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2024

Influence of the reaction conditions on the Ziegler-Natta catalyzed ethylene polymerization: Kinetics and properties of the resulting polymers

Authors: Nazanin Moeini, Hamidreza Teimoury, Mehrdad Salimi, Naeimeh Bahri-Laleh, Mohammad Joshaghani, Josep Duran, Albert Poater, Sergio Posada-Pérez

Polymer, 2024, 293, 126640

DOI: 10.1016/j.polymer.2023.126640

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

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

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

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

Mechanism of Dinitrogen Photoactivation by P2PPhFe Complexes: Thermodynamic and Kinetic Computational Studies

Authors: Camilo Prada, Eugenia Dzib, Francisco Núñez-Zarur, Pedro Salvador, Gabriel Merino, Carmen J. Calzado, Jhon Zapata-Rivera

Inorganic Chemistry, 2024, 63, 44, 21364-21374

DOI: 10.1021/acs.inorgchem.4c04006

Keywords: Chemical bonding, Reaction mechanisms, Real-space analysis

Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C36

Authors: Athul Santha Bhaskaran, Dani Romero del Blanco, Adrià Romero‐Rivera, Sílvia Osuna, Marcel Swart

Chemistry – A European Journal, 2024, 30, 58

DOI: 10.1002/chem.202401568

Keywords: Chemical bonding, Nanocages, 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

Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations

Authors: Luis Leyva‐Parra, Ricardo Pino‐Rios, Diego Inostroza, Miquel Solà, Mercedes Alonso, William Tiznado

Chemistry – A European Journal, 2024, 30, 1

DOI: 10.1002/chem.202302415

Keywords: Aromaticity, Chemical bonding, Method development

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

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

Formation and reactivity of a unique M⋯C–H interaction stabilized by carborane cages

Authors: Xin-Ran Liu, Peng-Fei Cui, Yago García-Rodeja, Miquel Solà, Guo-Xin Jin

Chemical Science, 2024, 15, 24, 9274-9280

DOI: 10.1039/d4sc01158a

Keywords: Chemical bonding, Non-covalent interactions

Designing potentially singlet fission materials with an anti-Kasha behaviour

Authors: Ricardo Pino-Rios, Rodrigo Báez-Grez, Dariusz W. Szczepanik, Miquel Solá

Physical Chemistry Chemical Physics, 2024, 26, 21, 15386-15392

DOI: 10.1039/d4cp01284d

Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials, Spin states

Aromaticity: Types, Rules, and Quantification

Authors: Miquel Solà

Comprehensive Computational Chemistry, 2024, 189-209

DOI: 10.1016/b978-0-12-821978-2.00061-1

Keywords: Aromaticity, Chemical bonding, Excited states

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

2023

On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds

Authors: Jordi Poater, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt, Miquel Solà

Nature Communications, 2023, 14, 1

DOI: 10.1038/s41467-023-39498-y

Keywords: Chemical bonding, Non-covalent interactions, Organometallics

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

PtII−N‐Heterocyclic Carbene Complexes in Solvent‐Free Alkene Hydrosilylation

Authors: Benon P. Maliszewski, Tahani A. C. A. Bayrakdar, Perrine Lambert, Lama Hamdouna, Xavier Trivelli, Luigi Cavallo, Albert Poater, Marek Beliš, Olivier Lafon, Kristof Van Hecke, Dominic Ormerod, Catherine S. J. Cazin, Fady Nahra, Steven P. Nolan

Chemistry – A European Journal, 2023, 29, 40

DOI: 10.1002/chem.202301259

Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Organometallics, Reaction mechanisms

Clay-supported acidic ionic liquid as an efficient catalyst for conversion of carbohydrates to 5-hydroxymethylfurfural

Authors: Samahe Sadjadi, Neda Abedian-Dehaghani, Majid M. Heravi, Xuemin Zhong, Peng Yuan, Josep Duran, Albert Poater, Naeimeh Bahri-Laleh

Journal of Molecular Liquids, 2023, 382, 121847

DOI: 10.1016/j.molliq.2023.121847

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

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