Results 51 to 60 of about 176,963 (294)

Exploring the Impacts of Substitution Position on Structural, Electronic, and Energetic Characteristics of Selected Chalcone Derivatives by DFT Method: A Quantum Computational Research

open access: yesCumhuriyet Science Journal
Chalcone derivatives are frequently utilized as a versatile scaffold in molecular design studies due to their broad-spectrum activities. Structural modification studies applied to increase their biological activities to a remarkable level reveal the ...
Sümeyya Serin
doaj   +1 more source

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

open access: yesAdvanced Functional Materials, EarlyView.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger   +10 more
wiley   +1 more source

Selective Benzene Capture by Metal‐Organic Frameworks

open access: yesAdvanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) hold significant potential for capturing benzene from air emissions and hydrocarbon mixtures in liquid phases. This capability stems from their precisely engineered structures, versatile chemistries, and diverse binding interactions.
Zongsu Han   +4 more
wiley   +1 more source

Flexibility and Dynamicity Enhances and Controls Supramolecular Self‐Assembly of Zinc(II) Metallogels

open access: yesAdvanced Functional Materials, EarlyView.
Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler   +10 more
wiley   +1 more source

Modulating Electrochemical CO2 Reduction Pathways via Interfacial Electric Field

open access: yesAdvanced Functional Materials, EarlyView.
Engineering interfacial electric fields in Cu/ITO electrodes enables precise control of CO2 reduction pathways. Charge transfer from Cu to ITO generates positively charged Cu species that steer selectivity from ethylene toward methane. This work demonstrates how interfacial electric‐field modulation can direct reaction intermediates and transform ...
Mahdi Salehi   +7 more
wiley   +1 more source

Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)

open access: yesAdvanced Functional Materials, EarlyView.
Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao   +5 more
wiley   +1 more source

Decoupling Size and Electronic Effects in Doped SrTiO3 Photocatalysts Through Surface Area–Normalized CO2 Hydrogenation Rates

open access: yesAdvanced Functional Materials, EarlyView.
Exploring the photocatalytic reverse water–gas shift (RWGS) reaction on doped SrTiO3 nanoparticle films, reveals that normalizing catalytic rates by the catalyst's specific surface area (SSA) disentangled surface area effects from the catalyst's intrinsic material properties.
Dikshita Bhattacharyya   +6 more
wiley   +1 more source

Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[r-2,c-6-diphenyl-t-3-(propan-2-yl)piperidin-1-yl]ethan-1-one

open access: yesActa Crystallographica Section E: Crystallographic Communications, 2020
In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°.
P. Periyannan   +4 more
doaj   +1 more source

Green and Regioselective Approach for the Synthesis of 3-Substituted Indole Based 1,2-Dihydropyridine and Azaxanthone Derivatives as a Potential Lead for SARS-CoV-2 and Delta Plus Mutant Virus: DFT and Docking Studies [PDF]

open access: gold, 2022
Jayabal Kamalraja   +6 more
openalex   +1 more source

Home - About - Disclaimer - Privacy