Publications

Authors: Amirhossein Ghavampoor, Naeimeh Bahri-Laleh, Samahe Sadjadi, Mehdi Nekoomanesh, Amir Vahid, Josep Duran, Maciej Spiegel, Albert Poater

Journal of Molecular Liquids, 2024, 412, 125814

DOI: 10.1016/j.molliq.2024.125814

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Organometallics

Stability of [10–12]cycloparaphenylene complexes with pristine fullerenes C76,78,84 and endohedral metallofullerenes M3N@C78,80

Authors: Markus Freiberger, Olga A. Stasyuk, M. Eugenia Pérez-Ojeda, Luis A. Echegoyen, Miquel Solà, Thomas Drewello

Nanoscale, 2024, 16, 45, 21068-21076

DOI: 10.1039/d4nr02287d

Keywords: Chemical bonding, Joint Exp-Comp, Non-covalent interactions, Supramolecular chemistry

Mechanistic insights into the rhodium catalysed dehydrogenative cycloaddition of cyano-yne-allene substrates

Authors: Àlex Díaz-Jiménez, Anna Roglans, Miquel Solà, Anna Pla-Quintana

Organic Chemistry Frontiers, 2024, 11, 13, 3655-3662

DOI: 10.1039/d4qo00378k

Keywords: Cycloaddition, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Reaction mechanisms

Iron-catalyzed synthesis of substituted 3-arylquinolin-2(1H)-ones via an intramolecular dehydrogenative coupling of amido-alcohols

Authors: Léo Bettoni, Nicolas Joly, Inès Mendas, Matteo Maria Moscogiuri, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

Organic & Biomolecular Chemistry, 2024, 22, 34, 6933-6940

DOI: 10.1039/d4ob00649f

Keywords: Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms, Sustainable catalysis

One- and two-photon absorption spectra of organoboron complexes: vibronic and environmental effects

Authors: Elizaveta F. Petrusevich, Heribert Reis, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2024, 26, 17, 13239-13250

DOI: 10.1039/d4cp01089b

Keywords: Computational chemistry, Excited states, Joint Exp-Comp, Nonlinear optical properties, Spectroscopy

2023

Ti(III) Catalysts for CO2/Epoxide Copolymerization at Unusual Ambient Pressure Conditions

Authors: Ignacio Sancho, Marta Navarro, Marc Montilla, Pedro Salvador, Cristina Santamaría, Josep M. Luis, Alberto Hernán-Gómez

Inorganic Chemistry, 2023, 62, 37, 14873-14887

DOI: 10.1021/acs.inorgchem.3c01249

Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Decoding the CO2 Reduction Mechanism of a Highly Active Organometallic Manganese Electrocatalyst: Direct Observation of a Hydride Intermediate and Its Implications

Authors: Sergio Fernández, Federico Franco, Marta Martínez Belmonte, Sofia Friães, Beatriz Royo, Josep M. Luis, Julio Lloret-Fillol

ACS Catalysis, 2023, 13, 15, 10375-10385

DOI: 10.1021/acscatal.3c01430

Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Sustainable catalysis

Reversing the Enantioselectivity of Enzymatic Carbene N−H Insertion Through Mechanism‐Guided Protein Engineering**

Authors: Carla Calvó‐Tusell, Zhen Liu, Kai Chen, Frances H. Arnold, Marc Garcia‐Borràs

Angewandte Chemie International Edition, 2023, 62, 35

DOI: 10.1002/anie.202303879

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Computational-Aided Engineering of a Selective Unspecific Peroxygenase toward Enantiodivergent β-Ionone Hydroxylation

Authors: Judith Münch, Jordi Soler, Nicole Hünecke, Dominik Homann, Marc Garcia-Borràs, Martin J. Weissenborn

ACS Catalysis, 2023, 13, 13, 8963-8972

DOI: 10.1021/acscatal.3c00702

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments

Authors: Nicolas Joly, Martí Gimferrer, Sílvia Escayola, Maria Cendra, Sébastien Coufourier, Jean-François Lohier, Quentin Gaignard Gaillard, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Albert Poater

Organometallics, 2023, 42, 14, 1784-1792

DOI: 10.1021/acs.organomet.3c00025

Keywords: Aromaticity, Chemical bonding, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Engineered cytochrome P450 for direct arylalkene-to-ketone oxidation via highly reactive carbocation intermediates

Authors: Sebastian Gergel, Jordi Soler, Alina Klein, Kai H. Schülke, Bernhard Hauer, Marc Garcia-Borràs, Stephan C. Hammer

Nature Catalysis, 2023, 6, 7, 606-617

DOI: 10.1038/s41929-023-00979-4

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp, Sustainable catalysis

Self-Sorting of Transient Polymer Networks by the Selective Formation of Heteroleptic Metal–Ligand Complexes

Authors: Mostafa Ahmadi, Albert Poater, Sebastian Seiffert

Macromolecules, 2023, 56, 4, 1390-1401

DOI: 10.1021/acs.macromol.2c02046

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Supramolecular chemistry

Base‐Stabilized Phosphinidene Oxide, Imide and Sulfide

Authors: Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Georgii I. Nikonov

Chemistry – A European Journal, 2023, 29, 59

DOI: 10.1002/chem.202301842

Keywords: Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Site selective gold(i)-catalysed benzylic C–H amination via an intermolecular hydride transfer to triazolinediones

Authors: Kevin Bevernaege, Nikolaos V. Tzouras, Albert Poater, Luigi Cavallo, Steven P. Nolan, Fady Nahra, Johan M. Winne

Chemical Science, 2023, 14, 36, 9787-9794

DOI: 10.1039/d3sc03683a

Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics

2022

pH-Responsive Gelation in Metallo-Supramolecular Polymers Based on the Protic Pyridinedicarboxamide Ligand

Authors: Mostafa Ahmadi, Farhad Panahi, Naeimeh Bahri-Laleh, Mohammad Sabzi, Gerard Pareras, Bruno N. Falcone, Albert Poater

Chemistry of Materials, 2022, 34, 13, 6155-6169

DOI: 10.1021/acs.chemmater.2c01346

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Supramolecular chemistry

Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy

Authors: Alex Iglesias-Reguant, Judyta Zielak-Milewska, Tomasz Misiaszek, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski

The Journal of Organic Chemistry, 2022, 87, 22, 15159-15165

DOI: 10.1021/acs.joc.2c01660

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Spectroscopy

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