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Results: 10

Àlex Díaz-Jiménez, Roger Monreal-Corona, Miquel Solà, Albert Poater, Anna Roglans, Anna Pla-Quintana
Synthesis of 1H -Isoindole-Containing Scaffolds Enabled by a Nitrile Trifunctionalization
ACS Catal., 2024, [], 7381-7388
DOI: 10.1021/acscatal.4c00932
Keywords: Cycloaddition, Homogeneous catalysis, Organometallics, Reaction mechanisms, Regioselectivite functionalization

SandeepKumar Thakur, Nil Roig, Roger Monreal-Corona, Jens Langer, Mercedes Alonso, Sjoerd Harder
Similarities and Differences in Benzene Reduction with Ca, Sr, Yb and Sm: Strong Evidence for Tetra‐Anionic Benzene
Angew Chem Int Ed, 2024, [], ASAP-
DOI: 10.1002/anie.202405229
Keywords: Aromaticity, Chemical bonding

Roger Monreal-Corona, Anton J. Stasyuk, Miquel Solà, Anna Pla-Quintana, Albert Poater
Unveiling the reaction mechanisms of the synthesis and the excited state intramolecular proton transfer of 2‐(2′‐hydroxyphenyl)imidazo[1,2‐a ]pyridine
ChemPhysChem, 2024, [], ASAP-
DOI: 10.1002/cphc.202400069
Keywords: Aromaticity, Excited states, Reaction mechanisms

Arash Shams, Fereshteh Karkhaneh, Mehrsa Emami, HamidReza Teimoury, HosseinAli Khonakdar, Àngel Oliveras, Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater, Naeimeh Bahri-Laleh
Ziegler-Natta catalyst particle size control in propylene/α-olefin (co)polymerizations
Molecular Catalysis, 2024, 553, 113748-
DOI: 10.1016/j.mcat.2023.113748
Keywords: Organometallics, Regioselectivite functionalization, Sustainable Catalysis

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.202201277
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Àlex Díaz-Jiménez, Roger Monreal-Corona, Albert Poater, María Álvarez, Elena Borrego, PedroJ. Pérez, Ana Caballero, Anna Roglans, Anna Pla-Quintana
Intramolecular Interception of the Remote Position of Vinylcarbene Silver Complex Intermediates by C(sp3)−H Bond Insertion
Angew Chem Int Ed, 2023, 62, e202215163
DOI: 10.1002/anie.202215163
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Sustainable Catalysis

Roger Monreal-Corona, Miquel Solà, Anna Pla-Quintana, Albert Poater
Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism
J. Org. Chem., 2023, 88, 4619–4626
DOI: 10.1021/acs.joc.3c00080
Keywords: Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

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

Roger Monreal-Corona, Emili Besalú, Anna Pla-Quintana, Albert Poater
Photoredox catalysis leading to triazolo-quinoxalinones at room temperature: selectivity of the rate determining step
Org. Biomol. Chem., 2022, 20, 9330-9336
DOI: 10.1039/d2ob01587k
Keywords: Catalysis, Computational chemistry, Photochemistry, Predictive Chemistry, Reaction mechanisms

Roger Monreal-Corona, Emili Besalú, Anna Pla-Quintana, Albert Poater
A predictive chemistry DFT study of N2 O functionalization for the preparation of triazolopyridine and triazoloquinoline scaffolds
Org. Chem. Front., 2022, 9, 4347-4357
DOI: 10.1039/D2QO00589A
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

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