D. Balcells Research :: Computational Chemistry: Blog http://www.davidbalcellsresearch.info/blog en-us (C) D. Balcells, except where noted. (D. Balcells Research :: Computational Chemistry) Wed, 09 May 2018 07:45:00 GMT Wed, 09 May 2018 07:45:00 GMT Perspective article published in ACS Catalysis http://www.davidbalcellsresearch.info/blog/2018/3/perspective-published-in-acs-catalysis Abstract Image Working together with Ainara Nova at the Hylleraas Centre of Excellence for Quantum Molecular Sciences, we published a Perspective article in ACS Catalysis on the design of metal catalysts for cross-coupling reactionsThe article was among the most-read of the ACS Catalysis journal, after its publication on April 2018. Cross-coupling catalysts enable the fast and clean production of valuable chemicals, including pharmaceutical drugs and advanced materials. In general, catalysts transform reactants into products without being consumed, by means of a cyclic mechanism. In this mechanism, known as catalytic cycle, the last chemical reaction connects directly to the first by recovering the catalyst. Traditionally, research on catalyst design has focused on the chemical reactions occurring within the cycle. Over a period of 6 years, in a series of collaborative studies with the group of Prof. Hazari (Yale Univ., USA), we combined state-of-the-art computational and experimental techniques to study reactions taking place outside the cycle. The project involved the training of three students through international PhD exchange programs. The molecular understanding of the unproductive 'off-cycle' reactions provided new opportunities to design catalysts with enhanced activity and robustness. The studies showed that certain molecular fragments of the catalyst, which would otherwise play an spectator role in the reaction, can be modified to prevent detrimental off-cycle reactions. This approach also showed promise in the current attempts to replace commonly used metals, like palladium, by cheaper and environmentally friendly alternatives, like nickel. The work was strongly supported since 2012 by the Research Council of Norway through the Centre of Excellence for Theoretical and Computational Chemistry. We also obtained generous funding from the Marie Curie and NSF GROW programs.

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acs article catalysis in perspective published http://www.davidbalcellsresearch.info/blog/2018/3/perspective-published-in-acs-catalysis Sat, 24 Mar 2018 20:26:52 GMT
Appointed Senior Researcher at the Hylleraas Centre for Quantum Molecular Sciences http://www.davidbalcellsresearch.info/blog/2018/2/appointed-senior-researcher-at-the-hylleraas-centre-for-quantum-molecular-sciences I started my research in Norway in the fall of 2012 at the CTCC Research Center of Excellence. Though I started with a Postdoctoral position with both Mats Tilset and Trygve Helgaker as scientists in charge, I should acknowledge both of them for the total freedom and independence that I was given from the first day. In 2014, I was awarded a Marie-Curie fellowship which allowed to upgrade my temporary position to Researcher until 2018. From a scientific point of view, 2012-2018 was a very productive period, with more than 35 publications and 1,800 citations. Thanks to the success of the CTCC, in 2017 the Department of Chemistry at the University of Oslo was awarded a new Research Center of Excellence - The Hylleraas Centre for Quantum Molecular Sciences. On February 1st, I was appointed permanent Senior Researcher at the Hylleraas Centre, in which I will act as co-PI of the Catalysis section.

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appointed at centre for hylleraas molecular permanent quantum researcher sciences the http://www.davidbalcellsresearch.info/blog/2018/2/appointed-senior-researcher-at-the-hylleraas-centre-for-quantum-molecular-sciences Mon, 19 Feb 2018 12:29:47 GMT
! New Center of Excellence ! The Hylleraas Center for Quantum Molecular Sciences http://www.davidbalcellsresearch.info/blog/2017/11/-new-center-of-excellence-the-hylleraas-center-for-quantum-molecular-science After the great achievements of the CTCC (Center for Theoretical and Computational Chemistry), the Research Council of Norway granted the Universities of Oslo and Tromsø with a new SFF Center of Excellence - The Hylleraas Center for Quantum Molecular Sciences; for the period 2017-2027, with one mid-term evaluation. The Center is named after Egil Hylleraas, a Norwegian Theoretical Physicist known for his fundamental work on predicting the ground state energy of two-electron atoms. The main focus of the Center will be on matter-radiation interactions and, following the success of the CTCC, will also involve a Catalysis section. The Hylleraas Center will be an excellent research environment to develop our current projects on catalytic water oxidation and carbon dioxide reduction, in both molecular systems and nanoporous materials.

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! center excellence for hylleraas molecular new of quantum sciences the http://www.davidbalcellsresearch.info/blog/2017/11/-new-center-of-excellence-the-hylleraas-center-for-quantum-molecular-science Tue, 14 Nov 2017 23:42:00 GMT
Visiting Scholarship with the Tilley group at UC Berkeley http://www.davidbalcellsresearch.info/blog/2017/5/visiting-scholarship-with-the-tilley-group-at-uc-berkeley During a period of 3 months (Feb-May'17), and thanks to the support of the CTCC, I enjoyed a visiting scholarship at the Department of Chemistry of UC Berkeley. I was hosted by the group of Prof. Tilley, where I used my expertise on computational chemistry to contribute to the study of cobalt-oxide cubanes modified by edge-Co-by-Mn substitution and other structural modifications. 

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at berkeley scholarship uc visiting http://www.davidbalcellsresearch.info/blog/2017/5/visiting-scholarship-with-the-tilley-group-at-uc-berkeley Tue, 23 May 2017 13:10:00 GMT
Open-Access Gold(III) at Dalton Transactions http://www.davidbalcellsresearch.info/blog/2017/1/open-access-gold-III-dalton-transactions 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!

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at dalton gold(iii) open-access transactions http://www.davidbalcellsresearch.info/blog/2017/1/open-access-gold-III-dalton-transactions Tue, 24 Jan 2017 23:40:00 GMT
Watch us on YouTube! http://www.davidbalcellsresearch.info/blog/2016/11/watch-us-on-youtube 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!

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on us watch youtube! http://www.davidbalcellsresearch.info/blog/2016/11/watch-us-on-youtube Tue, 29 Nov 2016 20:23:17 GMT
Development of new hydroamination catalysts published in ACS Catalysis http://www.davidbalcellsresearch.info/blog/2016/8/development-of-new-hydroamination-catalysts-published-in-acs-catalysis 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!  

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acs catalysis catalysts development hydroamination in new of published http://www.davidbalcellsresearch.info/blog/2016/8/development-of-new-hydroamination-catalysts-published-in-acs-catalysis Mon, 15 Aug 2016 11:29:00 GMT
Keynote speaker at the Girona Seminar http://www.davidbalcellsresearch.info/blog/2016/5/keynote-speaker-at-the-girona-seminar 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. 

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at girona keynote seminar speaker the http://www.davidbalcellsresearch.info/blog/2016/5/keynote-speaker-at-the-girona-seminar Tue, 10 May 2016 07:38:27 GMT
Review on Catalytic Water Oxidation Published in Adv. Organomet. Chem. http://www.davidbalcellsresearch.info/blog/2016/3/computational-water-oxidation-review-coming-soon 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.

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adv. catalytic chem. in on organomet. oxidation published review water http://www.davidbalcellsresearch.info/blog/2016/3/computational-water-oxidation-review-coming-soon Tue, 15 Mar 2016 09:41:00 GMT
Ainara Nova is awarded with a FRIPRO Young Talent grant http://www.davidbalcellsresearch.info/blog/2016/1/ainara-nova-is-awarded-with-a-fripro-young-talent-grant Ainara Nova, CTCC postdoc researcher at Oslo, has been awarded with a FRIPRO Young Talent grant. The funds of this grant (7,000,000 NOK, ca. 800,000 USD) will be used to support an ambitious research project aimed at carbon dioxide functionalization, including reduction to formic acid and synthesis of new polymers. This project is based on a combined theoretical-experimental approach and involves collaborations with national (Profs. Tilset @ UiO and LeRoux @ UiB) and international (Prof. Hazari @ Yale University, USA) partners.

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a ainara awarded fripro grant is nova talent with young http://www.davidbalcellsresearch.info/blog/2016/1/ainara-nova-is-awarded-with-a-fripro-young-talent-grant Mon, 11 Jan 2016 13:18:00 GMT
Laia Vilella gained her PhD degree! http://www.davidbalcellsresearch.info/blog/2015/12/laia-vilella-gained-her-phd-degree Laia Vilella got her PhD degree under my co-supervision shared with Prof. Lledós (UAB). The defence took place in Bellaterra (Spain) on December 11th 2015. The thesis was entitled Elucidating Reaction Mechanisms for Metal-Catalyzed Oxidations, with results published in Dalton Transactions and the Journal of the American Chemical Society. The tribunal, including Dr. Comas-Vives, Shafir and Prof. Sola (president) awarded the thesis with the maximum qualification. Laia is now leaving to the Stanford University (USA) for a postdoctoral position in the group of Prof. Nørskov.

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degree! gained her laia phd vilella http://www.davidbalcellsresearch.info/blog/2015/12/laia-vilella-gained-her-phd-degree Mon, 21 Dec 2015 10:08:56 GMT
Computational and experimental design of new palladium indenyl cross-coupling catalysts http://www.davidbalcellsresearch.info/blog/2015/5/computational-and-experimental-design-of-new-palladium-indenyl-cross-coupling-catalysts In collaboration with the group of Prof. Hazari at Yale (USA), we have developed a new palladium catalyst based on the 1-tert-butyl-indenyl ligand. This complex has two key properties: 1) Fast activation by formal reduction to Pd(0)-L (L = NHC) and 2) Endoergic dimerization. Both features enhance catalytic activity and robustness, which are amongst the highest reported to date. This catalyst is already commercially available from Strem Chemicals, Aspira Scientific and Sigma-Aldrich. More detailed information is available from this article recently published in ACS Catalysis.

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Computational and catalysts cross-coupling design experimental indenyl new of palladium http://www.davidbalcellsresearch.info/blog/2015/5/computational-and-experimental-design-of-new-palladium-indenyl-cross-coupling-catalysts Thu, 07 May 2015 12:51:00 GMT
Research stay at the group of Carme Rovira (University of Barcelona) http://www.davidbalcellsresearch.info/blog/2015/1/research-stay-at-the-group-of-carme-rovira-university-of-barcelona With the aim of promoting my current Marie Curie project on catalytic water oxidation, I did a short research stay of 3 months at the University of Barcelona (UB). I was in the group of Carme Rovira, where I learned the fundamentals of molecular dynamics methods applied to the simulation of solvation structures. Several methods, including MM (AMBER), QM (CPMD) and QM/MM (CPMD-GROMOS), were used. During this time I also gave an invited talk at the Symposium in honor of Odile Eisenstein (17/11/14; Montpellier, France) and two Department seminars at the UB and UAB Universities (12/14; Barcelona, Spain). The costs of this stay were funded by the UiO energy initiative.

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(university at barcelona) carme group of research rovira stay the http://www.davidbalcellsresearch.info/blog/2015/1/research-stay-at-the-group-of-carme-rovira-university-of-barcelona Sun, 11 Jan 2015 09:56:00 GMT
Visit to the Chemistry Department at Yale University http://www.davidbalcellsresearch.info/blog/2014/10/visit-to-the-chemistry-department-at-yale-university Following my active collaborations with the groups of Profs. Robert Crabtree and Nilay Hazari, I visited the Chemistry Department at Yale University (US) on October 20-24. This joint theoretical-experimental work focuses on polynuclear iridium hydride clusters and the mechanism of the Suzuki-Miyaura reaction, respectively. In addition to meeting faculty and giving a Department lecture, I used this visit to encourage PhD students to visit the CTCC at Oslo for being trained in the fundamentals and applications of Computational Chemistry. With this aim, in the summer of 2012, the CTCC was visited by a PhD student from Hazari's lab, Damian Hruszkewycz (currently postdoc with Shanon Stahl at the University of Wisconsin). The work of Damian has already been published in the Journal of the American Chemical Society and in Organometallics.  

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at chemistry department the to university visit yale http://www.davidbalcellsresearch.info/blog/2014/10/visit-to-the-chemistry-department-at-yale-university Wed, 29 Oct 2014 15:05:00 GMT
Symposium in honor of Odile Eisenstein http://www.davidbalcellsresearch.info/blog/2014/9/symposium-in-honor-of-odile-eisenstein Odile Eisenstein holds a Professor II position at the CTCC, where she is promoting fruitful collaborations between the theoretical and experimental groups at the UiO Chemistry Department. On the 2nd of September, Odile was awarded with the University of Oslo honorary doctorate for her outstanding contribution to the field of Computational Chemistry. With the aim of celebrating this award, I organized a symposium on her honor together with Professor Mats Tilset (CTCC@UiO). This special event was kept secret until the last moment and given to Odile as a surprise gift. The symposium was held at the Norwegian Academy of Sciences and Letters on the 3rd of September. Following the spirit of Odile’s work, the symposium was based on an international blend of theoretical and experimental speakers from the fields of organometallic chemistry and catalysis. These included professors Robin Perutz (UK), Julia Contreras-Garcia (France), Agustí Lledós (Spain), Stuart Macgregor (UK) and Feliu Maseras (Spain). The topics covered included new NMR techniques, non-covalent interactions, electronic structure analysis and computational homogeneous catalysis. All speakers and attendants were invited to a banquet at the Academy, closing the symposium.

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eisenstein honor in odile of symposium http://www.davidbalcellsresearch.info/blog/2014/9/symposium-in-honor-of-odile-eisenstein Thu, 11 Sep 2014 09:18:00 GMT
Visit of Laia Vilella to Oslo http://www.davidbalcellsresearch.info/blog/2014/6/visit-of-laia-vilella-to-oslo During the last week of May 2014, I got the visit of Laia Vilella to the University of Oslo (Chemistry Dpt.). Laia is a PhD student supervised by Agustí Lledós and me. This visit was used to make significant advances in the project on Catalytic C-H Oxidative Activation (more info here). Our computational work focuses on the mechanism of the Cu-catalyzed hydroxylation of benzene with hydrogen peroxide. The CTCC at Oslo (Center of Excellence for Theoretical and Computational Chemistry) hosted the visit and is acknowledged for funding.

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laia of oslo to vilella visit http://www.davidbalcellsresearch.info/blog/2014/6/visit-of-laia-vilella-to-oslo Sun, 15 Jun 2014 08:40:00 GMT
Visit to Lledós lab at UAB http://www.davidbalcellsresearch.info/blog/2014/4/visit-to-lled-s-lab-at-uab During the last week of March 2014 I visited the Computational Chemistry group led by Prof. Agustí Lledós at the Universitat Autònoma de Barcelona (UAB). Together with Agustí I am co-supervising the PhD thesis of Laia Vilella, which is part of the Catalytic C-H and Water Oxidation projects. Current work focuses on the Cu-catalyzed hydroxylation of benzene, which is a follow-up of the oxidation of cyclohexane by both hydroxylation and dehydrogenation. I also used this visit to meet and discuss with other students and faculty at the Chemistry Department of the UAB.

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at lab lledós to uab visit http://www.davidbalcellsresearch.info/blog/2014/4/visit-to-lled-s-lab-at-uab Wed, 02 Apr 2014 13:22:19 GMT
New researcher position funded by the Marie Curie program http://www.davidbalcellsresearch.info/blog/2014/2/marie-curie-project-granted Last year I got a new funded project from the Marie Curie Actions program (Career Integration Grant). These funds will be used to support my research and, from Feb'14, my new Researcher position at the CTCC.

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by curie funded marie new position program researcher the http://www.davidbalcellsresearch.info/blog/2014/2/marie-curie-project-granted Tue, 11 Feb 2014 13:43:09 GMT
Visit to Hartwig's lab at UC Berkeley http://www.davidbalcellsresearch.info/blog/2014/1/visiting-j-f-hartwig-lab-at-uc-berkeley For one week, Jan'14 6th-10th, I visited the lab of Prof. J. F. Hartwig at UC Berkeley (US). This short stay was funded with a Seed Grant awarded by the Peder Sather Center for Advanced Study. This visit was mainly used to follow the project entitled A Computational Approach to the Rational Design of Hydroamination Catalysts, which is being developed by the PhD student Alexandra Strom. Allie did a PhD exchange in Oslo for a period of 3 months (Aug-Oct'13). This stay was used for training her in the use and application of Computational Chemistry. In my visit to Berkeley, I gave a seminar on the work recently published in ChemComm and I met several PhD students and postdocs working in the same lab, who were interested in using theory to make further progress in their research projects.

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at berkeley hartwig's lab to uc visit http://www.davidbalcellsresearch.info/blog/2014/1/visiting-j-f-hartwig-lab-at-uc-berkeley Wed, 15 Jan 2014 13:57:00 GMT
C-H strengthening and deactivation study published in ChemComm http://www.davidbalcellsresearch.info/blog/2013/11/c-h-strengthening-and-deactivation-study-published-in-chemcomm The computational study on the properties of the C-H bonds in the ligand-backbone of transition metal catalysts has been published in ChemComm with the title Does the Metal Protect the Ancillary Ligands? C-H Strengthening and Deactivation in Amines and Phosphines upon Metal-Binding. In this study co-authored with Ainara Nova, we showed that the C-H bonds in beta position undergo significant strengthening and deactivation upon metal-binding, due to the coordination of the N and P lone pairs. The bond dissociation energies and the energy barriers for H abstraction increase by 1-15 kcal/mol. This effect should have a positive impact in the robustness of these molecular species when they are used as catalysts under harsh conditions, which, in addition to promote a target reaction, may also promote undesired degradative transformations.

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and c-h chemcomm deactivation in published strengthening study http://www.davidbalcellsresearch.info/blog/2013/11/c-h-strengthening-and-deactivation-study-published-in-chemcomm Tue, 05 Nov 2013 13:00:00 GMT