Recent PostsOpen-Access Gold(III) at Dalton Transactions Watch us on YouTube! Development of new hydroamination catalysts published in ACS Catalysis Keynote speaker at the Girona Seminar Review on Catalytic Water Oxidation Published in Adv. Organomet. Chem. Ainara Nova is awarded with a FRIPRO Young Talent grant Laia Vilella gained her PhD degree! Computational and experimental design of new palladium indenyl cross-coupling catalysts Research stay at the group of Carme Rovira (University of Barcelona) Visit to the Chemistry Department at Yale University
Thanks to the support of the University of Oslo, our two recent articles in Dalton Transactions on gold(III) chemistry, 1) Coordination and insertion of alkenes and alkynes in AuIII complexes: nature of the intermediates from a computational perspective and 2) Small-molecule activation at Au(III): metallacycle construction from ethylene, water, and acetonitrile, will be Open-Access available. Enjoy!
My last presentation at the CTCC (Center of Excellence for Theoretical and Computational Chemistry) is posted on YouTube! The title is Challenging TD-DFT in Catalyst Design Aimed at Water Oxidation and Carbon Dioxide Reduction. In the CTCC YouTube channel, open & free to the worldwide Internet, you can also see the talks by Roberto Di Remigio on the PCMSolver and Kenneth Ruud on Relativistic Effects on Chemistry. Enjoy!
Thanks to a grant from the Peder Sather Center for Advanced Studies, in the summer of 2013 Alexandra E. Strom (now at the Jamison group in the MIT) visited Oslo for 3 months with the aim of learning computational chemistry. This evolved into a long and challenging project involving both theory and experiments. The mechanistic model found in these studies has allowed for the development of new rhodium catalysts supported by aryl-phosphine ligands for the intramolecular hydroamination reaction. This work was co-supervised by Prof. John Hartwig at UC Berkeley and was recently published in the ACS Catalysis journal. Congratulations Allie!
On April 19th, I contributed as Keynote Speaker to the Girona Seminar held in Catalunya@Spain and organized by Prof. Swart. The theme of the conference this year was Predictive Catalysis: Transition-Metal Reactivity by Design. My talk, entitled Off-Cycle Chemistry Optimization in Catalyst Design, focused on our collaborative work in Pd- and Ni-catalyzed Suzuki-Miyaura cross-coupling reactions with Prof. Hazari at Yale. This included work from Damian Hruszkewycz, Patrick Melvin, Louise Guard, Megan Beromi and Ainara Nova.
I have contributed with a review to the 65th volume of Advances in Organometallic Chemistry, a book series published by Elsevier, edited by Prof. Pedro Pérez. My contribution, which is already available on-line, focuses on a selection of computational studies, mostly based on DFT methods, on homogeneous metal-catalyzed water oxidation. This reaction is a key component of artificial photosynthesis devices, which allow to produce oxygen and hydrogen from water by means of sunlight energy. Hydrogen is thereafter used as solar fuel to generate electric power. This energy scheme has a high expanding potential in the field of renewable energy sources. Over the last two decades, theoretical studies on this catalytic process have provided useful insight into the redox chemistry involved in the generation of the active species and the mechanism of the key step, namely the formation of the O-O bond.
« Older Posts
© D. Balcells, except where noted.