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2023

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

Metallic–Organic Cages (MOCs) with Heterometallic Character: Flexibility-Enhancing MOFs

Authors: Sergio Posada-Pérez, Jordi Poater, Naeimeh Bahri-Laleh, Albert Poater

Catalysts, 2023, 13, 2, 317

DOI: 10.3390/catal13020317

Keywords: Aromaticity, Computational chemistry, Nanocages, Non-covalent interactions, Supramolecular chemistry

Nano-scaled halloysite-supported dicationic ionic liquids as effective additives in the production of low viscosity polyalphaolefin oils by AlCl3 co-initiator

Authors: Arshia Dehghani, S. Sadra Mohammad Nafari, Naeimeh Bahri-Laleh, Leila Moballegh, Samahe Sadjadi, Mehrsa Emami, Montserrat Rodríguez-Pizarro, Albert Poater

Journal of Molecular Liquids, 2023, 391, 123373

DOI: 10.1016/j.molliq.2023.123373

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

Influence of the Ethanol Content of Adduct on the Comonomer Incorporation of Related Ziegler–Natta Catalysts in Propylene (Co)polymerizations

Authors: Mohammadreza Mehdizadeh, Fereshteh Karkhaneh, Mehdi Nekoomanesh, Samahe Sadjadi, Mehrsa Emami, HamidReza Teimoury, Mehrdad Salimi, Miquel Solà, Albert Poater, Naeimeh Bahri-Laleh, Sergio Posada-Pérez

Polymers, 2023, 15, 23, 4476

DOI: 10.3390/polym15234476

Keywords: Chemical bonding, Computational chemistry, Organometallics, Sustainable catalysis

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

A quick solvation energy estimator based on electronegativity equalization

Authors: Sergei F. Vyboishchikov

Journal of Computational Chemistry, 2023, 44, 3, 307-318

DOI: 10.1002/jcc.26894

Keywords: Computational chemistry, Method development

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

Protoglobin‐Catalyzed Formation of cis‐Trifluoromethyl‐Substituted Cyclopropanes by Carbene Transfer

Authors: Lucas Schaus, Anuvab Das, Anders M. Knight, Gonzalo Jimenez‐Osés, K. N. Houk, Marc Garcia‐Borràs, Frances H. Arnold, Xiongyi Huang

Angewandte Chemie International Edition, 2023, 62, 4

DOI: 10.1002/anie.202208936

Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins

Application of SSIR Method for the Design of Fungicides

Authors: Jesus Vicente de Julián-Ortiz, Emili Besalú

Applied Sciences, 2023, 13, 2, 1122

DOI: 10.3390/app13021122

Keywords: Computational chemistry, Method development, Predictive Chemistry

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

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

Self-organization of metallo-supramolecular polymer networks by free formation of pyridine–phenanthroline heteroleptic complexes

Authors: Mostafa Ahmadi, Cora Sprenger, Gerard Pareras, Albert Poater, Sebastian Seiffert

Soft Matter, 2023, 19, 42, 8112-8123

DOI: 10.1039/d3sm01136d

Keywords: Chemical bonding, Computational chemistry, Supramolecular chemistry

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

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

Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment

Authors: Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2023, 25, 44, 30193-30197

DOI: 10.1039/d3cp04276f

Keywords: Computational chemistry, Excited states, Method development, Spectroscopy

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