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Results: 256

Miad Mashayekhi, Leila Moballegh, Naeimeh Bahri-Laleh, Samahe Sadjadi, Albert Poater
Ionic liquids as modifier for the oligomerization of α-olefins to reactive poly (α-olefins) via traditional AlCl3 catalyst
Molecular Catalysis, 2023, 547, 113403-
DOI: 10.1016/j.mcat.2023.113403
Keywords: Computational chemistry, Non-covalent interactions, Organometallics, Predictive Chemistry, Reaction mechanisms

Yu-Chao Yuan, Qiu-Li Lu, Xiao-Tong Zhu, Sergio Posada-Pérez, Miquel Solà, Albert Poater, Thierry Roisnel, Rafael Gramage-Doria
Precise control of the site selectivity in ruthenium-catalyzed C–H bond amidations using cyclic amides as powerful directing groups
Org. Chem. Front., 2023, 10, 42-53
DOI: 10.1039/D2QO01434C
Keywords: Catalysis, Organometallics, Predictive Chemistry, Sustainable Catalysis

Nicolas Joly, Martí Gimferrer, Sílvia Escayola, Maria Cendra, Sébastien Coufourier, Jean-François Lohier, QuentinGaignard Gaillard, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Albert Poater
Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments
Organometallics, 2023, 42, 1784-1792
DOI: 10.1021/acs.organomet.3c00025
Keywords: Aromaticity, Chemical bonding, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Sergio Posada-Pérez, Anna Vidal-López, Miquel Solà, Albert Poater
2D carbon nitride as a support with single Cu, Ag, and Au atoms for carbon dioxide reduction reaction
Phys. Chem. Chem. Phys., 2023, 25, 8574-8582
DOI: 10.1039/D3CP00392B
Keywords: Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Mohammadreza Mehdizadeh, Fereshteh Karkhaneh, Mehdi Nekoomanesh, Samahe Sadjadi, Mehrsa Emami, HamidReza Teimoury, Mehrdad Salimi, Miquel Solà, Albert Poater, Naeimeh Bahri-Laleh, Sergio Posada-Pérez
Influence of the Ethanol Content of Adduct on the Comonomer Incorporation of Related Ziegler–Natta Catalysts in Propylene (Co)polymerizations
Polymers, 2023, 15, 4476-
DOI: 10.3390/polym15234476
Keywords: Chemical bonding, Computational chemistry, Organometallics, Sustainable Catalysis

TusharKanti Das, Marcin Jesionek, Yasemin Çelik, Albert Poater
Catalytic polymer nanocomposites for environmental remediation of wastewater
Science of The Total Environment, 2023, 901, 165772-
DOI: 10.1016/j.scitotenv.2023.165772
Keywords: Biomolecules and biomaterials, Sustainable Catalysis

Mostafa Ahmadi, Cora Sprenger, Gerard Pareras, Albert Poater, Sebastian Seiffert
Self-organization of metallo-supramolecular polymer networks by free formation of pyridine–phenanthroline heteroleptic complexes
Soft Matter, 2023, 19, 8112-8123
DOI: 10.1039/d3sm01136d
Keywords: Chemical bonding, Computational chemistry, Supramolecular chemistry

Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater
Predictive catalysis: a valuable step towards machine learning
Trends in Chemistry, 2023, 5, 935-946
DOI: 10.1016/j.trechm.2023.10.005
Keywords: Chemical bonding, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Alessandra Cicolella, Massimo C. D’Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
Adv. Theory Simul., 2022, 5, 2100566
DOI: 10.1002/adts.202100566
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Arash Shams, Samahe Sadjadi, Josep Duran, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh
Effect of support hydrophobicity of halloysite‐based catalysts on the polyalphaolefin hydrofinishing performance
Appl. Organomet. Chem., 2022, 36, e6719
DOI: 10.1002/aoc.6719
Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis


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