UiO Computational Catalysis Group: Blog https://www.uiocompcat.info/blog en-us (C) D. Balcells, except where noted. (UiO Computational Catalysis Group) Sat, 23 Jul 2022 14:16:00 GMT Sat, 23 Jul 2022 14:16:00 GMT Tamal won a poster award at the ICTAC-2022 conference https://www.uiocompcat.info/blog/2022/6/tamal-won-a-poster-award-at-the-ictac-2022-conference Abstract Image Tamal won a poster award at the 18th edition of the International Conference on Theoretical Aspects of Catalysis (ICTAC 2022), which was held in Lyon (France) on June 13-17. The title of his poster was Insight Into the Multiple Configurations of MOF based Single-Site Catalysts: Structure, Stability and Dynamics.

Congratulations Tamal!

balcells catlegos david funding hystram project https://www.uiocompcat.info/blog/2022/6/tamal-won-a-poster-award-at-the-ictac-2022-conference Sat, 18 Jun 2022 14:15:00 GMT
Raquel has been awarded an MSCA fellowship https://www.uiocompcat.info/blog/2022/4/raquel-has-been-awarded-an-msca-fellowship Abstract Image Raquel Jiménez Rama was a PhD exchange student from the University of Sevilla, in Spain, who visited our group in 2019 under the supervision of Ainara. In 2021, she returned to the group as a postdoc, and this year she has been awarded the MSCA fellowship for the project entitled TUNEMOF.

TUNEMOF is focused on the development of metallolinker-functionalized MOF catalysts bearing earth-abundant metals (Fe and Mn) for the CO2 hydrogenation to methanol. The research is divided into three different parts: (1) Synthesis, characterization, and testing of earth-abundant metal catalysts supported by linker-based ligands for CO2 hydrogenation to methanol; (2) Synthesis of multivariate (MTV)-MOFs and evaluation of their catalytic activity in CO2 hydrogenation to methanol; (3) Study of the mechanism of CO2 hydrogenation to methanol in MTV-MOF catalysts.

TUNEMOF merges organic/organometallic synthesis and heterogeneous catalysis, along with state-of-the-art characterization techniques and computational methods.

Congratulations Raquel!   

Balcells catLEGOS David funding HYSTRAM project https://www.uiocompcat.info/blog/2022/4/raquel-has-been-awarded-an-msca-fellowship Fri, 08 Apr 2022 09:34:30 GMT
IUPAC 2022 Global Women's Breakfast https://www.uiocompcat.info/blog/2022/2/iupac2022globalwomensbreakfast Abstract Image We participated in the 2022 edition of the Global Women's Breakfast organized by the IUPAC. The local breakfast in Oslo was chaired by Ainara and organized with the help of Inga and Raquel. The UiO Catalysis group was also present, together with Prof. Adela Paez from the University of Sevilla, Spain, as invited guests. The event included a lecture by Prof. Christina Moberg from the KTH Institute of Sweden entitled "Empowering Diversity in Science - Strength Lies in Differences, not in Similartieis". After the lecture, there was an open discussion on gender balance in the context of research in high-education institutions. Other biases, including origin, title, and affiliation were also discussed.

Balcells catLEGOS David funding HYSTRAM project https://www.uiocompcat.info/blog/2022/2/iupac2022globalwomensbreakfast Wed, 16 Feb 2022 14:15:00 GMT
David receives funding for the catLEGOS and HYSTRAM projects https://www.uiocompcat.info/blog/2022/1/davidreceivesfundingforthecatlegosandhystramprojects Abstract Image The catLEGOS project was funded by the Research Council of Norway with 1.2 M€ for a period of 4 years, whereas the HYSTRAM project was funded by the EU Resilience program with 6.0 M€ for a period of 3 years. There will be three positions opened for catLEGOS, including one PhD and one postdoc in 2022, plus one more postdoc in 2023. For the HYSTRAM project, one postdoc will be hired in 2022.

The catLEGOS project will focus on the development of machine learning models for the prediction of quantum properties relevant to catalysis with transition metal complexes. The research is planned in three different blocks, including 1) the generation of datasets covering a significant portion of the metal-organic space, 2) the development of molecular representations based on first-principles calculations, and 3) the optimization of predictive models based on neural networks and Gaussian processes. David will be the PI of the project.

The HYSTRAM project involves a large consortium of Universities and Industries for the development of a demonstration plant for the synthesis of ammonia from nitrogen and hydrogen, in which the latter will be produced with renewable energy sources. One of the key components of the plant is a hydrogen storage system based on metal-organic frameworks (MOFs). The research led by David will focus on the use of high-throughput virtual screening and machine learning methods for the discovery and design of new MOFs with a high affinity for hydrogen adsorption.

The Hylleraas News site also announced the catLEGOS and HYSTRAM grants. 



Balcells catLEGOS David funding HYSTRAM project https://www.uiocompcat.info/blog/2022/1/davidreceivesfundingforthecatlegosandhystramprojects Mon, 17 Jan 2022 10:54:29 GMT