Tailoring the Properties of Functional Materials With N‐Oxides
Advanced Functional Materials, EarlyView.The properties of materials bearing N‐oxide groups are often dominated by the polar N+─O− bond. It provides hydrophilicity, selective ion‐binding, electric conductivity, or antifouling properties. Many of the underlying mechanisms have only recently been discovered, and the interest in N‐oxide materials is rapidly growing.
Timo Friedrich +5 more
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Green Hydrothermal Synthesis of 5‑Phenyl-1H-tetrazole through Cycloaddition [3 + 2] Using Co(II) as Catalyst: Statistical Optimization by Response Surface Methodology (RSM) and DFT Calculations. [PDF]
ACS OmegaAlarcon-Gonzales Del Valle J +2 more
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Accurate and efficient linear scaling DFT calculations with universal applicability [PDF]
, 2015 Stephan Mohr +6 more
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Advanced Functional Materials, EarlyView.Gd‐doped BFO (BGFO) exhibits a ∼2‐order reduction in leakage current owing to its lowest content of oxygen vacancies. This leads to a ∼2.5‐fold increase in remnant polarization. These improvements in BGFO effectively boost charge separation and transportation, resulting in the greatest incident photon‐to‐current efficiency of 12.9 ± 0.73% and a ∼1.5 ...
Ming‐Wei Chu +7 more
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Half-metallic to ferromagnetic phase transition in CrSH monolayer using DFT+U and BO-MD calculations [PDF]
Akkarach Sukserm +2 more
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Sonochemical Synthesis of a Novel Nanoscale Lead(II) Coordination Polymer: Synthesis, Crystal Structure, Thermal Properties, and DFT Calculations of [Pb(dmp)(μ‐N3)(μ‐NO3)]n with the Novel Pb2(μ‐N3)2(μ‐NO3)2 Unit [PDF]
, 2011 Behrouz Shaabani +6 more
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Strain‐Activated Photo‐Dehalogenation Unlocks Low‐Energy One and Two‐Photon 3D Microfabrication
Advanced Functional Materials, EarlyView.5,14‐NMI‐Cz acts, conversely to its 7,10‐NMI‐Cz(7,10‐'dibromo‐2‐(2,6‐diisopropylphenyl)‐1H‐benzo[lmn]carbazolo[9,1‐bc][2,8]phenanthroline‐1,3(2H)‐dione) counterpart, as modular photoinitiator with panchromatic photoactivity, featuring a weak C–Br bond from geometric strain for efficient Type I & II initiation. These studies demonstrate applicability of
Kacper Piskorz +10 more
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Distinct 2D <i>p</i>(2 × 2) Sn/Cu(111) Superstructure at Low Temperature: Experimental Characterization and DFT Calculations of Its Geometry and Electronic Structure. [PDF]
Nanomaterials (Basel)Liang X, Luh DA, Cheng CM.
europepmc +1 more source
H‐Mediated Magnetic Interactions between Layers in a 2D MnII–Dicyanamide Polymer: Neutron Diffraction, DFT, and Quantum Monte Carlo Calculations [PDF]
, 2018 Béatrice Gillon +7 more
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Advanced Functional Materials, EarlyView.Molecular engineering of a nonconjugated radical polymer enables a significant enhancement of the glass transition temperature. The amorphous nature and tunability of the polymer, arising from its nonconjugated backbone, facilitates the fabrication of organic memristive devices with an exceptionally high yield (>95%), as well as substantial ...
Daeun Kim +14 more
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