Results 61 to 70 of about 176,963 (294)

Electroactive Metal–Organic Frameworks for Electrocatalysis

Advanced Functional Materials, EarlyView.
Electrocatalysis is crucial in sustainable energy conversion as it enables efficient chemical transformations. The review discusses how metal–organic frameworks can revolutionize this field by offering tailorable structures and active site tunability, enabling efficient and selective electrocatalytic processes.
Irena Senkovska, Yutong Luo, Ruyan Zhao, Jianjun Zhang, Mingchao Wang, Xinliang Feng, Eike Brunner, Stefan Kaskel   +7 more
wiley   +1 more source

Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions

Advanced Functional Materials, EarlyView.
Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
wiley   +1 more source

On‐Surface Indigo‐Based Bimolecular Coordination Networks with Programmable Regular or Vitreous Structure

Advanced Functional Materials, EarlyView.
A previously unreported coordination motif stabilising single Fe atoms by indigo chelation and pyridyl coordination on Au(111) has been revealed. By using planar tritopic pyridyl linkers (TPyB), extended 2D porous networks of indigo3(TPyB)2Fe6 form. These networks can be crystalline or vitreous and offer an environment where individual coordination ...
Hongxiang Xu, Ritam Chakraborty, Biao Yang, Dennis Meier, Joachim Reichert, Svetlana Klyatskaya, Mario Ruben, Shobhana Narasimhan, Johannes V. Barth, Anthoula C. Papageorgiou   +9 more
wiley   +1 more source

DFT/TD-DFT investigations on photovoltaic properties of N-Phenyl-N-(thiophen-2-yl)-1H-Pyrrol-2-amine and N,N-diphenylthiophen-2-amine based hexatriyne-thiophene Dye-sensitizers for DSSCs

Mongolian Journal of Chemistry
The optoelectronic and charge transfer properties of dyes containing N,N-diphenylthiophen-2-amine (NBBT) or N-phenyl-N-(thiophen-2-yl)-1H-pyrrol-2-amine (NTPA) as donor were computationally studied using density functional theory (DFT) and time dependent-
Kehinde Gabriel Obiyenwa, Abimbola Modupe Olatunde, Dayo Felix Latona, Willaim Ojoniko Anthony, Pelumi Gabriel Adebayo, Banjo Semire   +5 more
doaj   +1 more source

Photoswitching Conduction in Framework Materials

Advanced Functional Materials, EarlyView.
This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez, Stefan Hecht, Wolfgang Wenzel, Lars Heinke, Mariana Kozlowska   +4 more
wiley   +1 more source

Unraveling the Antioxidant Potential of Tectochrysin: A Quantum Chemical Approach to Radical Scavenging Mechanisms

Cumhuriyet Science Journal
In this study, we conducted a comprehensive quantum chemical investigation to elucidate the antioxidant mechanisms of tectochrysin via hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT), and sequential proton loss
Dilara Özbakır Işın, Şaban Erdoğan
doaj   +1 more source

Backbone Heterojunction Photocatalysts for Efficient Sacrificial Hydrogen Production

Advanced Functional Materials, EarlyView.
Herein, a ‘single‐component’ organic semiconductor photocatalyst is presented in which a molecular donor is bonded to a polymer acceptor. The resultant material demonstrates exceptional photocatalytic activity for hydrogen evolution in aqueous triethylamine with an outstanding external quantum efficiency of 38% at 420 nm.
Richard J. Lyons, Rhys J. Bourhill, Ewan McQueen, Sam D. Harding, Krzysztof Pawlak, Thomas Fellowes, Harry W. Capps, Alexander J. Cowan, Andrew I. Cooper, Adrian M. Gardner, Martijn A. Zwijnenburg, Reiner Sebastian Sprick   +11 more
wiley   +1 more source

Crystal structure, Hirshfeld surface analysis, and DFT and molecular docking studies of 6-cyanonaphthalen-2-yl 4-(benzyloxy)benzoate

Acta Crystallographica Section E: Crystallographic Communications
In the title compound, C25H17NO3, the torsion angle associated with the phenyl benzoate group is −173.7 (2)° and that for the benzyloxy group is −174.8 (2)° establishing an anti-type conformation.
Mahadevaiah Harish Kumar, Shivakumar Santhosh Kumar, Hirehalli Chikkegowda Devarajegowda, Hosapalya Thimmaiah Srinivasa, Bandrehalli Siddagangaiah Palakshamurthy   +4 more
doaj   +1 more source

Antispasmodic activity of novel 2,4-dichloroanilinium perchlorate hybrid material (I): X-ray crystallography, DFT studies, and molecular docking approach

, 2022
Emna Jaziri, Hitler Louis, Chaima Gharbi, Tomsmith O. Unimuke, Ernest C. Agwamba, Gideon E. Mathias, Wataru Fugita, Chérif Ben Nasr, Lamia Khedhiri   +8 more
openalex   +1 more source

MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley   +1 more source