From chemrxiv.org
Charge Transfer and Recombination Pathways through Fullerene Guests in Porphyrin-based MOFs
1 1
Porphyrin-based metal organic frameworks (MOFs) offer a unique platform for building porous donor-acceptor networks that exhibit conductive behavior and/or long-lived charge separation upon incorporation of electron acceptor guest species. Here, porphyrin-based MOFs, PCN-222(H2) and PCN-222(Zn),...
5h ago
From chemrxiv.org
Revisiting the effect of trypsin digestion buffers on artificial deamidation
1 1
Deamidation of asparagine and glutamine residues occurs spontaneously, is influenced by pH, temperature, and incubation time, and can be accelerated by adjacent amino acid residues. Incubation conditions used for proteolytic digestion in bottom-up proteomic studies can induce significant...
8h ago
From chemrxiv.org
1 1
Rare-earth Metal-organic frameworks (RE-MOFs) are known for their efficient photoluminescent properties and has been synthesized by various time consuming synthetic methodologies. In this work, we have addressed the synthesis of RE-MOFs via a novel Monomode microwave assisted route to yield MOFs...
14h ago
From chemrxiv.org
1 1
Heteroleptic (mixed-ligand) coordination cages are of interest as host systems with more structurally and functionally complex cavities than homoleptic architectures. The design of heteroleptic cages, however, is far from trivial. In this work, we experimentally probed the self-assembly of...
on Sep 6
From chemrxiv.org
1 2
Post-synthetic metalation and metathesis chemistry are central to rational synthesis of metal-organic frameworks (MOFs) that are unavailable by direct self-assembly. The rate, extent, and distribution of post-synthetically modified sites is challenging to characterize due to the...
on Sep 5
From chemrxiv.org
0 1
Although two-dimensional (2D) electrically conducting metal-organic frameworks (cMOFs) have become prominent due to their numerous potential applications, their structures are often implied or assumed from rather crude powder X-ray diffraction data. Indeed, exceedingly few examples exist of...
on Wed, 2PM
From chemrxiv.org
Templated tube growth about a reactive gas plume, the pharaoh’s serpent reaction
0 1
The pharaoh’s serpent reaction, the thermodecomposition of mercury thiocyanate in air, is a classic chemical demonstration. We analyse and characterize the reaction products, composed of two different phases, graphitic carbon nitride, C3N4 and metacinnabar, HgS. We show that two growth modes are...
on Tue, 9PM
From chemrxiv.org
Stereochemistry-aware string-based molecular generation
0 1
This study investigates the impact of incorporating stereochemical information, a crucial aspect of computational drug discovery and materials design, in molecular generative modelling. We present a comprehensive comparison of stereochemistry-aware and conventionally stereochemistry-unaware...
on Sat, 7PM
From chemrxiv.org
Open-source and FAIR Research Software for Proteomics
0 1
Scientific discovery relies on innovative software as much as experimental methods, especially in proteomics, where computational tools are essential for mass spectrometer setup, data analysis, and interpretation. Since the introduction of SEQUEST, proteomics software has grown into a complex...
on Sat, 2PM
From chemrxiv.org
0 0
Direct air capture (DAC) of CO₂ is necessary for climate change mitigation, but it faces challenges from low atmospheric CO₂ concentrations and competition from water vapor. Metal-organic frameworks (MOFs) are attractive candidates for DAC owing to their exceptionally high surface area, tunable...
on Dec 13
From chemrxiv.org
0 0
Owing to their diverse potential applications in modern electronics and energy technologies, electrically conducting metal–organic frameworks (MOFs) have emerged as one of the most coveted functional materials of the twenty-first century. The electrical conductivity is a product of frameworks’...
on Dec 12
From chemrxiv.org
Bottom-Up Computational Design of Shape-Selective Organic Macrocycles for Humid CO2 Capture
0 0
The capture of carbon dioxide (CO2) emissions using porous solids is challenging because polarized water molecules bind more strongly in most materials than non-polarized CO2 molecules. This is a challenge for both flue gas capture and for direct air capture alike. We developed a bottom-up...
on Dec 12
From chemrxiv.org
0 0
We present an updated version of the CoRE MOF database, which includes a curated set of computation-ready MOF crystal structures designed for high-throughput computational materials discovery. Data collection and curation procedures were improved from the previous version to enable more frequent...
on Dec 12
From chemrxiv.org
Synthetic Strategy for mRNA Encapsulation and Gene Delivery with Metal-Organic Frameworks
0 0
In the past two decades, metal-organic frameworks (MOFs) have evolved from uses in catalysis and gas storage to exciting applications in biomedicine, particularly in drug delivery. Initially, MOFs were primarily used to deliver small molecules, but recent innovations have shifted focus toward...
on Dec 12
From chemrxiv.org
0 0
Membrane protein (MP) structures and functions are intricately linked to their surrounding membrane environments and their respective lipid compositions in addition to influences exerted by unique membrane microdomains (i.e., lipid rafts). Owing to the complexity of their native environments,...
on Dec 11
From chemrxiv.org
0 0
Reconstructing interfaces at the atomic level through interactions between precious metal catalysts and highly stable oxides opens new possibilities for enhancing inherent catalytic properties. Here, we investigate the interactions between metal oxide particles and Ru nanoparticles formed...
on Dec 10
From chemrxiv.org
Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy
0 0
In catalysis research, the amount of microscopy data acquired when imaging dynamic processes is often too much for non-automated quantitative analysis. Developing machine learned segmentation models is challenged by the requirement of high-quality annotated training data. We thus substitute...
on Dec 10
From chemrxiv.org
0 0
Covalent modification of protein targets has application in both protein activity profiling and in drug discovery. Covalent warheads typically contain an electrophile that selectively reacts with nucleophilic residues in a protein target, such as cysteine, serine and threonine. Expanding this to...
on Dec 9
From chemrxiv.org
A Self-Driving Lab for Nano- and Advanced Materials Synthesis
0 0
The recent emergence of self-driving labs (SDL) and material acceleration platforms (MAPs) demonstrates the ability of these systems to change the way chemistry and material syntheses will be performed in the future. Especially in conjunction with nano and advanced materials which are generally...
on Dec 9
From chemrxiv.org
0 0
Helium is one of the most critical resources of our planet, as it is a finite resource, cannot be produced from radioactive decay in sufficient amounts and escapes our atmosphere, while being extraordinarily important for high tech applications in research and medicine. We demonstrate a concept...
on Dec 5
From chemrxiv.org
0 1
We report a scalable, cage-divergent synthesis of oxygen- and nitrogen-doped adamantanes and related tricyclic morpholine mimetics from readily available cycloocta-1,5-diene. This approach enables multigram quantities of such products, which were previously hardly accessible or even unavailable,...
on Dec 4
From chemrxiv.org
0 0
The development of photocatalyst by tunning the Donor-Acceptor (D-A) properties into the covalent organic frameworks that regulate the photocatalytic production of highly valued chemical H2O2 by harvesting natural resources such as sunlight and seawater is one of the challenging tasks. In this...
on Dec 3
From chemrxiv.org
0 0
Multiphasic structuring has emerged as a transformative strategy for controlling self-assembly at the nanoscale, enabling the creation of materials with unprecedented complexity and functionality. By introducing azobenzene-based supramolecular fluids into solvothermal reactions, we direct the...
on Dec 2
From chemrxiv.org
0 0
Metal-organic cages (MOCs) have emerged as a class of self-assembled materials with promising applications in chemical purifications, sensing, and catalysis. Their potential is, however, hampered by challenges in the targeted design and realization of MOCs with desirable properties. MOC...
on Nov 29
From chemrxiv.org
0 0
Mass spectrometry imaging (MSI) is a powerful tool which reveals the contextual distribution of biomolecules in tissues. Acquiring these images involves collecting an information-rich mass spectrum for each pixel of the ion image, which results in large datasets typically exceeding 1 GB. To...
on Nov 29
From chemrxiv.org
Dynamic and Patternable MOF-Based Liquid Photonic Crystals for Metameric Displays
0 0
We present the development of dynamic and patternable liquid photonic crystals (LPCs) based on zeolitic imidazolate framework-8 (ZIF-8) crystals, an approach that exploits the unique optical and structural properties of metal-organic frameworks (MOFs). By utilizing monodisperse ZIF-8 particles...
on Nov 29
From chemrxiv.org
Anisotropic Node Distortions in Amorphous MOFs: Low Valent Zr Sites as Catalytic Hotspots
0 0
We introduce a new approach to defect engineering in Zr-based metal-organic frameworks (Zr-MOFs), aiming to reduce Zr site valency while preserving high node connectivity. Using a rapid heat treatment (RHT) in humid air, O-vacancies were created in DUT-67 through cluster dehydration. Unlike...
on Nov 28
From chemrxiv.org
0 0
Native mass spectrometry (nMS) is increasingly popular for studying intact protein quaternary structure. When coupled with ion mobility, which separates ions based on their size, charge, and shape, it provides additional structural information on the protein complex of interest. In this study,...
on Nov 26
From chemrxiv.org
Improvements in glycoproteomics through architecture changes to the Orbitrap Tribrid MS platform
0 0
Hardware changes introduced on the Orbitrap Ascend MultiOmics Tribrid MS include dual ion routing multipoles (IRMs) that can enable parallelized accumulation, dissociation, and Orbitrap mass analysis of three separate ion populations. The balance between these instrument functions is especially...
on Nov 26
From chemrxiv.org
0 0
Metal-organic polyhedra (MOPs) are versatile supramolecular building blocks for the design of highly porous frame-works by reticular assembly because of their diverse geometries, multiple degrees of freedom regarding functionaliza-tion, and accessible metal sites. Lipophilic functionalization is...
on Nov 25
From chemrxiv.org
Examining proton conductivity of metal-organic frameworks by means of machine learning
0 0
The tunable structure of metal–organic frameworks (MOFs) is an ideal platform to meet contradictory requirements for proton exchange membranes: a key component of fuel cells. Nonetheless, rational design of proton-conducting MOFs remains a challenge owing to the intricate structure–property...
on Nov 25
From chemrxiv.org
Hybrid Materials: Next-Generation Engineering Materials
0 0
Hybrid organic-inorganic materials represent a fascinating class of compounds that combine the unique properties of both organic compounds and inorganic materials. These hybrids leverage the versatility of organic molecules - such as their flexibility and functionality - alongside the robustness...
on Nov 22
From chemrxiv.org
0 0
Recently, metal-organic frameworks like MOF-303 and MOF-LA2-1 have demonstrated exceptional performance for water harvesting applications. To enable a reticular design of such materials, an accurate prediction of the adsorption properties with chemical accuracy and fully accounting for the...
on Nov 20
From chemrxiv.org
Synthesis of Macrocycles via Orthogonal Bond Cleavage of the Pores in Covalent Organic Frameworks
0 0
Control of selectivity in organic synthesis is essential for guiding chemical reactions towards a desired product when multiple outcomes are possible. Since organic reactions can often yield a range of products, selectivity control ensures that the target product is favoured over others. Herein,...
on Nov 20
From chemrxiv.org
0 0
A laser induction process was applied to a previously developed FDM 3D-printed graphene enhanced thermoplastic polyurethane structure. Notably, the orientation of graphene flakes and the integrity of the double-layer structure were preserved during the decomposition of the polymer matrix,...
on Nov 20
From chemrxiv.org
Biomass-based sustainable covalent organic framework (COF) anode for high-performance LIBs
0 0
COFs with reversible redox behaviours are promising lithium-ion batteries (LIBs) electrode materials. However, traditional COFs are synthesized from organic monomers primarily derived from fossil fuels, significantly hindering the sustainable development of COF materials. In this study, a novel...
on Nov 19
From chemrxiv.org
Phase Transformations in MOFs Induced by Adsorbate Exchange
0 0
Deformation of nanoporous materials induced by gas adsorption is a ubiquitous phenomenon that plays important role in adsorption separations, gas and energy storage, nanosensors, actuators, secondary gas recovery and carbon dioxide sequestration in coal and shale reservoirs. One of the most...
on Nov 19
From chemrxiv.org
Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture
0 0
Molecular diffusion is a fundamental property that limits the performance of solid sorbents in carbon dioxide capture and separation applications. Unique to each sorbent, gas diffusion is determined by the physical and chemical interactions that occur between the gas molecules and a sorbent’s...
on Nov 19
From chemrxiv.org
Porous halogen-bonded frameworks assembled through hetero-polytopic ion pair templation
0 0
Halogen-bonding (XB) interactions have been extensively studied in the preparation of crystalline frameworks, yet porous 3D framework materials built on XBs remain elusive. The donor-acceptor interactions are strengthened by use of anionic XB acceptors; however, the requisite charge-balancing...
on Nov 18
From chemrxiv.org
Structure and Synthesizability of Iron-Sulfur Metal-Organic Frameworks
0 0
Sulfur-based metal-organic frameworks (MOFs) and coordination polymers (CPs) are an emerging class of hybrid materials that have received growing attention due to their potential magnetic, conductive, and catalytic properties with applications in electrocatalysis and energy storage. In this...
on Nov 18
From chemrxiv.org
De novo glycan annotation of mass spectrometry data
0 0
Carbohydrates are fundamental molecules of life and are involved in virtually all biological processes. The chemical diversity of glycans – carbohydrate chains – enables these diverse functions, but also challenges analytics. Mass spectrometry (MS) is a powerful approach to resolve and identify...
on Nov 18
From chemrxiv.org
A Chiral Metal-Organic Framework Fluorescent Sensor incorporating H8-BINOL
0 0
Fluorescent chiral chemical sensors with high enantioselectivity enable the identification of enantiomers in an inexpensive, accessible, and rapid manner even at low analyte concentrations. The discrimination of enantiomeric systems is of high importance in pharmaceutical and health sciences due...
on Nov 17
From chemrxiv.org
Adaptive Representation of Molecules and Materials in Bayesian Optimization
0 0
Bayesian optimization (BO) is increasingly used in molecular optimization and in guiding self-driving laboratories for automated materials discovery. A crucial aspect of BO is how molecules and materials are represented as feature vectors, where both the completeness and compactness of these...
on Nov 15
From chemrxiv.org
0 0
Multiplexing quantification using isobaric barcoding has gained traction in single-cell mass spectrometry (MS), both in nano-flow liquid chromatography (nanoLC) and capillary electrophoresis (CE). In nanoLC-MS, ratio compression from isobaric interferences challenges the accuracy of...
on Nov 14
From chemrxiv.org
0 0
Zeolitic-imidazolate frameworks (ZIFs) are crystalline microporous materials with promising potential for gas adsorption and catalysis application. Further research advances include studies on integrating ZIFs into nanodevice concepts. In detail for the application, e.g., electron-beam-assisted...
on Nov 13
From chemrxiv.org
0 0
Hydrogen (H2) has been proposed as a way to store energy for long durations with minimal carbon footprint. The challenges of using H2 to store energy are that it has very low volumetric density and diffuses rapidly through container walls. Liquid organic hydrogen carriers (LOHCs) have been...
on Nov 12
From chemrxiv.org
Analysis of Hydrophobicity in Micropores of Metal-Organic Framework Materials
0 0
Water molecules in hydrophobic micropores of Metal Organic Framework (MOF) materials show disparate behavior in adsorption equilibrium. Ranging from behavior indicative of large, Type V uptakes occurring at low relative pressure, to Type III equilibrium where little water is adsorbed, this...
on Nov 11
From chemrxiv.org
0 0
The sulfidation of metal oxides is critical to the creation of catalyst active sites for industrially-relevant reactions, but occurs at high temperatures for refractory oxides like zirconia. Here, we investigate sulfidation of the structurally-well-defined, Zr-based metal-organic framework (MOF)...
on Nov 11
From chemrxiv.org
New Isostructural Family of Mixed-Metal Na-M(III)-MOFs Based on Glycolic Acid
0 0
A series of new isostructural metal–organic frameworks based on trivalent metal ions (Al, Fe, Ga), Na+ ions and glycolate ions as the linker molecules, denoted as M-CAU-64, with the framework composition [M(III)Na(H2O)2(C2H2O3)2] · x H2O were obtained using high-throughput methods. The crystal...
on Nov 11
From chemrxiv.org
Examining proton conductivity of metal-organic frameworks by means of machine learning
0 0
The tunable structure of metal–organic frameworks (MOFs) is an ideal platform to achieve contradictory requirements for proton exchange membranes, a key component of fuel cells. However, the rational design of proton-conducting MOFs remains a challenge owing to the intricate structure-property...
on Nov 8