Mehrdad Asgari
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View article: Decoding the Unseen: Unsupervised Anomaly Detection in Metal–Organic Frameworks for Discovery Beyond the Norm
Decoding the Unseen: Unsupervised Anomaly Detection in Metal–Organic Frameworks for Discovery Beyond the Norm Open
The discovery of chemically novel or structurally anomalous metal–organic frameworks (MOFs) is essential for expanding reticular design space and improving dataset reliability. We present CHEM-AD (Chemically Unusual Metal–organic Framework…
View article: Decoding the Unseen: Unsupervised Anomaly Detection in Metal–Organic Frameworks for Discovery Beyond the Norm
Decoding the Unseen: Unsupervised Anomaly Detection in Metal–Organic Frameworks for Discovery Beyond the Norm Open
The discovery of chemically novel or structurally anomalous metal–organic frameworks (MOFs) is essential for expanding reticular design space and improving dataset reliability. We present CHEM-AD (Chemically Unusual Metal–organic Framework…
View article: Transforming MOF Design Paradigms: Data-Driven Insights into MIL-100(Fe) Synthesis for Application-Specific Optimization of Dye Removal Performance
Transforming MOF Design Paradigms: Data-Driven Insights into MIL-100(Fe) Synthesis for Application-Specific Optimization of Dye Removal Performance Open
Traditional MOF design often maximizes generic metrics such as BET surface area and crystallinity, assuming they universally predict performance. We present a machine-learning-guided optimization framework for MIL-100(Fe) from experimental…
View article: Anisotropic node distortions in amorphous MOFs: Low-valent Zr sites as catalytic hotspots
Anisotropic node distortions in amorphous MOFs: Low-valent Zr sites as catalytic hotspots Open
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, oxygen vacancies (…
View article: A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists
A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists Open
Large language models (LLMs) have gained widespread interest owing to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of …
View article: Flexibility-frustrated porosity for enhanced selective CO2 adsorption in an ultramicroporous metal-organic framework
Flexibility-frustrated porosity for enhanced selective CO2 adsorption in an ultramicroporous metal-organic framework Open
View article: Anisotropic Node Distortions in Amorphous MOFs: Low Valent Zr Sites as Catalytic Hotspots
Anisotropic Node Distortions in Amorphous MOFs: Low Valent Zr Sites as Catalytic Hotspots Open
View article: The structuring of porous reticular materials for energy applications at industrial scales
The structuring of porous reticular materials for energy applications at industrial scales Open
Advancing structuring strategies for porous reticular materials is key to closing the gap between laboratory research and industrial utilization.
View article: Anisotropic Node Distortions in Amorphous MOFs: Low Valent Zr Sites as Catalytic Hotspots
Anisotropic Node Distortions in Amorphous MOFs: Low Valent Zr Sites as Catalytic Hotspots Open
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 c…
View article: Assessment of fine-tuned large language models for real-world chemistry and material science applications
Assessment of fine-tuned large language models for real-world chemistry and material science applications Open
We studied the performance of fine-tuning open-source LLMs for a range of different chemical questions. We benchmark their performances against “traditional” machine learning models and find that, in most cases, the fine-tuning approach is…
View article: Assessment of Fine-Tuned Large Language Models for Real-World Chemistry and Material Science Applications
Assessment of Fine-Tuned Large Language Models for Real-World Chemistry and Material Science Applications Open
The current generation of large language models (LLMs), like ChatGPT, have limited chemical knowledge. Recently, it has been shown that these LLMs can learn and predict chemical properties through fine-tuning. In this work, we explore the …
View article: Innovative Photocatalyst Design: Advancing ZnO/MIL‐100(Fe) through Atomic Layer Deposition in Hydrogen Evolution
Innovative Photocatalyst Design: Advancing ZnO/MIL‐100(Fe) through Atomic Layer Deposition in Hydrogen Evolution Open
This study investigates the integration of ZnO nanoparticles into the MIL‐100(Fe) framework using atomic layer deposition (ALD) at atmospheric pressure, varying ALD cycles from 0.5 to 2. The goal is to enhance the photocatalytic efficiency…
View article: From Structure to Catalysis: Advances in Metal‐Organic Frameworks‐Based Shape‐Selective Reactions
From Structure to Catalysis: Advances in Metal‐Organic Frameworks‐Based Shape‐Selective Reactions Open
The presence of shape‐ and size‐selective catalysts in various catalytic reactions is of paramount importance. Metal‐organic frameworks (MOFs) possess a distinctive characteristic of lacking in‐accessible dead spaces, owing to their well‐s…
View article: Densification and shaping of pure Cu-BTC powders using a solid-state chemical transformation
Densification and shaping of pure Cu-BTC powders using a solid-state chemical transformation Open
MOFs are a class of porous crystalline materials whose unique properties have led to applicability in several fields ranging from gas adsorption to drug delivery. Despite their high potential, MOFs are usually found as fine powders, a prop…
View article: Are large language models superhuman chemists?
Are large language models superhuman chemists? Open
Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of th…
View article: Accelerated modeling and design of a mixed refrigerant cryogenic process using a data-driven approach
Accelerated modeling and design of a mixed refrigerant cryogenic process using a data-driven approach Open
Cryogenic processes with mixed refrigerants are prevalent in energy-intensive chemical industries, enhancing energy efficiency while reducing costs and unit size. However, the curse of dimensionality and process design constraints pose sig…
View article: Regeneration of oxygenated functional groups on thermally reduced graphene oxide nanosheets via diluted oxygen DBD cold plasma
Regeneration of oxygenated functional groups on thermally reduced graphene oxide nanosheets via diluted oxygen DBD cold plasma Open
Although stacked graphene oxide (GO) possesses abundant oxygenated functional groups, it suffers from limited specific surface area. This study aims to enhance the specific surface area of graphene oxide via thermal expansion and subsequen…
View article: A post-synthetic modification strategy for enhancing Pt adsorption efficiency in MOF/polymer composites
A post-synthetic modification strategy for enhancing Pt adsorption efficiency in MOF/polymer composites Open
A post-synthetic modification strategy was developed to graft metal chelating thiols to polydopamine inside Fe-BTC. X-ray absorption spectroscopy revealed interesting redox properties of the composite that help extract and reduce Pt( iv ) …
View article: MIL-100(Fe) /ZnO nanocomposite sensors: An enhanced ammonia selectivity and low operating temperature
MIL-100(Fe) /ZnO nanocomposite sensors: An enhanced ammonia selectivity and low operating temperature Open
This study aims to enhance the response and selectivity of zinc oxide (ZnO) gas sensors by its incorporating in MIL-100(Fe) as a support material. ZnO nanocomposites were synthesized by impregnating MIL-100 with varying weight percentages …
View article: Self‐Shaping Monolithic Reticular Materials: Ingredients for Success
Self‐Shaping Monolithic Reticular Materials: Ingredients for Success Open
Reticular materials are one of the more promising tools that humankind has developed to address the required energy transition. Despite their great potential showcased in the last decade, their use is so far mainly confined to the laborato…
View article: Seismic Performance and LCA Comparison between Concrete and Timber–Concrete Hybrid Buildings
Seismic Performance and LCA Comparison between Concrete and Timber–Concrete Hybrid Buildings Open
The growing demand for energy-efficient and environmentally sustainable building materials has led to an increasing interest in hybrid timber-concrete construction. These structures combine the advantages of the two materials, potentially …
View article: Proton Exchange Membrane Fuel Cells: Focused on Organic-Inorganic Nanocomposite Membranes
Proton Exchange Membrane Fuel Cells: Focused on Organic-Inorganic Nanocomposite Membranes Open
The application of organic-inorganic nanocomposite membranes allows for a synergy between the desirable thermal and mechanical properties of inorganic materials with the reactivity, dielectric properties, durability, flexibility, and proce…
View article: N‐Containing Carbons Derived from Microporous Coordination Polymers for Use in Post‐Combustion Flue Gas Capture
N‐Containing Carbons Derived from Microporous Coordination Polymers for Use in Post‐Combustion Flue Gas Capture Open
Herein, novel carbons that, owing to a high density of micropores (up to 79%) and N‐content (up to 14.9%), offering exciting potential for post‐combustion CO 2 capture are reported. Given that little is known about how starting materials i…
View article: N-containing carbons derived from microporous coordination polymers for use in post-combustion flue gas capture
N-containing carbons derived from microporous coordination polymers for use in post-combustion flue gas capture Open
Datasets for the plots shown in the article entitled: N-containing carbons derived from microporous coordination polymers for use in post-combustion flue gas capture
View article: N-containing carbons derived from microporous coordination polymers for use in post-combustion flue gas capture
N-containing carbons derived from microporous coordination polymers for use in post-combustion flue gas capture Open
<p>Datasets for the plots shown in the article entitled: N-containing carbons derived from microporous coordination polymers for use in post-combustion flue gas capture </p>
View article: STRUCTURAL AND LIFE CYCLE ANALYSES FOR A TIMBER-CONCRETE HYBRID BUILDING
STRUCTURAL AND LIFE CYCLE ANALYSES FOR A TIMBER-CONCRETE HYBRID BUILDING Open
The concerns related to the impact of construction materials are increasing globally.Timber-based hybrid buildings combine the structural benefits of multiple materials, reduce the carbon footprint, shorten construction times, and potentia…
View article: Understanding Your Support System: The Design of a Stable Metal–Organic Framework/Polyazoamine Support for Biomass Conversion
Understanding Your Support System: The Design of a Stable Metal–Organic Framework/Polyazoamine Support for Biomass Conversion Open
Introducing oligomeric or polymeric units into metal- organic frameworks (MOFs) can result in composites that have significantly improved properties when compared with the individual MOF or polymer building blocks. With such synergy in min…
View article: Raw data files for the manuscript entitled "Understanding your support system: the design of a stable MOF/polyazoamine support for biomass conversion"
Raw data files for the manuscript entitled "Understanding your support system: the design of a stable MOF/polyazoamine support for biomass conversion" Open
Raw data files for the manuscript entitled "Understanding your support system: the design of a stable MOF/polyazoamine support for biomass conversion" published in Chemistry of Materials. https://doi.org/10.1021/acs.chemmater.2c01731 The f…
View article: Raw data files for the manuscript entitled "Understanding your support system: the design of a stable MOF/polyazoamine support for biomass conversion"
Raw data files for the manuscript entitled "Understanding your support system: the design of a stable MOF/polyazoamine support for biomass conversion" Open
Raw data files for the manuscript entitled "Understanding your support system: the design of a stable MOF/polyazoamine support for biomass conversion" published in Chemistry of Materials. https://doi.org/10.1021/acs.chemmater.2c01731 The f…
View article: A data-science approach to predict the heat capacity of nanoporous materials
A data-science approach to predict the heat capacity of nanoporous materials Open