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2023

Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling

Authors: Jesús Antonio Luque-Urrutia, Thalía Ortiz-García, Miquel Solà, Albert Poater

Inorganics, 2023, 11, 2, 88

DOI: 10.3390/inorganics11020088

Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono- and Dinitrosyl Species En Route to a Cupric Hyponitrite Intermediate

Authors: Mayukh Bhadra, Therese Albert, Alicja Franke, Verena Josef, Ivana Ivanović-Burmazović, Marcel Swart, Pierre Moënne-Loccoz, Kenneth D. Karlin

Journal of the American Chemical Society, 2023, 145, 4, 2230-2242

DOI: 10.1021/jacs.2c09874

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

Predictive catalysis: a valuable step towards machine learning

Authors: Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater

Trends in Chemistry, 2023, 5, 12, 935-946

DOI: 10.1016/j.trechm.2023.10.005

Keywords: Chemical bonding, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

The application of aromaticity and antiaromaticity to reaction mechanisms

Authors: Qin Zhu, Shuwen Chen, Dandan Chen, Lu Lin, Kui Xiao, Liang Zhao, Miquel Solà, Jun Zhu

Fundamental Research, 2023, 3, 6, 926-938

DOI: 10.1016/j.fmre.2023.04.004

Keywords: Aromaticity, Cycloaddition, Fullerenes, Reaction mechanisms

Exploring microstructure of MgCl2·nEtOH adducts for Ziegler-Natta catalysts

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

Journal of Molecular Structure, 2023, 1291, 136098

DOI: 10.1016/j.molstruc.2023.136098

Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

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

C–S couplings catalyzed by Ni(II) complexes of the type [(NHC)Ni(Cp)(Br)]

Authors: Eduardo Jaimes–Romano, Hugo Valdés, Simon Hernández–Ortega, Rosa Mollfulleda, Marcel Swart, David Morales–Morales

Journal of Catalysis, 2023, 426, 247-256

DOI: 10.1016/j.jcat.2023.07.001

Keywords: Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms, Spin states

Characterization of a Ferryl Flip in Electronically Tuned Nonheme Complexes. Consequences in Hydrogen Atom Transfer Reactivity

Authors: Valeria Dantignana, M. Carmen Pérez‐Segura, Pau Besalú‐Sala, Estefanía Delgado‐Pinar, Álvaro Martínez‐Camarena, Joan Serrano‐Plana, Andrea Álvarez‐Núñez, Carmen E. Castillo, Enrique García‐España, Josep M. Luis, Manuel G. Basallote, Miquel Costas, Anna Company

Angewandte Chemie International Edition, 2023, 62, 2

DOI: 10.1002/anie.202211361

Keywords: High-valent metal complexes, Oxidation, Reaction mechanisms

A Common Active Intermediate in the Oxidation of Alkenes, Alcohols and Alkanes with H2O2 and a Mn(II)/Pyridin‐2‐Carboxylato Catalyst

Authors: Johann B. Kasper, Pattama Saisaha, Maurits de Roo, Mitchell J. Groen, Laia Vicens, Margarida Borrell, Johannes W. de Boer, Ronald Hage, Miquel Costas, Wesley R. Browne

ChemCatChem, 2023, 15, 1

DOI: 10.1002/cctc.202201072

Keywords: Catalysis, Oxidation, Reaction mechanisms, Spectroscopy, Sustainable catalysis

Carbon Dioxide Conversion on Supported Metal Nanoparticles: A Brief Review

Authors: Sergio Posada-Pérez, Miquel Solà, Albert Poater

Catalysts, 2023, 13, 2, 305

DOI: 10.3390/catal13020305

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

Intramolecular Interception of the Remote Position of Vinylcarbene Silver Complex Intermediates by C(sp3)−H Bond Insertion

Authors: Àlex Díaz‐Jiménez, Roger Monreal‐Corona, Albert Poater, María Álvarez, Elena Borrego, Pedro J. Pérez, Ana Caballero, Anna Roglans, Anna Pla‐Quintana

Angewandte Chemie International Edition, 2023, 62, 5

DOI: 10.1002/anie.202215163

Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Sustainable catalysis

Chain Walking in the AlCl3 Catalyzed Cationic Polymerization of α‐Olefins

Authors: Amene Rahbar, Bruno Falcone, Gerard Pareras, Mehdi Nekoomanesh‐Haghighi, Naeimeh Bahri‐Laleh, Albert Poater

ChemPlusChem, 2023, 88, 1

DOI: 10.1002/cplu.202200432

Keywords: Chemical bonding, Computational chemistry, Reaction mechanisms, Spectroscopy

An investigation of steric influence on the reactivity of FeV(O)(OH) tautomers in stereospecific C–H hydroxylation

Authors: Mainak Mitra, Alexander Brinkmeier, Yong Li, Margarida Borrell, Arnau Call, Julio Lloret Fillol, Michael G. Richmond, Miquel Costas, Ebbe Nordlander

Dalton Transactions, 2023, 52, 12, 3596-3609

DOI: 10.1039/d2dt00725h

Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

Generation of Ru(iii)-hypochlorite with resemblance to the heme-dependent haloperoxidase enzyme

Authors: Rakesh Kumar, Faiza Ahsan, Ayushi Awasthi, Marcel Swart, Apparao Draksharapu

Dalton Transactions, 2023, 52, 35, 12552-12559

DOI: 10.1039/d3dt02028b

Keywords: Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Spectroscopy, Spin states

The peptide bond rupture mechanism in the serine proteases: an in silico study based on sequential scale models

Authors: Erik Díaz-Cervantes, Juvencio Robles, Miquel Solà, Marcel Swart

Physical Chemistry Chemical Physics, 2023, 25, 11, 8043-8049

DOI: 10.1039/d2cp04872h

Keywords: Computational chemistry, Confined space, Reaction mechanisms

2D carbon nitride as a support with single Cu, Ag, and Au atoms for carbon dioxide reduction reaction

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

Physical Chemistry Chemical Physics, 2023, 25, 12, 8574-8582

DOI: 10.1039/d3cp00392b

Keywords: Computational chemistry, Reaction mechanisms, Sustainable catalysis

Cycloaddition of CO2 to epoxides “around water”: a strategy to apply and recycle efficient water-soluble bio-based organocatalysts in biphasic media

Authors: Tharinee Theerathanagorn, Anna Vidal-López, Aleix Comas-Vives, Albert Poater, Valerio D′ Elia

Green Chemistry, 2023, 25, 11, 4336-4349

DOI: 10.1039/d2gc04589c

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

H-Bonding leading to latent initiators for olefin metathesis polymerization

Authors: Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Albert Poater

Faraday Discussions, 2023, 244, 252-268

DOI: 10.1039/d2fd00163b

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

Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction

Authors: 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

Catalysis Science & Technology, 2023, 13, 5, 1425-1436

DOI: 10.1039/d2cy02094g

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Site-selective methylene C–H oxidation of an alkyl diamine enabled by supramolecular recognition using a bioinspired manganese catalyst

Authors: Arnau Vicens, Laia Vicens, Giorgio Olivo, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas

Faraday Discussions, 2023, 244, 51-61

DOI: 10.1039/d2fd00177b

Keywords: Catalysis, Oxidation, Reaction mechanisms, Supramolecular chemistry, Sustainable catalysis

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