the amyloid-forming Aβ peptide. The understanding and rationalization of the coordination modes of metals to Aβ amyloid is, therefore, of ...
The Debye’s model for the dielectric relaxation of liquid water and the role of cross-dipolar correlations. A MD-simulations study
(AIP, 2023-10)
By means of massive (more than 1.2 · 106 molecules) molecular dynamics simulations at 300 K we have disentangled self- and cross-dipolar contributions to the dielectric relaxation of liquid water that cannot be experimentally ...
Influence of Tartrate Ligand Coordination over Luminescence Properties of Chiral Lanthanide-Based Metal–Organic Frameworks
(MDPI, 2022-11-13)
The present work reports on a detailed discussion about the synthesis, characterization, and luminescence properties of three pairs of enantiopure 3D metal–organic frameworks (MOFs) with general formula {[Ln2(L/D-tart)3( ...
Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering
(ACS, 2021-05-07)
Our recent work demonstrates that certain flavoproteins can catalyze the redox activation of Pt(IV) prodrug complexes under light irradiation. Herein, we used site-directed mutagenesis on the mini singlet oxygen generator ...
Influence of chain topology on gel formation and direct ink printing of model linear and star block copolymers with poly(ethylene oxide) and poly(ε-caprolactone) semi-crystalline blocks
(Elsevier, 2023-12-11)
In this work, a set of well-defined linear triblock copolymers and star block copolymers (3 and 4-arms) with semi crystalline blocks consisting of poly(ethylene oxide) (PEO) and poly(epsilon-caprolactone) (PCL), synthesized ...