D. Balcells Research :: Computational Chemistry: Blog http://www.davidbalcellsresearch.info/blog en-us (C) D. Balcells, except where noted. (D. Balcells Research :: Computational Chemistry) Fri, 05 Jan 2018 11:46:00 GMT Fri, 05 Jan 2018 11:46:00 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, which, in Oslo, will be co-led by Odile Eisenstein, Ainara Nova and me. The Hylleraas Center shall be an excellent research environment to develop our current projects on catalytic water oxidation and carbon dioxide reduction, in both molecular and nanoporous materials.

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at berkeley scholarship uc visiting 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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Girona Keynote Seminar at speaker the 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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Girona Keynote Seminar at speaker the 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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Girona Keynote Seminar at speaker the 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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Girona Keynote Seminar at 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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Computational and catalysts cross-coupling design experimental indenyl new of palladium 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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Computational and catalysts cross-coupling design experimental indenyl new of palladium 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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Computational and catalysts cross-coupling design experimental indenyl new of palladium 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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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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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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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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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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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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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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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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http://www.davidbalcellsresearch.info/blog/2013/11/c-h-strengthening-and-deactivation-study-published-in-chemcomm Tue, 05 Nov 2013 13:00:00 GMT
Peder Sather Seed Grant http://www.davidbalcellsresearch.info/blog/2013/6/peder-sather-seed-grant-awarded-to-allie-strom Allie Strom, a PhD candidate in the group of John F. Hartwig (UC Berkeley, USA), has been awarded with a Seed Grant by the Peder Sather Center for Advanced Study. Thanks to this grant, Allie will be at the CTCC of Oslo (UiO, Norway), where she will be trained by me in the use of Computational Chemistry. She will use these new skills in the development of the project entitled A Computational Approach to the Rational Design of Hydroamination Catalysts. Peder Sather was a Norwegian fisherman born in Odal, who emmigrated to the US in 1832, where he became a prominent banker. He and his wife sponsored the College of California, today UC Berkeley, including two famous historical landmarks: the Sather Gate and Tower. Nowadays, the Peder Sather Center for Advanced Study is supporting the generation and development of fruitful collaborations between UC Berkeley and the Norwegian Universities, including the University of Oslo.

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http://www.davidbalcellsresearch.info/blog/2013/6/peder-sather-seed-grant-awarded-to-allie-strom Tue, 11 Jun 2013 11:36:00 GMT
Marie Curie fellowship awarded http://www.davidbalcellsresearch.info/blog/2013/5/marie-curie-fellowship-awarded The Research Executive Agency (REA) from the European Commission has awarded me with a Marie Curie fellowship - A Career Integration Grant that will fund my research in the field of transition metal homogeneous catalysis. The goal is to attain a molecular understanding of these systems for their further development in terms of activity, robustness, sustainability and scope.

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http://www.davidbalcellsresearch.info/blog/2013/5/marie-curie-fellowship-awarded Tue, 28 May 2013 11:11:00 GMT