Andres Adolfo Ortega Guerrero

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Pore topology and chemistry play crucial roles in the adsorption characteristics of metal-organic frameworks (MOFs). To deepen our understanding of the interactions between MOFs and CO2 during this process, we systematically investigate the adsorption prop ...

Metal-organic frameworks(MOFs) are promising materials for photocatalytic applications. MOFs modular and porosity structure provides a platform to assemble photo-active and catalytic-sites building block units that can offer unique photo-physics. This feat ...

The heat capacity of a material is a fundamental property of great practical importance. For example, in a carbon capture process, the heat required to regenerate a solid sorbent is directly related to the heat capacity of the material. However, for most m ...

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 (O-vacancies) were ...

Metal-organic frameworks (MOFs) are promising materials for the photocatalytic H-2 evolution reaction (HER) from water. To find the optimal MOF for a photocatalytic HER, one has to consider many different factors. For example, studies have emphasized the i ...

Pyrene is one of the most widely investigated aromatic hydrocarbons given to its unique optical and electronic properties. Hence, pyrene-based ligands have been attractive for the synthesis of metal–organic frameworks (MOFs) in the last few years. In this ...

Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The "Clean, Uniform, Refined with Automatic Tracki ...

Machine learning has transformed many fields and has recently found applications in chemistry and materials science. The small datasets commonly found in chemistry sparked the development of sophisticated machine learning approaches that incorporate chemic ...

Herein, a post-synthetic modification strategy is used to covalently graft polyamines, including ethylenediamine (ED), diethylenetriamine (DETA), tris(2-aminoethyl)amine (TAEA), and polyethyleneimine (PEI) to the amino-ligand inside of a Cr-MOF, NH2-Cr-BDC ...

Two-dimensional covalent organic frameworks (2D COFs) have attracted attention as versatile active materials in many applications. Recent advances have demonstrated the synthesis of monolayer 2D COF via an air-water interface. However, the interfacial 2D p ...

Homochiral metal-organic frameworks (MOFs) are exceptional media for heterogeneous enantiodifferentiation processes. Modifying available achiral structure-bearing MOF scaffolds is a preferred method to extend this class of materials. Reported postsynthetic ...

Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among t ...

Andres Adolfo Ortega Guerrero

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Adsorption in Pyrene-Based Metal-Organic Frameworks: The Role of Pore Structure and Topology

Computational studies for the description of electronic and optical properties for photocatalysis in Metal Organic Frameworks

A data-science approach to predict the heat capacity of nanoporous materials

Anisotropic node distortions in amorphous MOFs: Low-valent Zr sites as catalytic hotspots

Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic Frameworks

Pyrene-based metal organic frameworks: from synthesis to applications

In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach

Leveraging large language models for predictive chemistry

Post-Synthetic Covalent Grafting of Amines to NH2-MOF for Post-Combustion Carbon Capture

Multiscale Modeling Strategy of 2D Covalent Organic Frameworks Confined at an Air-Water Interface

Nonuniform Chiralization of Metal-Organic Frameworks Using Imine Chemistry

Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks

Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework

From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties Using DFT/TDDFT