Publications

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Results: 213

Mohit Chawla, Albert Poater, Romina Oliva, Luigi Cavallo
Unveiling structural and energetic characterization of the emissive RNA alphabet anchored in the methylthieno[3,4-d ]pyrimidine heterocycle core
Phys. Chem. Chem. Phys., 2024, 26, 16358-16368
DOI: 10.1039/D3CP06136A
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry

Yolanda Rusconi, Massimo Christian D’Alterio, Andrea Grillo, Albert Poater, Claudio De Rosa, Giovanni Talarico
The metal role on the activity and stereoselectivity of ring opening polymerization of racemic lactide promoted by Salen catalysts
Polymer, 2024, 292, 126639
DOI: 10.1016/j.polymer.2023.126639
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Regioselectivite functionalization

Nazanin Moeini, Hamidreza Teimoury, Mehrdad Salimi, Naeimeh Bahri-Laleh, Mohammad Joshaghani, Josep Duran, Albert Poater, Sergio Posada-Pérez
Influence of the reaction conditions on the Ziegler-Natta catalyzed ethylene polymerization: Kinetics and properties of the resulting polymers
Polymer, 2024, 293, 126640-
DOI: 10.1016/j.polymer.2023.126640
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Reaction mechanisms, Regioselectivite functionalization

AbdulRajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, Jason J. Pajski, Sadain Zafar, RaisulAwal Mahmood, MuhammadUsman Khan, Albert Poater, Mohit Chawla, Luigi Cavallo
Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach
Results in Surfaces and Interfaces, 2024, 14, 100175-
DOI: 10.1016/j.rsurfi.2023.100175
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Jonathan Trouvé, Purushothaman Rajeshwaran, Michele Tomasini, Antoine Perennes, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria
Fast and Selective β-C–H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights
ACS Catal., 2023, 13, 7715-7729
DOI: 10.1021/acscatal.3c01742
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

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, Sergio Posada-Pérez, Albert Poater, Miquel Solà
Density Functional Investigation of the Interaction of H2O with Spinel Li1-xMn2O4 Surfaces: Implications for Aqueous Li-ion Batteries
Applied Surface Science, 2023, 612, 155822-
DOI: 10.1016/j.apsusc.2022.155822
OpenAccess: –
Keywords: Chemical bonding, Density Functional Theory, Electron and energy transfer

Lole Jurado, Jerome Esvan, Ligia A. Luque-Álvarez, Luis F. Bobadilla, José A. Odriozola, Sergio Posada-Pérez, Albert Poater, Aleix Comas-Vives, M. Rosa Axet
Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction
Catal. Sci. Technol., 2023, 13, 1425-1436
DOI: 10.1039/d2cy02094g
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

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

Martí Gimferrer, Sergi Danés, Eva Vos, Cem B. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, Diego M. Andrada
Reply to the ‘Comment on “The oxidation state in low-valent beryllium and magnesium compounds”’ by S. Pan and G. Frenking,Chem. Sci. , 2022,13 , DOI: 10.1039/D2SC04231B
Chem. Sci., 2023, 14, 384-392
DOI: 10.1039/D2SC05769G
OpenAccess: Link
Keywords: Chemical bonding, Electron delocalization, Real-space analysis