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For å registrere i Cristin må du være vitenskapelig eller administrativt ansatt.
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2024
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| 1. | Kneiding, Hannes; Nova Flores, Ainara; Balcells Badia, David. Directional multiobjective optimization of metal complexes at the billion-system scale. Nature Computational Science 2024 s. - UiO |
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2023
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| 2. | Balcells Badia, David. Deep Graph Learning Approaches to Chemistry. NORA; 2023-06-05 - 2023-06-05 UiO |
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| 3. | Balcells Badia, David. Exploring the Metal-Organic Chemical Space with Evolutionary and Machine Learning Approaches. Invited academic lecture; 2023-11-09 - 2023-11-09 UiO |
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| 4. | Balcells Badia, David. Machine Learning for Metal-Organic Chemistry. Telluride TSRC; 2023-06-27 - 2023-06-27 UiO |
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| 5. | Balcells Badia, David. Machine Learning the Chemistry of Transition Metals. CANBIC; 2023-05-26 - 2023-05-26 UiO |
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| 6. | Balcells Badia, David. Machine Learning the Structure and Reactivity of Transition Metal complexes. Invited academic lecture; 2023-02-09 - 2023-02-09 UiO |
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| 7. | Hong, Wanwan; Luthra, Mahika; Jakobsen, Joakim B.; Madsen, Monica R.; Castro, Abril C; Hammershøj, Hans Christian D.; Pedersen, Steen U.; Balcells Badia, David; Skrydstrup, Troels; Daasbjerg, Kim; Nova, Ainara. Exploring the Parameters Controlling Product Selectivity in Electrochemical CO<inf>2</inf> Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes. ACS Catalysis 2023 s. 3109-3119 UiO |
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| 8. | Kneiding, Hannes; Balcells Badia, David. Machine Learning Quantum Properties of Transition Metal Complexes with Natural Quantum Graphs. European Conference on Computational and Theoretical Chemistry (CompChem 2023); 2023-08-27 - 2023-08-31 UiO |
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| 9. | Kneiding, Hannes; Nova Flores, Ainara; Balcells Badia, David. Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm. ChemRxiv 2023 UiO UiT |
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| 10. | Kneiding, Hannes; Nova Flores, Ainara; Balcells Badia, David. Evolutionary Multiobjective Optimization for Transition Metal Complexes. Cambridge Ellis Unit Summer School on Probabilistic Machine Learning 2023; 2023-07-17 - 2023-07-21 UiT UiO |
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| 11. | Kneiding, Hannes; Nova Flores, Ainara; Balcells Badia, David. Evolutionary Multiobjective Optimization for Transition Metal Complexes. ICQC 2023; 2023-06-26 - 2023-07-01 UiT UiO |
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2022
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| 12. | Balcells Badia, David. Machine Learning Approaches to Transition Metal Chemistry. WATOC 2022 - 12th Triennial Congress of the World Association of Theoretical and Computational Chemists; 2022-07-03 - 2022-07-08 UiO |
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| 13. | Balcells Badia, David. Machine Learning Organometallic Chemistry. ICReDD Seminar; 2022-02-08 UiO |
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| 14. | Héron, Julie; Balcells Badia, David. Concerted Cycloaddition Mechanism in the CuAAC Reaction Catalyzed by 1,8-Naphthyridine Dicopper Complexes. ACS Catalysis 2022 ;Volum 12.(8) s. 4744-4753 UiO |
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| 15. | Kneiding, Hannes; Balcells Badia, David. Graph Representation Learning for Transition Metal Complexes. dScience Lunch Seminar; 2022-06-02 - 2022-06-02 UiO |
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| 16. | Kneiding, Hannes; Balcells Badia, David. Machine Learning Quantum Properties of Transition Metal Complexes from Graph Representations. WATOC 2022 - 12th Triennial Congress of the World Association of Theoretical and Computational Chemists; 2022-07-03 - 2022-07-08 UiO |
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| 17. | Kneiding, Hannes; Balcells Badia, David. Machine Learning Quantum Properties of Transition Metal Complexes using Graph Neural Networks. Young Researcher's Workshop on Machine Learning for Materials; 2022-05-09 - 2022-05-13 UiO |
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| 18. | Kneiding, Hannes; Lukin, Ruslan; Balcells Badia, David. Deep Learning Metal Complex Properties with Natural Quantum Graphs. ChemRxiv 2022 UiO |
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| 19. | Skjelstad, Bastian; Helgaker, Trygve; Maeda, Satoshi; Balcells Badia, David. Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh). ACS Catalysis 2022 ;Volum 12.(19) s. 12326-12335 UiO |
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| 20. | Somerville, Rosie J.; Borys, Andryj M.; Perez-Jimenez, Marina; Nova, Ainara; Balcells Badia, David; Malaspina, Lorraine A.; Grabowsky, Simon; Carmona, Ernesto; Hevia, Eva; Campos, Jesús. Unmasking the constitution and bonding of the proposed lithium nickelate “Li3NiPh3(solv)3”: revealing the hidden C6H4 ligand†. Chemical Science 2022 ;Volum 13. s. 5268- UiO |
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2021
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| 21. | Amtawong, Jaruwan; Skjelstad, Bastian; Handford, Rex; Suslick, Benjamin; Balcells Badia, David; Tilley, T. Don. C−H Activation by RuCo3O4 Oxo Cubanes: Effects of Oxyl Radical Character and Metal-Metal Cooperativity. Journal of the American Chemical Society 2021 ;Volum 143.(31) s. 12108-12119 UiO |
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| 22. | Artús Suàrez, Lluís; Balcells Badia, David; Nova, Ainara. Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts. Topics in catalysis 2021 ;Volum 65. s. 82-95 UiT UiO |
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| 23. | Chen, Shusen; Nielson, Taylor; Zalit, Elayna; Skjelstad, Bastian Bjerkem; Borough, Braden; Hirschi, William J.; Yu, Spencer; Balcells Badia, David; Ess, Daniel H.. Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States. Topics in catalysis 2021 s. - UiO |
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| 24. | Dardir, Amira; Casademont-Reig, Irene; Balcells Badia, David; Ellefsen, Jonathan; Espinosa, Matthew; Hazari, Nilay; Smith, Nicholas. Synthesis of Triarylmethanes via Palladium-Catalyzed Suzuki-Miyaura Reactions of Diarylmethyl Esters. Organometallics 2021 ;Volum 40.(14) s. 2332-2344 UiO |
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| 25. | Nicolay, Amelie; Héron, Julie; Shin, Chungkeun; Kuramarohit, Serene; Ziegler, Micah; Balcells Badia, David; Tilley, T. Don. Unsymmetrical Naphthyridine-Based Dicopper(I) Complexes: Synthesis, Stability and Carbon-Hydrogen Bond Activations. Organometallics 2021 ;Volum 40.(12) s. 1866-1873 UiO |
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2020
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| 26. | Amtawong, Jaruwan; Skjelstad, Bastian; Balcells, David; Tilley, T. Don. Concerted Proton-Electron Transfer Reactivity at a Multimetallic Co4O4 Cubane Cluster. Inorganic Chemistry 2020 ;Volum 59.(20) s. 15553-15560 UiO |
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| 27. | 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 ;Volum 11.(8) s. 2225-2230 UiT UiO |
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| 28. | Balcells, David. Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysis. Invited talk at UiB Department of Chemistry (Norway); 2020-03-05 UiO |
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| 29. | Balcells, David. Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysts. Invited talk at BYU Department of Chemistry (USA); 2020-10-08 UiO |
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| 30. | Balcells, David; Skjelstad, Bastian. tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes. Journal of Chemical Information and Modeling 2020 ;Volum 60.(12) s. 6135-6146 UiO |
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| 31. | 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 ;Volum 59.(23) s. 17509-17518 UiO UiT |
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| 32. | 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 ;Volum 11.(18) s. 4584-4601 UiO |
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| 33. | 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 ;Volum 2020.(34) s. 3249-3258 UiO |
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| 34. | 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 UiO |
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2019
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| 35. | 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 ;Volum 141.(50) s. 19859-19869 UiO |
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| 36. | 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 UiO |
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| 37. | Balcells, David; Clot, Eric; Macgregor, Stuart A.; Maseras, Feliu; Perrin, Lionel. A career in catalysis: Odile Eisenstein. ACS Catalysis 2019 ;Volum 9.(11) s. 10375-10388 UiO |
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| 38. | 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 ;Volum 38.(17) s. 3377-3387 UiO |
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| 39. | Héron, Julie Denise Josette; Balcells, David. Catalyst Activation Mechanisms in the Cu2AAC reaction. EuCOMC XXIII; 2019-06-16 - 2019-06-20 UiO |
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| 40. | 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 UiO |
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| 41. | 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 ;Volum 2019.(2-3) s. 442-450 UiO |
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2018
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| 42. | 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 ;Volum 8.(9) s. 8751-8762 UiO |
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| 43. | 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 UiO |
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| 44. | 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 UiO |
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| 45. | Balcells, David. Minimizing Off-Cycle Species in Palladium- and Nickel-Catalyzed Cross-Coupling Reactions. GEQO 2018; 2018-09-03 - 2018-09-07 UiO |
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| 46. | Balcells, David. Minimizing Off-Cycle Species in the Design of New Catalysts for Cross-Coupling Reactions. RCTF 2018; 2018-10-08 - 2018-10-12 UiO |
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| 47. | Balcells, David. Rational Design of Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species. ICIQ Friday Seminars; 2018-03-02 UiO |
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| 48. | Balcells, David; Nova, Ainara. Designing Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species. ACS Catalysis 2018 ;Volum 8.(4) s. 3499-3515 UiO |
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| 49. | 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 ;Volum 2018.(26) s. 3113-3117 UiO SINTEF |
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| 50. | 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 ;Volum 140.(29) s. 9030-9033 UiO |
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