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Publications
Results: 289
Marcel Swart
Dealing with spin states in computational organometallic catalysis
Top. Organomet. Chem, 2020, 67, 191-226
DOI: 10.1007/3418_2020_49Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Reaction mechanisms
Sílvia Osuna
The challenge of predicting distal active site mutations in computational enzyme design
WIREs Comput Mol Sci, 2020, 11, e1502
DOI: 10.1002/wcms.1502Keywords: Computational chemistry, Enzyme design
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, 9, 5837
DOI: 10.1021/acscatal.8b04981Keywords: Catalysis, Computational chemistry, Enzyme design, Photocatalysis, 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
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.201913028Keywords: 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.201812532Keywords: 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.201812758Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Reaction mechanisms
Sevda Dehghani, Samahe Sadjadi, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
Study of the effect of the ligand structure on the catalytic activity of Pd@ ligand decorated halloysite: Combination of experimental and computational studies
Appl Organometal Chem, 2019, 33, e4891-
DOI: 10.1002/aoc.4891Keywords: Catalysis, Computational chemistry, Organometallics, Supramolecular chemistry, Sustainable Catalysis