Publications by Andres Adolfo Ortega Guerrero

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

Emad Oveisi, Berend Smit, Wendy Lee Queen, Christopher Patrick Ireland, Pascal Alexander Schouwink, Fatma Pelin Uran, Elias Moubarak, Andres Adolfo Ortega Guerrero, Miriam Jasmin Pougin, Jordi Espin Marti, Yutao Li

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 ...

NATURE PORTFOLIO2025

Nonuniform Chiralization of Metal-Organic Frameworks Using Imine Chemistry

Emad Oveisi, Natalia Gasilova, Berend Smit, Elias Moubarak, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero, Balázs Álmos Novotny, Sauradeep Majumdar

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 ...

AMER CHEMICAL SOC2025

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

Emad Oveisi, Berend Smit, Wendy Lee Queen, Kumar Varoon Agrawal, Vikram Vinayak Karve, Andres Adolfo Ortega Guerrero, Till Marian Schertenleib, Jian Hao, Beatriz Bueno Mouriño, Timo Markus Oskar Felder

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 ...

Elsevier BV2025

Leveraging large language models for predictive chemistry

Philippe Schwaller, Berend Smit, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero

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 ...

Nature Portfolio2024

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

Mounir Driss Mensi, Wendy Lee Queen, Ilia Kochetygov, Anita Justin, Andres Adolfo Ortega Guerrero, Till Marian Schertenleib, Miriam Jasmin Pougin, Jordi Espin Marti

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 ...

Wiley-V C H Verlag Gmbh2024

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

Berend Smit, Wendy Lee Queen, Christopher Patrick Ireland, Fatma Pelin Uran, Andres Adolfo Ortega Guerrero, Miriam Jasmin Pougin, Jordi Espin Marti

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 ...

2024

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

Berend Smit, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero, Beatriz Bueno Mouriño

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 ...

WILEY-V C H VERLAG GMBH2023

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

Seyedmohamad Moosavi, Berend Smit, Mehrdad Asgari, Daniele Ongari, Elias Moubarak, Andres Adolfo Ortega Guerrero, Özge Kadioglu, Balázs Álmos Novotny, Susana Garcia Lopez

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 ...

NATURE PORTFOLIO2022

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

Andres Adolfo Ortega Guerrero

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 ...

EPFL2021

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

Andres Adolfo Ortega Guerrero

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 ...

AMER CHEMICAL SOC2021

Pyrene-based metal organic frameworks: from synthesis to applications

Berend Smit, Daniele Ongari, Christopher Patrick Ireland, Fatma Pelin Uran, Andres Adolfo Ortega Guerrero

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 ...

Royal Society of Chemistry2021

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

Berend Smit, Mehrdad Asgari, Christopher Patrick Ireland, Fatma Pelin Uran, Andres Adolfo Ortega Guerrero, Özge Kadioglu

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 ...

AMER CHEMICAL SOC2021

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

Ivano Tavernelli, Gloria Capano, Berend Smit, Andres Adolfo Ortega Guerrero, Maria Fumanal Quintana

2020

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

Gloria Capano, Berend Smit, Andres Adolfo Ortega Guerrero, Maria Fumanal Quintana

2020