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Results: 13

Laura Falivene, Zhen Cao, Andrea Petta, Luigi Serra, Albert Poater, Romina Oliva, Vittorio Scarano, Luigi Cavallo
Towards the online computer-aided design of catalytic pockets
Nat. Chem., 2019, 11, 872-879
DOI: 10.1038/s41557-019-0319-5
Keywords: Catalysis, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Martí Gimferrer, Pedro Salvador, Albert Poater
Computational Monitoring of Oxidation States in Olefin Metathesis
Organometallics, 2019, 38, 4585-4592
DOI: 10.1021/acs.organomet.9b00591
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Luis Miguel Azofra, Richard M. P. Veenboer, Laura Falivene, Sai V. C. Vummaleti, Albert Poater, Steven P. Nolan, Luigi Cavallo
Quantifying electronic similarities between NHC–gold(i ) complexes and their isolobal imidazolium precursors
Phys. Chem. Chem. Phys., 2019, 21, 15615-15622
DOI: 10.1039/c9cp02844g
Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

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