Results 131 to 140 of about 24,331 (288)
Advanced Materials Technologies, EarlyView.Laser‐assisted synthesis enables rapid (within 1 h) and high‐yield (≥90%) production of Co‐MOFs with mesoporous structures, tunable magnetic and optical properties, and efficient adsorption of N2, CH4, and CO2 for low‐energy gas separation. DFT calculations elucidate the electronic structure and adsorption behavior.
Saliha Mutlu +10 more
wiley +1 more source
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
core +1 more source
The HOMO-LUMO Gap in Open Shell Calculations. Meaningful or meaningless?
, 2018 The HOMO – LUMO orbitals are central to the Frontier Molecular Orbital (FMO) Theory devised by Kenichi Fukui back in the fifties. The central tenet of the FMO theory resides on the idea that most of chemical reactivity is dominated by the interaction between these orbitals in an electron donor-acceptor pair, in which the most readily available ...
openaire +1 more source
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
, 2017 The diborene 1 was synthesized by reduction of a mixture of 1,2-di-9-anthryl-1,2-dibromodiborane(4) (6) and trimethylphosphine with potassium graphite.
Böhnke, Julian +38 more
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Graphene‐Based Wearable Textile Triboelectric Nanogenerators and Biomechanical Sensors
Advanced Materials Technologies, EarlyView.This study presents a wearable textile‐based triboelectric nanogenerator (T‐TENG) using sprayed graphene enhanced with a PVA adhesion layer. The graphene‐based electrode demonstrates high electrical conductivity and robustness to multiple bends. The fabricated T‐TENG provides stable and efficient output, with strong responsiveness to biomotion.
Hongyang Dang +4 more
wiley +1 more source
, 2019 Conducting polymers have received a lot of attention in various fields due to their tunable properties. Density functional theory (DFT) calculations were carried out to investigate the tunable nature of band gaps and HOMO and LUMO levels of polythiophene
Jayasundara, Saumya
core
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
wiley +1 more source
Luminescence and Photochromism in Lanthanide‐Doped Hackmanites
Advanced Optical Materials, EarlyView.Lanthanide‐doped lithium hackmanite derivatives are prepared utilizing a doped LiAlSiO4 precursor to modify luminescent and photochromic properties. Upon UV excitation, europium doping results in green Eu2+ persistent luminescence from shallow traps. Contrarily, samarium doping induces unusual near‐infrared photochromism.
Joshua Baggott +7 more
wiley +1 more source
Advanced Optical Materials, EarlyView.This work presents two MR‐TADF emitters, BINAP‐BN1 and BINAP‐BN2, based on a BINAP core and differing numbers of tCzBN units. Both emitters show similar solution photophysics, but distinct behavior in doped films, where BINAP‐BN1 exhibits higher photoluminescence quantum yield and suppressed aggregation‐induced emission broadening compared to BINAP‐BN2.
John Marques dos Santos +8 more
wiley +1 more source