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Results: 1559

Marco Bortoli, Jonatan Campeggio, Laura Orian, Mirco Zerbetto, Antonino Polimeno
Parameter free evaluation of SN 2 reaction rates for halide substitution in halomethane
Phys. Chem. Chem. Phys., 2022, 24, 7474-7480
DOI: 10.1039/d1cp05220a
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Ivan Djordjevic, Gautama Wicaksono, Ivan Šolić, Juhi Singh, TanviSushil Kaku, Sierin Lim, ElwinWeiJian Ang, Lluís Blancafort, Terry W.J. Steele
Rapid Activation of Diazirine Biomaterials with the Blue Light Photocatalyst
ACS Appl. Mater. Interfaces, 2021, 13, 36839-36848
DOI: 10.1021/acsami.1c08581
Keywords: Computational chemistry, Excited states, Photochemistry

Miguel A. Maria-Solano, Thomas Kinateder, Javier Iglesias-Fernández, Reinhard Sterner, Sílvia Osuna
In Silico Identification and Experimental Validation of Distal Activity-Enhancing Mutations in Tryptophan Synthase
ACS Catal., 2021, 11, 13733-13743
DOI: 10.1021/acscatal.1c03950
Keywords: Catalysis, Computational chemistry, Enzyme design

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, [], 14467-14479
DOI: 10.1021/acscatal.1c04247
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties, Reaction mechanisms

Silvia D’Agostini, Konstantin G. Kottrup, Carla Casadevall, Ilaria Gamba, Valeria Dantignana, Alberto Bucci, Miquel Costas, Julio Lloret-Fillol, Dennis G.H. Hetterscheid
Electrocatalytic Water Oxidation with α-[Fe(mcp)(OTf)2 ] and Analogues
ACS Catal., 2021, 11, 2583-2595
DOI: 10.1021/acscatal.0c05439
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

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

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, [], 7327-7338
DOI: 10.1021/acscatal.1c00847
Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins, Oxidation

Eduard Masferrer-Rius, Margarida Borrell, Martin Lutz, Miquel Costas, RobertusJ.M. Klein Gebbink
Aromatic C−H Hydroxylation Reactions with Hydrogen Peroxide Catalyzed by Bulky Manganese Complexes
Adv. Synth. Catal., 2021, 363, 3783-3795
DOI: 10.1002/adsc.202001590
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

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
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
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

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