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Results: 41

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

Erik Díaz-Cervantes, Juvencio Robles, Miquel Solà, Marcel Swart
The peptide bond rupture mechanism in the serine proteases: an in silico sequential scale models study
Phys. Chem. Chem. Phys., 2023, 25, 8043-8049
DOI: 10.1039/D2CP04872H
Keywords: Computational chemistry, Confined space, 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

Jordi Vila, Roger Vinardell, Miquel Solà, Anna Pla-Quintana, Anna Roglans
A Rh(I)‐Catalyzed Cascade Cyclization of 1,5‐Bisallenes and Alkynes for the Formation ofcis‐ 3,4‐Arylvinyl Pyrrolidines and Cyclopentanes
Adv Synth Catal, 2022, 364, 206-217
DOI: 10.1002/adsc.202100934
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms, Sustainable Catalysis

Zahra Asadi, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Sergio Posada-Pérez, Miquel Solà, Naeimeh Bahri-Laleh, Albert Poater
Lubricant hydrogenation over a functionalized clay‐based Pd catalyst: A combined computational and experimental study
Applied Organom Chemis, 2022, 36, e6850
DOI: 10.1002/aoc.6850
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Supramolecular chemistry

Kamila Pruszkowska, Olga A. Stasyuk, Anna Zep, Adam Krówczyński, Rafal R. Sicinski, Miquel Solà, Michał K. Cyrański
Effect of Diamine Bridge on Reactivity of Tetradentate ONNO Nickel(II) Complexes
ChemPhysChem, 2022, 23, e202100741
DOI: 10.1002/cphc.202100741
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Excited states

Gerard Pareras, Sílvia Simon, Albert Poater, Miquel Solà
Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C₆₀ : A Computational Study
J. Org. Chem., 2022, 87, 5149–5157
DOI: 10.1021/acs.joc.1c03116
Keywords: Cycloaddition, Fullerenes, Reaction mechanisms, Supramolecular chemistry

Martí Gimferrer, Nicolas Joly, Sílvia Escayola, Eduard Viñas, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Pedro Salvador, Albert Poater
Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning
Organometallics, 2022, 41, 1204-1215
DOI: 10.1021/acs.organomet.2c00099
Keywords: Aromaticity, Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

Pau Besalú-Sala, Miquel Solà, JosepM. Luis, Miquel Torrent-Sucarrat
Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields
ACS Catal., 2021, 1, 14467-14479
DOI: 10.1021/acscatal.1c04247
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties, Reaction mechanisms

JesúsA. Luque-Urrutia, Tània Pèlachs, Miquel Solà, Albert Poater
Double-Carrousel Mechanism for Mn-Catalyzed Dehydrogenative Amide Synthesis from Alcohols and Amines
ACS Catal., 2021, 11, 6155-6161
DOI: 10.1021/acscatal.1c00693
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms