Results: 243
Nazanin Moeini, Hamidreza Teimoury, Mehrdad Salimi, Naeimeh Bahri-Laleh, Mohammad Joshaghani, Josep Duran, Albert Poater, Sergio Posada-Pérez
Influence of the reaction conditions on the Ziegler-Natta catalyzed ethylene polymerization: Kinetics and properties of the resulting polymers
Polymer, 2024, 293, 126640-
DOI: 10.1016/j.polymer.2023.126640Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Reaction mechanisms, Regioselectivite functionalization
AbdulRajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, JasonJ. Pajski, Sadain Zafar, RaisulAwal Mahmood, MuhammadUsman Khan, Albert Poater, Mohit Chawla, Luigi Cavallo
Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach
Results in Surfaces and Interfaces, 2024, 14, 100175-
DOI: 10.1016/j.rsurfi.2023.100175Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis
Sergio Fernández, Federico Franco, Marta Martínez Belmonte, Sofia Friães, Beatriz Royo, Josep M. Luis, Julio Lloret-Fillol
Decoding the CO2 Reduction Mechanism of a Highly Active Organometallic Manganese Electrocatalyst: Direct Observation of a Hydride Intermediate and Its Implications
ACS Catal., 2023, 13, 10375-10385
DOI: 10.1021/acscatal.3c01430Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Sustainable Catalysis
Jonathan Trouvé, Purushothaman Rajeshwaran, Michele Tomasini, Antoine Perennes, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria
Fast and Selective β-C–H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights
ACS Catal., 2023, [], 7715-7729
DOI: 10.1021/acscatal.3c01742Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms
Judith Münch, Jordi Soler, Nicole Hünecke, Dominik Homann, Marc Garcia-Borràs, Martin J. Weissenborn
Computational-Aided Engineering of a Selective Unspecific Peroxygenase toward Enantiodivergent β-Ionone Hydroxylation
ACS Catal., 2023, [], 8963-8972
DOI: 10.1021/acscatal.3c00702Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp
Roger Monreal-Corona, Àlex Díaz-Jiménez, Anna Roglans, Albert Poater, Anna Pla-Quintana
Indolizine synthesis through annulation of pyridinium 1,4‐thiolates and copper carbenes: a predictive catalysis approach
Adv Synth Catal, 2023, 365, 760-766
DOI: 10.1002/adsc.202201277Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms
Lucas Schaus, Anuvab Das, Anders M. Knight, Gonzalo Jimenez-Osés, K. N. Houk, Marc Garcia-Borràs, Frances H. Arnold, Xiongyi Huang
Protoglobin‐Catalyzed Formation ofcis ‐Trifluoromethyl‐Substituted Cyclopropanes by Carbene Transfer
Angew Chem Int Ed, 2023, 62, e202208936
DOI: 10.1002/anie.202208936Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins
Carla Calvó-Tusell, Zhen Liu, Kai Chen, Frances H. Arnold, Marc Garcia-Borràs
Reversing the Enantioselectivity of Enzymatic Carbene N–H Insertion Through Mechanism‐Guided Protein Engineering
Angew Chem Int Ed, 2023, 62, e202303879
DOI: 10.1002/anie.202303879Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp
Reza Bazvand, Naeimeh Bahri-Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater
Chemical dealcoholation of MgCl2 ·EtOH adduct by Al compounds and its effect on the performance of Ziegler–Natta catalysts
Applied Organom Chemis, 2023, [], ASAP-
DOI: 10.1002/aoc.7300Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Sustainable Catalysis
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
Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction
Catal. Sci. Technol., 2023, 13, 1425-1436
DOI: 10.1039/d2cy02094gKeywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms