Digital Chemistry: Navigating the Confluence of Computation and Experimentation – Definition, Status Quo, and Future Perspective DOI Creative Commons

Stefan Bräse

Digital Discovery, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

Digital chemistry represents a transformative approach integrating computational methods, digital data, and automation for chemical sciences. toolkits were used to simulate, predict, accelerate, analyze processes properties.

Язык: Английский

Advanced luminescent metal–organic framework (MOF) sensors engineered for urine analysis applications DOI
Brij Mohan,

Virender Virender,

Rakesh Kumar Gupta

и другие.

Coordination Chemistry Reviews, Год журнала: 2024, Номер 519, С. 216090 - 216090

Опубликована: Июль 30, 2024

Язык: Английский

Процитировано

37

Metal organic and covalent organic framework-based QCM sensors for environmental pollutant detection and beyond DOI

Zaynab Golshadi,

Mohammad Dinari, Alexander Knebel

и другие.

Coordination Chemistry Reviews, Год журнала: 2024, Номер 521, С. 216163 - 216163

Опубликована: Авг. 27, 2024

Язык: Английский

Процитировано

19

Feasible synthesis and physicochemical features of a luminescent cadmium-metal organic framework (Cd-MOF) composite, and its functionalization as a turn-off sensor towards selective determination of bisphenol a in food, water, and paper products DOI
Huda R. M. Rashdan, Hany A. Batakoushy, Galal Magdy

и другие.

Microchemical Journal, Год журнала: 2024, Номер 207, С. 112125 - 112125

Опубликована: Ноя. 7, 2024

Язык: Английский

Процитировано

4

Engineering Photoluminescence of Lanthanide Doped Yttrium-MOF-76 for Volatile Organic Compound Sensing DOI Open Access

O. R. Rivas,

Mariana Hamer, Héctor A. Baldoni

и другие.

Polymers, Год журнала: 2025, Номер 17(9), С. 1135 - 1135

Опубликована: Апрель 22, 2025

A set of three-dimensional metal-organic frameworks, named MOF-76, belonging to the tetragonal P4322 space group, based on [Y(BTC)(H2O)](DMF)1.1 (1,3,5-benzenetricarboxylate) doped with Eu3+, Tb3+, and Eu3+/Tb3+ were obtained under solvothermal conditions fully characterized by powder X-ray diffraction, thermal, vibrational analyses. In addition, upon UV light excitation (280 nm), all powdered samples exhibited fine 4f-4f transitions, which 5D0 → 7F2 (Eu3+) 5D4 7F5 (Tb3+) most intense ones. All photophysically analyzed determining luminescence lifetimes, their emission colors quantified calculating chromaticities color purities. Moreover, intrinsic quantum yield, radiative, non-radiative constants calculated compared establish a structure–property relationship. Specifically, Eu/Tb co-doped sample was employed monitor its hypersensitive emissions in presence small volatile organic compounds (VOCs), showing quenching or enhancement protic non-protic solvents. Furthermore, DFT calculations carried out understand energy transfer processes between sensor respective analytes. These results are promising for development solid-state lighting devices colorimetric chemical sensors specific compounds.

Язык: Английский

Процитировано

0

Determinand induced heterojunctions for inexpensive and flexible SERS detection of sulfur-containing volatile organic compounds in exhaled breath DOI
Jingwen Xu, Jiaqi Hao,

Ji‐long Zheng

и другие.

Chemical Engineering Journal, Год журнала: 2025, Номер 514, С. 163423 - 163423

Опубликована: Май 5, 2025

Язык: Английский

Процитировано

0

The chemistry and role of surface-mounted metal-organic frameworks (SURMOFs) in next-generation nanoelectronics DOI
Jiwoo Park, Eunji Im, S.D. Park

и другие.

Coordination Chemistry Reviews, Год журнала: 2025, Номер 540, С. 216761 - 216761

Опубликована: Май 14, 2025

Язык: Английский

Процитировано

0

Enhancing the Quality of MOF Thin Films for Device Integration Through Machine Learning: A Case Study on HKUST‐1 SURMOF Optimization DOI Creative Commons
Lena Pilz, Meike Koenig, Matthias Schwotzer

и другие.

Advanced Functional Materials, Год журнала: 2024, Номер unknown

Опубликована: Июнь 3, 2024

Abstract Metal–organic Frameworks (MOFs), especially as thin films, are increasingly recognized for their potential in device integration, notably sensors and photo detectors. A critical factor the performance of many MOF‐based devices is quality MOF interfaces. Achieving films with smooth surfaces low defect densities essential. Given extensive parameter space governing film deposition, use machine learning (ML) methods to optimize deposition conditions highly beneficial. Combined robotic fabrication, ML can more effectively explore this than traditional methods, simultaneously varying multiple parameters improve optimization efficiency. Importantly, provide deeper insights into synthesis an essential area research. This study focuses on refining HKUST‐1 SURMOF (surface‐mounted MOF) achieve minimal surface roughness high crystallinity, including a quantitative analysis importance various parameters. Using SyCoFinder technique, markedly enhanced just three generations created by genetic algorithm, covering 30 distinct sets. method greatly reduces need experimentation. Moreover, results enhance understanding vast growth broaden applications electronic optoelectronic devices.

Язык: Английский

Процитировано

3

Digital Chemistry: Navigating the Confluence of Computation and Experimentation – Definition, Status Quo, and Future Perspective DOI Creative Commons

Stefan Bräse

Digital Discovery, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

Digital chemistry represents a transformative approach integrating computational methods, digital data, and automation for chemical sciences. toolkits were used to simulate, predict, accelerate, analyze processes properties.

Язык: Английский

Процитировано

0