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Results: 1439

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.8b04462
Keywords: 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.2019.03.004
Keywords: 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.2019.02.003
Keywords: 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.201900158
Keywords: 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.201801093
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Lucia Viglianti, Ni Xie, Herman H. Y. Sung, Alexander A. Voityuk, Nelson L. C. Leung, Yujie Tu, Clara Baldoli, Ian D. Williams, Ryan T. K. Kwok, Jacky W. Y. Lam, Emanuela Licandro, Lluis Blancafort, Ben Zhong Tang
Unusual Through‐Space Interactions between Oxygen Atoms Mediate Inverse Morphochromism of an AIE Luminogen
Angew. Chem., 2019, [], ASAP-
DOI: 10.1002/anie.201908573
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Real-space analysis

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.201905986
Keywords: Catalysis, Organometallics

Aishabibi Kassymbek, Sergei F. Vyboishchikov, Bulat M. Gabidullin, Denis Spasyuk, Melanie Pilkington, Georgii I. Nikonov
Sequential Oxidation and C−H Bond Activation at a Gallium(I) Center
Angew. Chem. Int. Ed., 2019, 58, 18102-18107
DOI: 10.1002/anie.201913028
Keywords: Computational chemistry, Organometallics, Reaction mechanisms

Christian Curado-Carballada, Ferran Feixas, Javier Iglesias-Fernández, Sílvia Osuna
Hidden Conformations inAspergillus niger Monoamine Oxidase are Key for Catalytic Efficiency
Angew. Chem. Int. Ed., 2019, 58, 3097-3101
DOI: 10.1002/anie.201812532
Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design

Xenia Engelmann, Deesha D. Malik, Teresa Corona, Katrin Warm, Erik R. Farquhar, Marcel Swart, Wonwoo Nam, Kallol Ray
Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide
Angew. Chem. Int. Ed., 2019, 58, 4012-4016
DOI: 10.1002/anie.201812758
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Reaction mechanisms

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