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Results: 10

Zahra Noori, Miquel Solà, Clara Viñas, Francesc Teixidor, Jordi Poater
Unraveling aromaticity: the dual worlds of pyrazole, pyrazoline, and 3D carborane
Beilstein J. Org. Chem., 2025, 21, 412-420
DOI: 10.3762/bjoc.21.29
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Nanomaterials

Eoin M. O’Sullivan, Nicole Grobert, Marcel Swart
Density Functional Theory Investigation of 2D Phase Separated Graphene/Hexagonal Boron Nitride Monolayers; Band Gap, Band Edge Positions, and Photo Activity
J. Phys. Chem. C, 2025, 129, 638-647
DOI: 10.1021/acs.jpcc.4c06121
OpenAccess: Link
Keywords: Computational chemistry, Nanomaterials, Spectroscopy

Gibu George, Artur Brotons-Rufes, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Unlocking the limitations of layered LiNiO2: Insights from DFT simulations on its viability as a cathode material for aqueous Lithium-ion batteries
Journal of Power Sources, 2025, 625, 235650-
DOI: 10.1016/j.jpowsour.2024.235650
OpenAccess: Link
Keywords: Electron and energy transfer, Nanomaterials

Mesías Orozco-Ic, Luis Soriano-Agueda, Sílvia Escayola, Dage Sundholm, Gabriel Merino, Eduard Matito
Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study
J. Org. Chem., 2024, 89, 2459-2466
DOI: 10.1021/acs.joc.3c02485
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials

Michele Tomasini, Tainah Dorina Marforio, Matteo Calveresi, Albert Poater, Jordi Poater
Computational Insights into the Regioselectivity of 1,3-Dipolar Cycloadditions inside Carbon Nanotubes
J. Phys. Chem. C, 2024, 128, 14961-14971
DOI: 10.1021/acs.jpcc.4c03830
OpenAccess: Link
Keywords: Chemical bonding, Confined space, Nanomaterials, Non-covalent interactions, Predictive Chemistry

Reza Bazvand, Naeimeh Bahri-Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater
Chemical dealcoholation of MgCl2 ·EtOH adduct by Al compounds and its effect on the performance of Ziegler–Natta catalysts
Applied Organom Chemis, 2023, 38, e7300
DOI: 10.1002/aoc.7300
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Sustainable Catalysis

Gibu George, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Unveiling Oxygen Evolution Reaction on LiCoO2 Cathode: Insights for the Development of High‐Performance Aqueous Lithium‐ion Batteries
Batteries & Supercaps, 2023, 7, e202300452
DOI: 10.1002/batt.202300452
OpenAccess: Link
Keywords: Electron and energy transfer, Nanomaterials, Oxidation

Mostafa Ahmadi, Lucas Löser, Gerard Pareras, Albert Poater, Kay Saalwächter, Sebastian Seiffert
Connectivity Defects in Metallo-Supramolecular Polymer Networks at Different Self-Sorting Regimes
Chem. Mater., 2023, 35, 4026-4037
DOI: 10.1021/acs.chemmater.3c00360
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Organometallics, Predictive Chemistry

Judith Sala, Lorena Capdevila, Cristina Berga, Araceli de Aquino, Laura Rodréguez, Sílvia Simon, Xavi Ribas
Luminescent Chiral Furanol‐PAHs via Straightforward Ni‐Catalysed Csp2 −F Functionalization: Mechanistic Insights into the Scholl Reaction
Chemistry A European J, 2023, 30, e202303200
DOI: 10.1002/chem.202303200
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Nanomaterials, Reaction mechanisms, Spectroscopy

Jordi Poater, Sílvia Escayola, Albert Poater, Francesc Teixidor, Henrik Ottosson, Clara Viñas, Miquel Solà
Single─Not Double─3D-Aromaticity in an OxidizedCloso Icosahedral Dodecaiodo-Dodecaborate Cluster
J. Am. Chem. Soc., 2023, 145, 22527-22538
DOI: 10.1021/jacs.3c07335
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Nanomaterials

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