DFT studies on vibrational and electronic spectra, HOMO-LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate. [PDF]
J Mol Struct, 2020 Mumit MA +5 more
europepmc +1 more source
Why Is the Mechanism Underlying the Chiral‐Induced Selectivity Effect Still Challenging?
Advanced Materials, EarlyView.The chiral‐induced spin selectivity (CISS) effect is observed in many experimental configurations and for different materials. However, there are theoretical challenges in attempting to explain those results. A qualitative framework for explaining all the results is presented.
Ron Naaman, Yossi Paltiel
wiley +1 more source
Advanced Materials, EarlyView.This work introduces an atomic‐level engineered bimetallic MOF Platform that resolves the inherent trade‐off between environmental stability and propulsion efficiency. By integrating robust Fe‐O bonds for hydrolysis resistance and enabling d‐orbital charge transfer (Fe3+→Cu2+) for enhanced photothermal conversion, the design achieves a highly durable ...
Senlin Rao +3 more
wiley +1 more source
Advanced Materials Interfaces, EarlyView.Spin‐coated films of the conjugated polymer F8T2 (poly (9,9‐dioctylfluorene‐alt‐bithiophene)) generate superoxide at the film‐medium interface, enabling precise delivery of reactive oxygen species (ROS) as visible‐light “ROS patches.” Coated surfaces drive rapid, localised cytotoxicity in MCF7 cancer monolayers under white light, providing a reagent ...
Joe Kaye +8 more
wiley +1 more source
Suppressing Metal–Molecule Charge Transfer With a Phosphorus Interlayer
Advanced Materials Interfaces, EarlyView.Phosphorus forms stable reconstructions with remarkable properties on various metal substrates. Here, using a spectroscopic approach, its role as an effective buffer layer on Cu(110) is demonstrated, preventing charge transfer to adsorbed Zn‐tetraphenylporphyrins (ZnTPP).
Mattia Bassotti +7 more
wiley +1 more source
Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies. [PDF]
Heliyon, 2020 Rahuman MH +4 more
europepmc +1 more source
Advanced Materials Technologies, EarlyView.We are reporting the first‐time investigation of DPP‐based Organic Field‐Effect Transistor (OFET) devices with high‐stability of signal response in both of ambient and aqueous conditions with PBS solution. ABSTRACT Diketopyrrolopyrrole (DPP)–based conjugated polymers show strong promise for electronic applications, including bioelectronic gas sensors ...
Chattarika Khamhanglit +6 more
wiley +1 more source
Chemically Doped Conductive Polymers for Wearable Health Monitoring
Advanced Materials Technologies, EarlyView.Among conductive polymers, poly(3,4‐ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS), polyaniline (PANI), and polypyrrole (PPy) are the most studied and applied. Chemical doping significantly boosts intrinsic conductivity and mechanical robustness.
Mengdi Zuo +5 more
wiley +1 more source
Sequential Ag doping of Au25 - atomically precise nanoclusters induces alternating positive and negative shifts of the HOMO-LUMO gap. [PDF]
Chem SciFagan JW +5 more
europepmc +1 more source
PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative. [PDF]
Heliyon, 2020 Sevvanthi S +4 more
europepmc +1 more source