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Publications
Results: 1412
Judit Masdemont, Jesús A. Luque-Urrutia, Martí Gimferrer, David Milstein, Albert Poater
Mechanism of Coupling of Alcohols and Amines To Generate Aldimines and H2 by a Pincer Manganese Catalyst
ACS Catal., 2019, 9, 1662-1669
DOI: 10.1021/acscatal.8b04175Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Arnau Call, Carla Casadevall, Adrian Romero-Rivera, Vlad Martin-Diaconescu, Dayn J. Sommer, Sílvia Osuna, Giovanna Ghirlanda, Julio Lloret-Fillol
Improved Electro- and Photocatalytic Water Reduction by Confined Cobalt Catalysts in Streptavidin
ACS Catal., 2019, [], 5837-5846
DOI: 10.1021/acscatal.8b04981Keywords: Catalysis, Computational chemistry, Enzyme design, Photocatalysis, Sustainable Catalysis
Andrea. C. Neira, Paulina R. Martínez-Alanis, Gabriel Aullón, Marcos Flores-Alamo, Paulino Zerón, Anna Company, Juan Chen, Johann B. Kasper, Wesley R. Browne, Ebbe Nordlander, Ivan Castillo
Oxidative Cleavage of Cellobiose by Lytic Polysaccharide Monooxygenase (LPMO)-Inspired Copper Complexes
ACS Omega, 2019, 4, 10729-10740
DOI: 10.1021/acsomega.9b00785Keywords: Catalysis, Oxidation, Sustainable Catalysis
Sílvia Escayola, Marc Callís, Albert Poater, Miquel Solà
Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s
ACS Omega, 2019, 4, 10845-10853
DOI: 10.1021/acsomega.9b00916Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states
Josep Albero, Alfonso Vidal, Annapaola Migani, Patricia Concepción, Lluís Blancafort, Hermenegildo García
Phosphorus-Doped Graphene as a Metal-Free Material for Thermochemical Water Reforming at Unusually Mild Conditions
ACS Sustainable Chem. Eng., 2019, 7, 838-846
DOI: 10.1021/acssuschemeng.8b04462Keywords: Catalysis, Density Functional Theory, Reaction mechanisms
Carla Casadevalla, Alberto Buccia, Miquel Costas and Julio Lloret-Fillol
Chapter Four – Water oxidation catalysis with well-defined molecular iron complexes
Adv Organomet Chem, 2019, 74, 151-196
DOI: 10.1016/bs.adioch.2019.03.004Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis
Julio Lloret-Fillol and Miquel Costas
Chapter One – Water oxidation at base metal molecular catalysts
Adv. Organomet. Chem., 2019, 71, 1-52
10.1016/bs.adomc.2019.02.003Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis
Christian Curado-Carballada, Ferran Feixas, Sílvia Osuna
Molecular Dynamics Simulations onAspergillus niger Monoamine Oxidase: Conformational Dynamics and Inter‐monomer Communication Essential for Its Efficient Catalysis
Adv. Synth. Catal., 2019, 361, 2718-2726
DOI: 10.1002/adsc.201900158Keywords: Catalysis, Computational chemistry, Enzyme design
Prapussorn Yingcharoen, Chutima Kongtes, Sunatda Arayachukiat, Kittipong Suvarnapunya, Sai V. C. Vummaleti, Sippakorn Wannakao, Luigi Cavallo, Albert Poater, Valerio D’Elia
Assessing the pKa -Dependent Activity of Hydroxyl Hydrogen Bond Donors in the Organocatalyzed Cycloaddition of Carbon Dioxide to Epoxides: Experimental and Theoretical Study
Adv. Synth. Catal. , 2019, 361, 366-373
DOI: 10.1002/adsc.201801093Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Alberto Hernán-Gómez, Mònica Rodríguez, Teodor Parella, Miquel Costas
Electrophilic Iron Catalyst Paired with a Lithium Cation Enables Selective Functionalization of Non-Activated Aliphatic C−H Bonds via Metallocarbene Intermediates
Angew. Chem. Int. Ed., 2019, 58, 13904-13911
DOI: 10.1002/anie.201905986Keywords: Catalysis, Organometallics