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2025

Molecular aromaticity: a quantum phenomenon

Authors: Miquel Solà, Dariusz W. Szczepanik

Pure and Applied Chemistry, 2025, 97, 9, 1149-1157

DOI: 10.1515/pac-2025-0465

Keywords: Aromaticity, Chemical bonding, Nanomaterials

Computational and experimental insights into single-atom catalysts supported on g-C3N4: Unraveling the superior stability and catalytic activity of Rh in hydroformylation reactions

Authors: Roger Monreal-Corona, Lole Jurado, Hiroya Ishikawa, Martí Gimferrer, Albert Poater, Luis F. Bobadilla, M. Rosa Axet, Sergio Posada-Pérez

Applied Surface Science, 2025, 698, 163050

DOI: 10.1016/j.apsusc.2025.163050

Keywords: Computational chemistry, Joint Exp-Comp, Nanomaterials, Predictive Chemistry, Reaction mechanisms

Excision of organic macrocycles from covalent organic frameworks

Authors: Roberto Sánchez-Naya, Juan Pablo Cavalieri, Jorge Albalad, Alba Cortés-Martínez, Kaiyu Wang, Carles Fuertes-Espinosa, Teodor Parella, Sara Fiori, Esteve Ribas, Aitor Mugarza, Xavi Ribas, Jordi Faraudo, Omar M. Yaghi, Inhar Imaz, Daniel Maspoch

Science, 2025, 388, 6753, 1318-1323

DOI: 10.1126/science.adw4126

Keywords: Nanomaterials, Oxidation, Supramolecular chemistry

Hydrogen Evolution and Carbon Dioxide Reduction Pathways on Graphitic Carbon Nitride Decorated by Single Atoms of Transition Metals‡

Authors: Anna Vidal-López, Joan Gassó-Capdevila, Miquel Solà, Albert Poater, Sergio Posada-Pérez

The Journal of Physical Chemistry C, 2025, 129, 17, 8075-8085

DOI: 10.1021/acs.jpcc.4c08038

Keywords: Computational chemistry, Nanomaterials, Reaction mechanisms, Sustainable catalysis

Unraveling aromaticity: the dual worlds of pyrazole, pyrazoline, and 3D carborane

Authors: Zahra Noori, Miquel Solà, Clara Viñas, Francesc Teixidor, Jordi Poater

Beilstein Journal of Organic Chemistry, 2025, 21, 412-420

DOI: 10.3762/bjoc.21.29

Keywords: Aromaticity, Chemical bonding, Nanomaterials

Density Functional Theory Investigation of 2D Phase Separated Graphene/Hexagonal Boron Nitride Monolayers; Band Gap, Band Edge Positions, and Photo Activity

Authors: Eoin M. O’Sullivan, Nicole Grobert, Marcel Swart

The Journal of Physical Chemistry C, 2025, 129, 1, 638-647

DOI: 10.1021/acs.jpcc.4c06121

Keywords: Computational chemistry, Nanomaterials, Spectroscopy

Unlocking the limitations of layered LiNiO2: Insights from DFT simulations on its viability as a cathode material for aqueous Lithium-ion batteries

Authors: Gibu George, Artur Brotons-Rufes, Albert Poater, Miquel Solà, Sergio Posada-Pérez

Journal of Power Sources, 2025, 625, 235650

DOI: 10.1016/j.jpowsour.2024.235650

Keywords: Electron and energy transfer, Nanomaterials

A comprehensive review of approaches, systems, and materials used in adsorption-based atmospheric water harvesting

Authors: Muhammad Ehtisham, Muhammad Saeed-Ul-Hassan, Albert Poater

Science of The Total Environment, 2025, 958, 177885

DOI: 10.1016/j.scitotenv.2024.177885

Keywords: Biomolecules and biomaterials, Nanomaterials, Sustainable catalysis, Translational research

Aromaticity of all-metal clusters

Authors: Miquel Solà, Alvaro Muñoz-Castro

Chemical Communications, 2025, 61, 75, 14280-14291

DOI: 10.1039/d5cc03842a

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials

2024

Computational Insights into the Regioselectivity of 1,3-Dipolar Cycloadditions inside Carbon Nanotubes

Authors: Michele Tomasini, Tainah Dorina Marforio, Matteo Calveresi, Albert Poater, Jordi Poater

The Journal of Physical Chemistry C, 2024, 128, 36, 14961-14971

DOI: 10.1021/acs.jpcc.4c03830

Keywords: Chemical bonding, Confined space, Nanomaterials, Non-covalent interactions, Predictive Chemistry

Chemical dealcoholation of MgCl2·EtOH adduct by Al compounds and its effect on the performance of Ziegler–Natta catalysts

Authors: Reza Bazvand, Naeimeh Bahri‐Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater

Applied Organometallic Chemistry, 2024, 38, 3

DOI: 10.1002/aoc.7300

Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Sustainable catalysis

Unveiling Oxygen Evolution Reaction on LiCoO2 Cathode: Insights for the Development of High‐Performance Aqueous Lithium‐ion Batteries

Authors: Gibu George, Albert Poater, Miquel Solà, Sergio Posada‐Pérez

Batteries & Supercaps, 2024, 7, 2

DOI: 10.1002/batt.202300452

Keywords: Electron and energy transfer, Nanomaterials, Oxidation

Luminescent Chiral Furanol‐PAHs via Straightforward Ni‐Catalysed Csp2−F Functionalization: Mechanistic Insights into the Scholl Reaction

Authors: Judith Sala, Lorena Capdevila, Cristina Berga, Araceli de Aquino, Laura Rodríguez, Sílvia Simon, Xavi Ribas

Chemistry – A European Journal, 2024, 30, 5

DOI: 10.1002/chem.202303200

Keywords: Computational chemistry, Homogeneous catalysis, Nanomaterials, Reaction mechanisms, Spectroscopy

2023

Connectivity Defects in Metallo-Supramolecular Polymer Networks at Different Self-Sorting Regimes

Authors: Mostafa Ahmadi, Lucas Löser, Gerard Pareras, Albert Poater, Kay Saalwächter, Sebastian Seiffert

Chemistry of Materials, 2023, 35, 10, 4026-4037

DOI: 10.1021/acs.chemmater.3c00360

Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Organometallics, Predictive Chemistry

Single─Not Double─3D-Aromaticity in an Oxidized Closo Icosahedral Dodecaiodo-Dodecaborate Cluster

Authors: Jordi Poater, Sílvia Escayola, Albert Poater, Francesc Teixidor, Henrik Ottosson, Clara Viñas, Miquel Solà

Journal of the American Chemical Society, 2023, 145, 41, 22527-22538

DOI: 10.1021/jacs.3c07335

Keywords: Aromaticity, Chemical bonding, Excited states, Nanomaterials