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1 Amtawong, Jaruwan; Skjelstad, Bastian; Balcells, David; Tilley, T. Don.
Concerted Proton-Electron Transfer Reactivity at a Multimetallic Co4O4 Cubane Cluster. Inorganic Chemistry 2020 ;Volume 59.(20) p. 15553-15560
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2 Artús Suàrez, Lluís; Jayarathne, Upul; Balcells, David; Bernskoetter, Wesley H.; Hazari, Nilay; Jaraiz, Martin; Nova, Ainara.
Rational selection of co-catalysts for the deaminative hydrogenation of amides. Chemical Science 2020 ;Volume 11.(8) p. 2225-2230
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3 Balcells, David.
Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysis. Invited talk at UiB Department of Chemistry (Norway); 2020-03-05
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4 Balcells, David.
Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysts. Invited talk at BYU Department of Chemistry (USA); 2020-10-08
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5 Balcells, David; Skjelstad, Bastian.
tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes. Journal of Chemical Information and Modeling 2020 ;Volume 60.(12) p. 6135-6146
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6 Castro, Abril C; Balcells, David; Repisky, Michal; Helgaker, Trygve; Cascella, Michele.
First-principles calculation of 1H NMR chemical shifts of complex metal polyhydrides: The essential inclusion of relativity and dynamics. Inorganic Chemistry 2020 ;Volume 59.(23) p. 17509-17518
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7 Friederich, Pascal; Dos Passos Gomes, Gabriel; De Bin, Riccardo; Aspuru-Guzik, Alán; Balcells, David.
Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex. Chemical Science 2020 ;Volume 11.(18) p. 4584-4601
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8 Levchenko, Vladimir; Nova, Ainara; Øien-Ødegaard, Sigurd; Balcells, David; Tilset, Mats.
Synthesis, Characterization, and Reactivity of Cyclometalated Gold(III) Dihalide Complexes in Aqua Regia. European Journal of Inorganic Chemistry (EurJIC) 2020 ;Volume 2020.(34) p. 3249-3258
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9 Skjelstad, Bastian.
A Computational Perspective on the Interplay Between Metal Dopant and Support in the Structure and Reactivity of Oxidized Cubanes. Oslo: Kjemisk Institutt, Universitetet i Oslo 2020
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10 Amtawong, Jaruwan; Balcells, David; Wilcoxen, Jarett; Handford, Rex; Biggins, Naomi; Nguyen, Andy I; Britt, David; Tilley, T. Don.
Isolation and Study of Ruthenium–Cobalt Oxo Cubanes Bearing a High-Valent, Terminal RuV–Oxo with Significant Oxyl Radical Character. Journal of the American Chemical Society 2019 ;Volume 141.(50) p. 19859-19869
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11 Artús Suàrez, Lluís; Balcells, David; Nova, Ainara.
Rational Cocatalyst Design for Amide Hydrogenolysis Based on DFT Calculations. 10th Triennial Congress of the International Society for Theoretical Chemical Physics; 2019-07-11 - 2019-07-17
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12 Balcells, David; Clot, Eric; Macgregor, Stuart A.; Maseras, Feliu; Perrin, Lionel.
A career in catalysis: Odile Eisenstein. ACS Catalysis 2019 ;Volume 9.(11) p. 10375-10388
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13 Barth, Emily; Davis, Ryan; Beromi, Megan Mohadjer; Walden, Andrew; Balcells, David; Brudvig, Gary W.; Dardir, Amira; Hazari, Nilay; Lant, Hannah M.C.; Mercado, Brandon Q.; Peczak, Ian.
Bis(dialkylphosphino)ferrocene-Ligated Nickel(II) Precatalysts for Suzuki-Miyaura Reactions of Aryl Carbonates. Organometallics 2019 ;Volume 38.(17) p. 3377-3387
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14 Héron, Julie Denise Josette; Balcells, David.
Catalyst Activation Mechanisms in the Cu2AAC reaction. EuCOMC XXIII; 2019-06-16 - 2019-06-20
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15 Héron, Julie Denise Josette; Balcells, David.
Computational Study of the Catalyst Activation of the Cu2AAC reaction. NKS Quantum and Computational Chemistry meeting; 2019-10-16 - 2019-10-18
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16 Wåhlander, Jakob Karl Kristoffer; Amedjkouh, Mohamed; Balcells, David.
A DFT Perspective on Diels-Alder Organocatalysts Based on Substituted Phosphoramides. European Journal of Organic Chemistry 2019 ;Volume 2019.(2-3) p. 442-450
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17 Artus Suarez, Lluis; Culakova, Zuzana; Balcells, David; Bernskoetter, Wesley H; Eisenstein, Odile; Goldberg, Karen I.; Hazari, Nilay; Tilset, Mats; Nova, Ainara.
The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides. ACS Catalysis 2018 ;Volume 8.(9) p. 8751-8762
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18 Artus Suarez, Lluis; Nova, Ainara; Balcells, David; Tilset, Mats.
Computational study on the iron-catalyzed hydrogenation of amides to methanol and amines. Computational Catalysis for Sustanaible Chemistry; 2018-06-13 - 2018-06-15
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19 Artus Suarez, Lluis; Nova, Ainara; Balcells, David; Tilset, Mats.
Hydrogenation of amides to methanol and amines with an iron-based catalyst. A computational study.. International congres of quantum chemistry; 2018-06-18 - 2018-06-23
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20 Balcells, David.
Minimizing Off-Cycle Species in Palladium- and Nickel-Catalyzed Cross-Coupling Reactions. GEQO 2018; 2018-09-03 - 2018-09-07
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21 Balcells, David.
Minimizing Off-Cycle Species in the Design of New Catalysts for Cross-Coupling Reactions. RCTF 2018; 2018-10-08 - 2018-10-12
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22 Balcells, David.
Rational Design of Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species. ICIQ Friday Seminars; 2018-03-02
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23 Balcells, David; Nova, Ainara.
Designing Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species. ACS Catalysis 2018 ;Volume 8.(4) p. 3499-3515
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24 Grajeda, Javier; Nova, Ainara; Balcells, David; Bruch, Quinton J.; Wragg, David; Heyn, Richard H.; Miller, Alexander J.M.; Tilset, Mats.
Synthesis and characterization of stable gold(III) PNP pincer complexes. European Journal of Inorganic Chemistry (EurJIC) 2018 ;Volume 2018.(26) p. 3113-3117
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25 Nguyen, Andy I; Darago, Lucy E; Balcells, David; Tilley, T Don.
Influence of a “Dangling” Co(II) Ion Bound to a [MnCo3O4] Oxo Cubane. Journal of the American Chemical Society 2018 ;Volume 140.(29) p. 9030-9033
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26 Nova, Ainara; Balcells, David; Melteig, Elina.
Nytt «designer-molekyl» kan spare industrien for store beløp. [Internet] 2018-06-01
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27 Reimann, Sarah.
Treatment of Magnetic Fields in Density-Functional Theory. Oslo: University of Oslo 2018 ;Volume 2018.Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.(2027)
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28 Shopov, Dimitar Y; Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Mercado, Brandon Q.; Balcells, David; Brudvig, Gary W.; Crabtree, Robert H..
A Dinuclear Iridium(V,V) Oxo-Bridged Complex Characterized Using a Bulk Electrolysis Technique for Crystallizing Highly Oxidizing Compounds. Inorganic Chemistry 2018 ;Volume 57.(9) p. 5684-5691
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29 Thoresen, Eirik Mydske; Balcells, David; Øien-Ødegaard, Sigurd; Hylland, Knut Tormodssønn; Tilset, Mats; Amedjkouh, Mohamed.
Cyclometalated Ruthenium Complexes with Carboxylated Ligands from a Combined Experimental/Computational Perspective. Dalton Transactions 2018 ;Volume 47.(8) p. 2589-2601
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30 Wåhlander, Jakob Karl Kristoffer; Balcells, David; Gundersen, Lise-Lotte; Amedjkouh, Mohamed.
A New Phosphonamide-framework as Catalyst in Diels-Alder Reactions. 32. Organisk-kjemisk vintermøte; 2017-01-12 - 2017-01-15
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31 Artus Suarez, Lluis; Nova, Ainara; Balcells, David.
Earth-abundant metal catalyst for amide hydrogenation to methanol.. EuCOMC 2017; 2017-07-09 - 2017-07-13
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32 Balcells, David.
Challenging TD-DFT in Catalyst Design Aimed at Water Splitting and Carbon Dioxide Reduction. XXXVI Reunión Bieanl RSEQ; 2017-06-27 - 2017-06-29
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33 Balcells, David.
Off-Cycle Strategies in Catalyst Optimization for Cross-Coupling Reactions. CTCC Farewell Meeting; 2017-10-02 - 2017-10-04
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34 Beromi, Megan Mohadjer; Nova, Ainara; Balcells, David; Brasacchio, Ann M; Brudvig, Gary W.; Guard, Louise M.; Hazari, Nilay; Vinyard, David J.
Mechanistic study of an improved Ni precatalyst for Suzuki-Miyaura reactions of aryl sulfamates: Understanding the role of Ni(I) species. Journal of the American Chemical Society 2017 ;Volume 139.(2) p. 922-936
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35 Burschowsky, Daniel; Krengel, Ute; Uggerud, Einar; Balcells, David.
Quantum chemical modeling of the reaction path of chorismate mutase based on the experimental substrate/product complex. FEBS Open Bio 2017 ;Volume 7.(6) p. 789-797
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36 Holmsen, Marte Sofie; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd; Heyn, Richard H.; Tilset, Mats; Laurenczy, Gábor.
trans-Mutation at Gold(III): A mechanistic study of a catalytic acetylene functionalization via a double insertion pathway. ACS Catalysis 2017 ;Volume 7.(8) p. 5023-5034
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37 Melvin, Patrick R.; Nova, Ainara; Balcells, David; Hazari, Nilay; Tilset, Mats.
DFT Investigation of Suzuki-Miyaura Reactions with Aryl Sulfamates Using a Dialkylbiarylphosphine-Ligated Palladium Catalyst. Organometallics 2017 ;Volume 36.(18) p. 3664-3675
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38 Sharninghausen, Liam S.; Mercado, Brandon Q; Hoffmann, Christina; Wang, Xiaoping; Campos, Jesus; Crabtree, Robert H.; Balcells, David.
The neutron diffraction structure of [Ir4(IMe)8H10]2+ polyhydride cluster: Testing the computational hydride positional assignments. Journal of Organometallic Chemistry 2017 ;Volume 849-850. p. 17-21
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39 Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Shopov, Dimitar Y; Mercado, Brandon Q; Balcells, David; Brudvig, Gary W.; Crabtree, Robert H..
Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O-Donor Organic Ligand. Angewandte Chemie International Edition 2017 ;Volume 56.(42) p. 13047-13051
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40 Sinha, Shashi Bhushan; Shopov, Dimitar Y; Sharninghausen, Liam S.; Stein, Christopher J.; Mercado, Brandon Q.; Balcells, David; Pedersen, Thomas Bondo; Reiher, Markus; Brudvig, Gary W.; Crabtree, Robert H..
Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes. Journal of the American Chemical Society 2017 ;Volume 139.(28) p. 9672-9683
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41 Vilella, Laia; Conde, Ana; Balcells, David; Mar Diaz-Requejo, M; Lledos, Agusti; Perez, Pedro J..
A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies. Chemical Science 2017 ;Volume 8.(12) p. 8373-8383
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42 Vilella-Arribas, Laia; García-Melchor, Max; Balcells, David; Lledos, Agusti; López, José A.; Sancho, Sofía; Villarroya, B. Eva; del Rio, M Pilar; Ciriano, Miguel A.; Tejel, Cristina.
Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species. Chemistry - A European Journal 2017 ;Volume 23.(22) p. 5232-5243
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43 Thoresen, Eirik Mydske; Amedjkouh, Mohamed; Tilset, Mats; Lillerud, Karl Petter; Øien-Ødegaard, Sigurd; Balcells, David.
Novel Ruthenium Functionalized Linkers for Photosensitization of Metal-Organic Frameworks. 5th International Conference on Metal-Organic Frameworks and Open Framework Compounds; 2016-09-11 - 2016-09-15
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44 Balcells, David.
Challenging TD-DFT in Catalyst Design Aimed at Water Oxidation and Carbon Dioxide Reduction. CTCC Oslo-Tromsø Seminars; 2016-09-16
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45 Balcells, David.
Insight into Metal-Catalyzed Water Oxidation from a DFT Perspective. Advances in Organometallic Chemistry 2016
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46 Balcells, David.
Off-Cycle Chemistry Optimization in Catalyst Design. Predictive Catalysis: Transition-Metal Reactivity by Design (Girona Seminar Series); 2016-04-17 - 2016-04-20
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47 Balcells, David; Clot, Eric; Eisenstein, Odile; Nova, Ainara; Perrin, Lionel.
Deciphering Selectivity in Organic Reactions: A Multifaceted Problem. Accounts of Chemical Research 2016 ;Volume 49.(5) p. 1070-1078
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48 Balcells, David; Eisenstein, Odile; Tilset, Mats; Nova, Ainara.
Coordination and insertion of alkenes and alkynes in AuIII complexes: nature of the intermediates from a computational perspective. Dalton Transactions 2016 ;Volume 45.(13) p. 5504-5513
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49 Charboneau, David J.; Balcells, David; Hazari, Nilay; Lant, Hannah M.C.; Mayer, James M.; Melvin, Patrick R.; Mercado, Brandon Q.; Morris, Wesley D.; Repisky, Michal; Suh, Hee-Won.
Dinitrogen-facilitated reversible formation of a Si-H bond in a pincer-supported Ni complex. Organometallics 2016 ;Volume 35.(18) p. 3154-3162
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50 Holmsen, Marte Sofie; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd; Tråseth, Eline Aasen; Heyn, Richard H.; Tilset, Mats.
Small-molecule activation at Au(III): metallacycle construction from ethylene, water and acetonitrile. Dalton Transactions 2016 ;Volume 45.(37) p. 14719-14724
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