Advanced Materials Technologies, EarlyView.ABSTRACT Molybdenum disulfide (MoS2) has attracted attention as a promising material due to the growing demand for environmentally friendly, cost‐effective, and efficient water treatment techniques. With its physicochemical characteristics, this stratified bidimensional material allows it to be highly effective in adsorption and catalytic performance ...
Pariksha Bishnoi +4 more
wiley +1 more source
Understanding Interfacial Photoswitching Mechanisms in Atomically‐Thin TMD‐Spiropyran Hybrids
Advanced Materials Technologies, EarlyView.Photochromic molecules can effectively modulate the optoelectronic properties of atomically thin transition metal dichalcogenide semiconductors. Spiropyran that switches its chemical configuration upon alternating UV and visible irradiation enables light‐programmable optoelectronic devices.
Sewon Park +8 more
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Homo-lumo energy gap analysis of alkyl viologen with a positively charged aromatic ring [PDF]
, 2010 In order to confirm the effects of positive charges of alkyl viologens (CnVCn, n = 3, 5, 7 and 9) with aromatic rings, the changes in the HOMO-LUMO energy gap have been studied using the cyclic-voltammetry, the UV-visible spectra, and the calculations of
H K Shin +4 more
core
Advanced Materials Technologies, EarlyView.A sustainable polymer–carbon nanotube bilayer enables efficient near‐infrared photodetection in a simple lateral planar p–n junction thin‐film architecture. Thermal side‐chain cleavage enhances interfacial coupling, shifts the dominant photoresponse from 800 to 1000 nm, and substantially improves device performance.
Jenner H. L. Ngai +3 more
wiley +1 more source
Kinetic Study of Reaction between Allyl Compounds of Mg and Ethylene: Computational Investigation [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2017 The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic ...
Elahe Rajaeian, Avat (Arman) Taherpour
doaj
A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO-LUMO, MEPs/ESPs and thermodynamic properties. [PDF]
Polym Bull (Berl), 2023 Singh JS, Khan MS, Uddin S.
europepmc +1 more source
Advanced Optical Materials, EarlyView.Magnetoluminescent (ML) diradicals exhibit field‐dependent emission due to magnetic field‐dependent spin state populations and spin‐dependent emission properties. In this work, quantum chemical calculations applied to the first reported ML diradical provide evidence of the different deactivation pathways of the excited singlet and triplet states and ...
Fatemeh Mamusi +3 more
wiley +1 more source
Spectroscopic Characterizations and DFT Calculations of Olanzapine: Thermochemistry, HOMO-LUMO, FT-IR, MEP, and Hirshfeld Surface (HS) Analyses [PDF]
Olanzapine (OZ) was investigated quantum chemically using the Density Functional Theory (DFT) approach, and its surface was analyzed spectrochemically. To obtain the optimized structure, which serves as the basis for all other calculations, the LanL2DZ ...
KEBİROĞLU, Mehmet Hanifi, AK, Fermin
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Driving the Emission Towards Blue by Controlling the HOMO-LUMO Energy Gap in BF2 -Functionalized 2-(Imidazo[1,5-a]pyridin-3-yl)phenols. [PDF]
Chemistry, 2021 Colombo G +4 more
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Lead‐Free Chiral Hybrid Metal Halides for Circularly Polarized Light‐Emitting Diodes
Advanced Optical Materials, EarlyView.Lead‐free chiral hybrid metal halides provide a versatile platform for realizing chiroptical responses through chiral modulation of metal–halide frameworks with diverse dimensionalities, induces inversion‐symmetry breaking and enables dissymmetric excited‐state transitions toward efficient circularly polarized luminescence and electroluminescence. This
Kun Zhu, Li Wan
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