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2024

Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach

Authors: Abdul Rajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, Jason J. Pajski, Sadain Zafar, Raisul Awal Mahmood, Muhammad Usman Khan, Albert Poater, Mohit Chawla, Luigi Cavallo

Results in Surfaces and Interfaces, 2024, 14, 100175

DOI: 10.1016/j.rsurfi.2023.100175

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable catalysis

Merging photoredox with metalloenzymatic catalysis for enantioselective decarboxylative C(sp3)‒N3 and C(sp3)‒SCN bond formation

Authors: Jinyan Rui, Xinpeng Mu, Jordi Soler, Jared C. Paris, Yisong Guo, Marc Garcia-Borràs, Xiongyi Huang

Nature Catalysis, 2024, 7, 12, 1394-1403

DOI: 10.1038/s41929-024-01257-7

Keywords: Biocatalysis, Computational chemistry, Enzyme design

Selective Cross‐Metathesis Versus Ring‐Closing Metathesis of Terpenes, Taking the Path Less Travelled

Authors: Keren Iudanov, Noy B. Nechmad, Albert Poater, N. Gabriel Lemcoff

Angewandte Chemie International Edition, 2024, 63, 52

DOI: 10.1002/anie.202412430

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

Biocatalytic asymmetric aldol addition into unactivated ketones

Authors: Samantha K. Bruffy, Anthony Meza, Jordi Soler, Tyler J. Doyon, Seth H. Young, Jooyeon Lim, Kathryn G. Huseth, Patrick H. Willoughby, Marc Garcia-Borràs, Andrew R. Buller

Nature Chemistry, 2024, 16, 12, 2076-2083

DOI: 10.1038/s41557-024-01647-1

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

Design and Synthesis of a Novel Catalytic System Based on Pd Supported on Alumina Extrudates for Hydrotreating of PAO Lubricants

Authors: Mahsa Karimi, Samahe Sadjadi, Hassan Arabi, Naeimeh Bahri‐Laleh, Albert Poater

Applied Organometallic Chemistry, 2024, 38, 12

DOI: 10.1002/aoc.7730

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

Investigating Excited States and Absorption Spectra of the Poly-cyclopenta-dithiophene-benzothiadiazole Oligomers (Poly-CPDTBT)—A Theoretical Study

Authors: Jun Wang, Yuting Huang, Yajing Wang, Bo Durbeej, Lluís Blancafort

Molecules, 2024, 29, 22, 5348

DOI: 10.3390/molecules29225348

Keywords: Computational chemistry, Electron and energy transfer, Excited states, Photovoltaic materials

Preserving precise choreography of bonds in Z-stereoretentive olefin metathesis by using quinoxaline-2,3-dithiolate ligand

Authors: Łukasz Grzesiński, Maryana Nadirova, Jannick Guschlbauer, Artur Brotons-Rufes, Albert Poater, Anna Kajetanowicz, Karol Grela

Nature Communications, 2024, 15, 1

DOI: 10.1038/s41467-024-52876-4

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

A green approach to synthesize polybutene lubricants from mixed C4 monomers using supported dendritic ionic liquids

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

Ring Opening Polymerization of Six- and Eight-Membered Racemic Cyclic Esters for Biodegradable Materials

Authors: Andrea Grillo, Yolanda Rusconi, Massimo Christian D'Alterio, Claudio De Rosa, Giovanni Talarico, Albert Poater

International Journal of Molecular Sciences, 2024, 25, 3, 1647

DOI: 10.3390/ijms25031647

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

Enantio- and Diastereodivergent Cyclopropanation of Allenes by Directed Evolution of an Iridium-Containing Cytochrome

Authors: Brandon J. Bloomer, Isaac A. Joyner, Marc Garcia-Borràs, Derek B. Hu, Martí Garçon, Andrew Quest, Consuelo Ugarte Montero, Isaac F. Yu, Douglas S. Clark, John F. Hartwig

Journal of the American Chemical Society, 2024, 146, 3, 1819-1824

DOI: 10.1021/jacs.3c13011

Keywords: Biocatalysis, Computational chemistry, Cycloaddition, Enzyme design

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

The metal role on the activity and stereoselectivity of ring opening polymerization of racemic lactide promoted by Salen catalysts

Authors: Yolanda Rusconi, Massimo Christian D'Alterio, Andrea Grillo, Albert Poater, Claudio De Rosa, Giovanni Talarico

Polymer, 2024, 292, 126639

DOI: 10.1016/j.polymer.2023.126639

Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Regioselectivite functionalization

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

Tuning the steric hindrance of alkylamines: a predictive model of steric editing of planar amines

Authors: Michele Tomasini, Maria Voccia, Lucia Caporaso, Michal Szostak, Albert Poater

Chemical Science, 2024, 15, 33, 13405-13414

DOI: 10.1039/d4sc03873h

Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Organometallics

Unveiling structural and energetic characterization of the emissive RNA alphabet anchored in the methylthieno[3,4-d]pyrimidine heterocycle core

Authors: Mohit Chawla, Albert Poater, Romina Oliva, Luigi Cavallo

Physical Chemistry Chemical Physics, 2024, 26, 22, 16358-16368

DOI: 10.1039/d3cp06136a

Keywords: Chemical bonding, Computational chemistry

%VBur index and steric maps: from predictive catalysis to machine learning

Authors: Sílvia Escayola, Naeimeh Bahri-Laleh, Albert Poater

Chemical Society Reviews, 2024, 53, 2, 853-882

DOI: 10.1039/d3cs00725a

Keywords: Chemical bonding, Computational chemistry, Machine learning, Predictive Chemistry, 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

Suzuki–Miyaura Cross-Coupling of Amides by N–C Cleavage Mediated by Air-Stable, Well-Defined [Pd(NHC)(sulfide)Cl2] Catalysts: Reaction Development, Scope, and Mechanism

Authors: Shiyi Yang, Xiang Yu, Yaxu Liu, Michele Tomasini, Lucia Caporaso, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak

The Journal of Organic Chemistry, 2023, 88, 15, 10858-10868

DOI: 10.1021/acs.joc.3c00912

Keywords: Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Organometallics, 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

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