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Results: 819

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
OpenAccess: Link
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
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, and Martin J. Weissenborn
Accessing Chemo- and Regioselective Benzylic and Aromatic Oxidations by Protein Engineering of an Unspecific Peroxygenase
ACS Catal., 2021, 11, 7327-7338
DOI: 10.1021/acscatal.1c00847
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins, Oxidation

Albert Artigas, Cristina Castanyer, Nil Roig, Agustí Lledó, Miquel Solà, Anna Pla-Quintana, Anna Roglans
Synthesis of Fused Dihydroazepine Derivatives of Fullerenes by a Rh‐Catalyzed Cascade Process
Adv. Synth. Catal., 2021, 363, 3835-3844
DOI: 10.1002/adsc.202100644
OpenAccess: Link
Keywords: Cycloaddition, Fullerenes, Organometallics, Reaction mechanisms

Léo Bettoni, Nicolas Joly, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Ruthenium‐Catalyzed Three‐Component Alkylation: A Tandem Approach to the Synthesis of NonsymmetricN,N‐ Dialkyl Acyl Hydrazides with Alcohols
Adv. Synth. Catal., 2021, 363, 4009-4017
DOI: 10.1002/adsc.202100554
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Sílvia Escayola, Claire Tonnelé, Eduard Matito, Albert Poater, Henrik Ottosson, Miquel Solà, David Casanova
Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds
Angew. Chem. Int. Ed., 2021, 60, 10255-10265
DOI: 10.1002/anie.202100261
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

Uriel Sierra, Edgar Cuara, Alfonso Mercado, Enrique Díaz-Barriga, Arely Bahena, Alonso Cortés, J.Pablo Martínez, Miquel Solà, Salvador Fernández
Efficient synthesis of amine-functionalized graphene oxide by ultrasound-assisted reactions and density functional theory mechanistic insight
Appl Nanosci, 2021, 11, 1637-1649
DOI: 10.1007/s13204-021-01798-4
OpenAccess: –
Keywords: Computational chemistry, Computational chemistry, Reaction mechanisms

Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
1‐Decene oligomerization by new complexes bearing diamine‐diphenolates ligands: Effect of ligand structure
Appl Organomet Chem, 2021, e6227, 35
DOI: 10.1002/aoc.6227
OpenAccess: –
Keywords: Catalysis, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Sílvia Escayola, Jordi Poater, Miguel Ramos, JesúsAntonio Luque-Urrutia, Josep Duran, Sílvia Simon, Miquel Solà, Luigi Cavallo, Steven P. Nolan, Albert Poater
Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes
Appl Organomet Chem, 2021, 35, e6362
DOI: 10.1002/aoc.6362
OpenAccess: Link
Keywords: Aromaticity, Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Roman Gajda, Albert Poater, Artur Brotons-Rufes, Sebastian Planer, Krzysztof Woźniak, Karol Grela, Anna Kajetanowicz, JohnArthur Joule
Aminomethylpyridinequinones as new ligands for PEPPSI-type complexes
Arkivoc, 2021, 2021, 138-156
DOI: 10.24820/ark.5550190.p011.451
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Computational chemistry, Cross-coupling reactions, Organometallics