David Balcells

• Kneiding, Hannes; Nova Flores, Ainara & Balcells Badia, David (2024). Directional multiobjective optimization of metal complexes at the billion-system scale. Nature Computational Science. ISSN 2662-8457. doi: 10.1038/s43588-024-00616-5.
• Kneiding, Hannes; Nova Flores, Ainara & Balcells Badia, David (2023). Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm. ChemRxiv. ISSN 2573-2293. doi: 10.26434/chemrxiv-2023-k3tf2-v2. Show summary

  Transition metal complexes (TMCs) play a key role in several areas of high interest, including medicinal chemistry, renewable energies, and nanoporous materials. The development of TMCs enabling these technologies remains challenged by the need to optimize multiple properties within very large chemical spaces, in which the thirty transition metals can be combined with a virtually infinite number of ligands. In this work, we provide the open tmQMg-L dataset including 30K TMC ligands, which combines large chemical diversity with synthesizability. The charge and metal-coordination mode of the ligands were robustly defined with a novel algorithm based on graph and natural bond orbital theories. The tmQMg-L dataset was leveraged in the automated generation of 1.37M TMCs resulting from all possible combinations between a square planar palladium(II) scaffold and a pool of 50 different ligands. This TMC space was used to benchmark a multiobjective genetic algorithm (MOGA) that optimized two properties over a Pareto front; namely the polarizability (alpha) and the HOMO-LUMO gap (epsilon). The MOGA evolved 130 TMC hits with maximal (alpha, epsilon) values in a way that could be easily rationalized by analyzing the nature of the ligands selected. Instead of the traditional mutation and crossover of fragments within a single ligand, this MOGA implemented full-ligand genetic operations acting on all coordination sites, maximizing chemical diversity. Further, we extended this MOGA algorithm with the Pareto-Lighthouse functionality (PL-MOGA), which allows for controlling both the aim and scope of the multiobjective optimization over the Pareto front. In explicit spaces containing billions of TMCs, the PL-MOGA enabled the explainable generation of thousands of novel and highly diverse TMC hits. We believe that the combined use of the tmQMg-L dataset and PL-MOGA algorithm will facilitate the discovery of TMCs with optimal properties within untapped chemical spaces.

• Hong, Wanwan; Luthra, Mahika; Jakobsen, Joakim B.; Madsen, Monica R.; Castro, Abril C & Hammershøj, Hans Christian D. [Show all 11 contributors for this article] (2023). Exploring the Parameters Controlling Product Selectivity in Electrochemical CO<inf>2</inf> Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes. ACS Catalysis. ISSN 2155-5435. p. 3109–3119. doi: 10.1021/acscatal.2c05951. Full text in Research Archive
• Skjelstad, Bastian; Helgaker, Trygve; Maeda, Satoshi & Balcells Badia, David (2022). Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh). ACS Catalysis. ISSN 2155-5435. 12(19), p. 12326–12335. doi: 10.1021/acscatal.2c03748. Full text in Research Archive
• Somerville, Rosie J.; Borys, Andryj M.; Perez-Jimenez, Marina; Nova, Ainara; Balcells Badia, David & Malaspina, Lorraine A. [Show all 10 contributors for this article] (2022). Unmasking the constitution and bonding of the proposed lithium nickelate “Li3NiPh3(solv)3”: revealing the hidden C6H4 ligand† . Chemical Science. ISSN 2041-6520. 13. doi: 10.1039/d2sc01244h. Full text in Research Archive
• Kneiding, Hannes; Lukin, Ruslan & Balcells Badia, David (2022). Deep Learning Metal Complex Properties with Natural Quantum Graphs. ChemRxiv. ISSN 2573-2293. doi: 10.26434/chemrxiv-2022-fd43k.
• Héron, Julie & Balcells Badia, David (2022). Concerted Cycloaddition Mechanism in the CuAAC Reaction Catalyzed by 1,8-Naphthyridine Dicopper Complexes. ACS Catalysis. ISSN 2155-5435. 12(8), p. 4744–4753. doi: 10.1021/acscatal.2c00723. Full text in Research Archive
• Artús Suàrez, Lluís; Balcells Badia, David & Nova, Ainara (2021). Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts. Topics in catalysis. ISSN 1022-5528. 65, p. 82–95. doi: 10.1007/s11244-021-01542-w. Full text in Research Archive
• Amtawong, Jaruwan; Skjelstad, Bastian; Handford, Rex; Suslick, Benjamin; Balcells Badia, David & Tilley, T. Don (2021). C−H Activation by RuCo3O4 Oxo Cubanes: Effects of Oxyl Radical Character and Metal-Metal Cooperativity. Journal of the American Chemical Society. ISSN 0002-7863. 143(31), p. 12108–12119. doi: 10.1021/jacs.1c04069.
• Nicolay, Amelie; Héron, Julie; Shin, Chungkeun; Kuramarohit, Serene; Ziegler, Micah & Balcells Badia, David [Show all 7 contributors for this article] (2021). Unsymmetrical Naphthyridine-Based Dicopper(I) Complexes: Synthesis, Stability and Carbon-Hydrogen Bond Activations. Organometallics. ISSN 0276-7333. 40(12), p. 1866–1873. doi: 10.1021/acs.organomet.1c00188.
• Dardir, Amira; Casademont-Reig, Irene; Balcells Badia, David; Ellefsen, Jonathan; Espinosa, Matthew & Hazari, Nilay [Show all 7 contributors for this article] (2021). Synthesis of Triarylmethanes via Palladium-Catalyzed Suzuki-Miyaura Reactions of Diarylmethyl Esters. Organometallics. ISSN 0276-7333. 40(14), p. 2332–2344. doi: 10.1021/acs.organomet.1c00085.
• Chen, Shusen; Nielson, Taylor; Zalit, Elayna; Skjelstad, Bastian Bjerkem; Borough, Braden & Hirschi, William J. [Show all 9 contributors for this article] (2021). Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States. Topics in catalysis. ISSN 1022-5528. doi: 10.1007/s11244-021-01506-0.
• Balcells, David & Skjelstad, Bastian (2020). tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes. Journal of Chemical Information and Modeling. ISSN 1549-9596. 60(12), p. 6135–6146. doi: 10.1021/acs.jcim.0c01041. Full text in Research Archive
• Amtawong, Jaruwan; Skjelstad, Bastian; Balcells, David & Tilley, T. Don (2020). Concerted Proton-Electron Transfer Reactivity at a Multimetallic Co4O4 Cubane Cluster. Inorganic Chemistry. ISSN 0020-1669. 59(20), p. 15553–15560. doi: 10.1021/acs.inorgchem.0c02625.
• Castro, Abril C; Balcells, David; Repisky, Michal; Helgaker, Trygve & Cascella, Michele (2020). First-principles calculation of 1H NMR chemical shifts of complex metal polyhydrides: The essential inclusion of relativity and dynamics. Inorganic Chemistry. ISSN 0020-1669. 59(23), p. 17509–17518. doi: 10.1021/acs.inorgchem.0c02753. Full text in Research Archive
• Levchenko, Vladimir; Nova, Ainara; Øien-Ødegaard, Sigurd; Balcells, David & Tilset, Mats (2020). Synthesis, Characterization, and Reactivity of Cyclometalated Gold(III) Dihalide Complexes in Aqua Regia. European Journal of Inorganic Chemistry (EurJIC). ISSN 1434-1948. 2020(34), p. 3249–3258. doi: 10.1002/ejic.202000529. Full text in Research Archive
• Friederich, Pascal; Dos Passos Gomes, Gabriel; De Bin, Riccardo; Aspuru-Guzik, Alán & Balcells, David (2020). Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex. Chemical Science. ISSN 2041-6520. 11(18), p. 4584–4601. doi: 10.1039/d0sc00445f. Full text in Research Archive
• Artús Suàrez, Lluís; Jayarathne, Upul; Balcells, David; Bernskoetter, Wesley H.; Hazari, Nilay & Jaraiz, Martin [Show all 7 contributors for this article] (2020). Rational selection of co-catalysts for the deaminative hydrogenation of amides. Chemical Science. ISSN 2041-6520. 11(8), p. 2225–2230. doi: 10.1039/c9sc03812d. Full text in Research Archive
• Amtawong, Jaruwan; Balcells, David; Wilcoxen, Jarett; Handford, Rex; Biggins, Naomi & Nguyen, Andy I [Show all 8 contributors for this article] (2019). 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. ISSN 0002-7863. 141(50), p. 19859–19869. doi: 10.1021/jacs.9b10320.
• Barth, Emily; Davis, Ryan; Beromi, Megan Mohadjer; Walden, Andrew; Balcells, David & Brudvig, Gary W. [Show all 11 contributors for this article] (2019). Bis(dialkylphosphino)ferrocene-Ligated Nickel(II) Precatalysts for Suzuki-Miyaura Reactions of Aryl Carbonates. Organometallics. ISSN 0276-7333. 38(17), p. 3377–3387. doi: 10.1021/acs.organomet.9b00543.
• Wåhlander, Jakob Karl Kristoffer; Amedjkouh, Mohamed & Balcells, David (2019). A DFT Perspective on Diels-Alder Organocatalysts Based on Substituted Phosphoramides. European Journal of Organic Chemistry. ISSN 1434-193X. 2019(2-3), p. 442–450. doi: 10.1002/ejoc.201800844. Full text in Research Archive
• Nguyen, Andy I; Darago, Lucy E; Balcells, David & Tilley, T Don (2018). Influence of a “Dangling” Co(II) Ion Bound to a [MnCo3O4] Oxo Cubane. Journal of the American Chemical Society. ISSN 0002-7863. 140(29), p. 9030–9033. doi: 10.1021/jacs.8b04065.
• Artus Suarez, Lluis; Culakova, Zuzana; Balcells, David; Bernskoetter, Wesley H; Eisenstein, Odile & Goldberg, Karen I. [Show all 9 contributors for this article] (2018). The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides. ACS Catalysis. ISSN 2155-5435. 8(9), p. 8751–8762. doi: 10.1021/acscatal.8b02184.
• Grajeda, Javier; Nova, Ainara; Balcells, David; Bruch, Quinton J.; Wragg, David & Heyn, Richard H. [Show all 8 contributors for this article] (2018). Synthesis and characterization of stable gold(III) PNP pincer complexes. European Journal of Inorganic Chemistry (EurJIC). ISSN 1434-1948. 2018(26), p. 3113–3117. doi: 10.1002/ejic.201800019.
• Shopov, Dimitar Y; Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Mercado, Brandon Q.; Balcells, David & Brudvig, Gary W. [Show all 7 contributors for this article] (2018). A Dinuclear Iridium(V,V) Oxo-Bridged Complex Characterized Using a Bulk Electrolysis Technique for Crystallizing Highly Oxidizing Compounds. Inorganic Chemistry. ISSN 0020-1669. 57(9), p. 5684–5691. doi: 10.1021/acs.inorgchem.8b00757.
• Balcells, David & Nova, Ainara (2018). Designing Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species. ACS Catalysis. ISSN 2155-5435. 8(4), p. 3499–3515. doi: 10.1021/acscatal.8b00230. Full text in Research Archive
• Thoresen, Eirik Mydske; Balcells, David; Øien-Ødegaard, Sigurd; Hylland, Knut Tormodssønn; Tilset, Mats & Amedjkouh, Mohamed (2018). Cyclometalated Ruthenium Complexes with Carboxylated Ligands from a Combined Experimental/Computational Perspective. Dalton Transactions. ISSN 1477-9226. 47(8), p. 2589–2601. doi: 10.1039/c7dt03935b.
• Vilella-Arribas, Laia; García-Melchor, Max; Balcells, David; Lledos, Agusti; López, José A. & Sancho, Sofía [Show all 10 contributors for this article] (2017). Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species. Chemistry - A European Journal. ISSN 0947-6539. 23(22), p. 5232–5243. doi: 10.1002/chem.201605959.
• Sharninghausen, Liam S.; Mercado, Brandon Q; Hoffmann, Christina; Wang, Xiaoping; Campos, Jesus & Crabtree, Robert H. [Show all 7 contributors for this article] (2017). The neutron diffraction structure of [Ir4(IMe)8H10]2+ polyhydride cluster: Testing the computational hydride positional assignments. Journal of Organometallic Chemistry. ISSN 0022-328X. 849-850, p. 17–21. doi: 10.1016/j.jorganchem.2017.05.023.
• Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Shopov, Dimitar Y; Mercado, Brandon Q; Balcells, David & Brudvig, Gary W. [Show all 7 contributors for this article] (2017). Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O-Donor Organic Ligand. Angewandte Chemie International Edition. ISSN 1433-7851. 56(42), p. 13047–13051. doi: 10.1002/anie.201707593.
• Vilella, Laia; Conde, Ana; Balcells, David; Mar Diaz-Requejo, M; Lledos, Agusti & Perez, Pedro J. (2017). A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies. Chemical Science. ISSN 2041-6520. 8(12), p. 8373–8383. doi: 10.1039/c7sc02898a.
• Sinha, Shashi Bhushan; Shopov, Dimitar Y; Sharninghausen, Liam S.; Stein, Christopher J.; Mercado, Brandon Q. & Balcells, David [Show all 10 contributors for this article] (2017). 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. ISSN 0002-7863. 139(28), p. 9672–9683. doi: 10.1021/jacs.7b04874.
• Melvin, Patrick R.; Nova, Ainara; Balcells, David; Hazari, Nilay & Tilset, Mats (2017). DFT Investigation of Suzuki-Miyaura Reactions with Aryl Sulfamates Using a Dialkylbiarylphosphine-Ligated Palladium Catalyst. Organometallics. ISSN 0276-7333. 36(18), p. 3664–3675. doi: 10.1021/acs.organomet.7b00642.
• Burschowsky, Daniel; Krengel, Ute; Uggerud, Einar & Balcells, David (2017). Quantum chemical modeling of the reaction path of chorismate mutase based on the experimental substrate/product complex. FEBS Open Bio. ISSN 2211-5463. 7(6), p. 789–797. doi: 10.1002/2211-5463.12224. Full text in Research Archive
• Holmsen, Marte Sofie; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd & Heyn, Richard H. [Show all 8 contributors for this article] (2017). trans-Mutation at Gold(III): A mechanistic study of a catalytic acetylene functionalization via a double insertion pathway. ACS Catalysis. ISSN 2155-5435. 7(8), p. 5023–5034. doi: 10.1021/acscatal.7b01364. Full text in Research Archive
• Beromi, Megan Mohadjer; Nova, Ainara; Balcells, David; Brasacchio, Ann M; Brudvig, Gary W. & Guard, Louise M. [Show all 8 contributors for this article] (2017). 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. ISSN 0002-7863. 139(2), p. 922–936. doi: 10.1021/jacs.6b11412.
• Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Shopov, Dimitar Y; Choi, Bonnie; Mercado, Brandon Q & Roy, Xavier [Show all 9 contributors for this article] (2016). High Oxidation State Iridium Mono-μ-oxo Dimers Related to Water Oxidation Catalysis. Journal of the American Chemical Society. ISSN 0002-7863. 138(49), p. 15917–15926. doi: 10.1021/jacs.6b07716.
• Balcells, David (2016). Insight into Metal-Catalyzed Water Oxidation from a DFT Perspective. Advances in Organometallic Chemistry. ISSN 0065-3055. doi: 10.1016/bs.adomc.2016.01.001.
• Charboneau, David J.; Balcells, David; Hazari, Nilay; Lant, Hannah M.C.; Mayer, James M. & Melvin, Patrick R. [Show all 10 contributors for this article] (2016). Dinitrogen-facilitated reversible formation of a Si-H bond in a pincer-supported Ni complex. Organometallics. ISSN 0276-7333. 35(18), p. 3154–3162. doi: 10.1021/acs.organomet.6b00514.
• Strom, Alexandra Eve; Balcells, David & Hartwig, John F. (2016). Synthetic and Computational Studies on the Rhodium-Catalyzed Hydroamination of Aminoalkenes. ACS Catalysis. ISSN 2155-5435. 6(9), p. 5651–5665. doi: 10.1021/acscatal.6b01320.
• Holmsen, Marte Sofie; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd & Tråseth, Eline Aasen [Show all 8 contributors for this article] (2016). Small-molecule activation at Au(III): metallacycle construction from ethylene, water and acetonitrile. Dalton Transactions. ISSN 1477-9226. 45(37), p. 14719–14724. doi: 10.1039/c6dt01648k. Show summary

  Incorporation of the simple, readily available, building blocks ethylene, water and acetonitrile into Au(tpy)(OCOCF3)2 (tpy = 2-(p-tolyl)pyridine) in a one-step reaction leads to high yields of a new 6-membered ring gold(III) metallacycle complex. The metallacycle has been characterized spectroscopically and crystallographically, and the mechanism of its formation has been investigated with the aid of DFT calculations.

• Balcells, David; Clot, Eric; Eisenstein, Odile; Nova, Ainara & Perrin, Lionel (2016). Deciphering Selectivity in Organic Reactions: A Multifaceted Problem. Accounts of Chemical Research. ISSN 0001-4842. 49(5), p. 1070–1078. doi: 10.1021/acs.accounts.6b00099.
• Balcells, David; Eisenstein, Odile; Tilset, Mats & Nova, Ainara (2016). Coordination and insertion of alkenes and alkynes in AuIII complexes: nature of the intermediates from a computational perspective. Dalton Transactions. ISSN 1477-9226. 45(13), p. 5504–5513. doi: 10.1039/c5dt05014f.
• Suh, Hee-Won; Balcells, David; Edwards, Alison J.; Guard, Louise M.; Hazari, Nilay & Mader, Elizabeth A. [Show all 8 contributors for this article] (2015). Understanding the Solution and Solid-State Structures of Pd and Pt PSiP Pincer-Supported Hydrides. Inorganic Chemistry. ISSN 0020-1669. 54(23), p. 11411–11422 . doi: 10.1021/acs.inorgchem.5b02073.
• Sharninghausen, Liam S.; Mercado, Brandon Q; Crabtree, Robert H.; Balcells, David & Campos, Jesus (2015). Gel-assisted crystallization of [Ir4(IMe)7(CO)H10]2+ and [Ir4(IMe)8H9]3+ clusters derived from catalytic glycerol dehydrogenation. Dalton Transactions. ISSN 1477-9226. 44(42), p. 18403–18410. doi: 10.1039/c5dt03302k.
• Melvin, Patrick R.; Balcells, David; Hazari, Nilay & Nova, Ainara (2015). Understanding Precatalyst Activation in Cross-Coupling Reactions: Alcohol Facilitated Reduction from Pd(II) to Pd(0) in Precatalysts of the Type (η3-allyl)Pd(L)(Cl) and (η3-indenyl)Pd(L)(Cl). ACS Catalysis. ISSN 2155-5435. 5(9), p. 5596–5606. doi: 10.1021/acscatal.5b01291.
• Melvin, Patrick R.; Nova, Ainara; Balcells, David; Dai, Wei; Hazari, Nilay & Hruszkewycz, Damian P. [Show all 8 contributors for this article] (2015). Design of a Versatile and Improved Precatalyst Scaffold for Palladium-Catalyzed Cross-Coupling: (η3-1-tBu-indenyl)2(μ-Cl)2Pd2. ACS Catalysis. ISSN 2155-5435. 5(6), p. 3680–3688. doi: 10.1021/acscatal.5b00878.
• Hruszkewycz, Damian; Guard, Louise M.; Balcells, David; Feldman, Nicola; Hazari, Nilay & Tilset, Mats (2015). Effect of 2-substituents on allyl-supported precatalysts for the Suzuki-Miyaura reaction: Relating catalytic efficiency to the stability of palladium(I) bridging allyl dimers. Organometallics. ISSN 0276-7333. 34(1), p. 381–394. doi: 10.1021/om501250y.
• Strom, Alexandra Eve; Balcells, David & Hartwig, John F. (2014). Design of new rhodium hydroamination catalysts through in silico ligand screening. Abstract of Papers of the American Chemical Society. ISSN 0065-7727. 248.
• Campos, Jesús; Sharninghausen, Liam S.; Crabtree, Robert H. & Balcells, David (2014). A Carbene-Rich but Carbonyl-Poor [Ir6(IMe)8(CO)2H14]2+ Polyhydride Cluster as a Deactivation Product from Catalytic Glycerol Dehydrogenation. Angewandte Chemie International Edition. ISSN 1433-7851. 53(47), p. 12808–12811. doi: 10.1002/anie.201407997.
• Balcells, David & Nova, Ainara (2014). Nickel(I) Monomers and Dimers with Cyclopentadienyl and Indenyl Ligands. Chemistry - A European Journal. ISSN 0947-6539. 20. doi: 10.1002/chem.201305021.
• Chen, Jeffrey; Campos, Jesus; Mercado, Brandon Q; Crabtree, Robert H. & Balcells, David (2014). Distortional effects of noncovalent interactions in the crystal lattice of a Cp∗Ir(III) acylhydroxamic acid complex: A joint experimental-computational study. Organometallics. ISSN 0276-7333. 33(17), p. 4417–4424. doi: 10.1021/om500625c.
• Wu, Jianguo; Nova, Ainara; Balcells, David; Brudvig, Gary W.; Dai, Wei & Guard, Louise M. [Show all 10 contributors for this article] (2014). Nickel(I) monomers and dimers with cyclopentadienyl and indenyl ligands. Chemistry - A European Journal. ISSN 0947-6539. 20(18), p. 5327–5337. doi: 10.1002/chem.201305021.
• Hruszkewycz, Damian; Balcells, David; Guard, Louise M.; Hazari, Nilay & Tilset, Mats (2014). Insight into the efficiency of cinnamyl-supported precatalysts for the suzuki-miyaura reaction: Observation of Pd(I) dimers with bridging allyl ligands during catalysis. Journal of the American Chemical Society. ISSN 0002-7863. 136(20), p. 7300–7316. doi: 10.1021/ja412565c.

View all works in Cristin

• Kneiding, Hannes; Nova Flores, Ainara & Balcells Badia, David (2024). Directional Multiobjective Evolution of Metal Complexes at the Billion-Scale. Show summary

  Transition metal complexes (TMCs) are important for applications in many different fields, ranging from cancer treatment to catalysis in industrial processes. The search for TMCs that exhibit optimal properties for their use in specific applications is inherently difficult due to the large size and high diversity of the chemical space to be explored. We show how methods from evolutionary learning can be employed in a database-driven approach to perform efficient, multiobjective optimization of TMCs with respect to relevant molecular properties. In particular, we illustrate how the optimization can find TMCs that occupy or are very close to the Pareto front in chemical spaces of up to 1 billion members. Furthermore, we propose an algorithm to control the aim and scope of the evolution towards specific regions of the search space, and discuss possibilities of augmenting the presented approach with neural networks.

• Balcells Badia, David (2023). Exploring the Metal-Organic Chemical Space with Evolutionary and Machine Learning Approaches .
• Balcells Badia, David (2023). Machine Learning for Metal-Organic Chemistry.
• Balcells Badia, David (2023). Deep Graph Learning Approaches to Chemistry.
• Balcells Badia, David (2023). Machine Learning the Chemistry of Transition Metals.
• Balcells Badia, David (2023). Machine Learning the Structure and Reactivity of Transition Metal complexes.
• Kneiding, Hannes; Nova Flores, Ainara & Balcells Badia, David (2023). Evolutionary Multiobjective Optimization for Transition Metal Complexes.
• Kneiding, Hannes; Nova Flores, Ainara & Balcells Badia, David (2023). Evolutionary Multiobjective Optimization for Transition Metal Complexes.
• Kneiding, Hannes & Balcells Badia, David (2023). Machine Learning Quantum Properties of Transition Metal Complexes with Natural Quantum Graphs.
• Balcells Badia, David (2022). Machine Learning Organometallic Chemistry.
• Balcells Badia, David (2022). Machine Learning Approaches to Transition Metal Chemistry.
• Kneiding, Hannes & Balcells Badia, David (2022). Graph Representation Learning for Transition Metal Complexes.
• Kneiding, Hannes & Balcells Badia, David (2022). Machine Learning Quantum Properties of Transition Metal Complexes from Graph Representations.
• Kneiding, Hannes & Balcells Badia, David (2022). Machine Learning Quantum Properties of Transition Metal Complexes using Graph Neural Networks.
• Balcells, David (2020). Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysts.
• Balcells, David (2020). Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysis.
• Héron, Julie Denise Josette & Balcells, David (2019). Catalyst Activation Mechanisms in the Cu2AAC reaction.
• Héron, Julie Denise Josette & Balcells, David (2019). Computational Study of the Catalyst Activation of the Cu2AAC reaction.
• Balcells, David; Clot, Eric; Macgregor, Stuart A.; Maseras, Feliu & Perrin, Lionel (2019). A career in catalysis: Odile Eisenstein. ACS Catalysis. ISSN 2155-5435. 9(11), p. 10375–10388. doi: 10.1021/acscatal.9b02498.
• Artús Suàrez, Lluís; Balcells, David & Nova, Ainara (2019). Rational Cocatalyst Design for Amide Hydrogenolysis Based on DFT Calculations.
• Balcells, David (2018). Minimizing Off-Cycle Species in the Design of New Catalysts for Cross-Coupling Reactions .
• Balcells, David (2018). Minimizing Off-Cycle Species in Palladium- and Nickel-Catalyzed Cross-Coupling Reactions .
• Artus Suarez, Lluis; Nova, Ainara; Balcells, David & Tilset, Mats (2018). Computational study on the iron-catalyzed hydrogenation of amides to methanol and amines.
• Artus Suarez, Lluis; Nova, Ainara; Balcells, David & Tilset, Mats (2018). Hydrogenation of amides to methanol and amines with an iron-based catalyst. A computational study.
• Nova, Ainara; Balcells, David & Melteig, Elina (2018). Nytt «designer-molekyl» kan spare industrien for store beløp. [Internet]. https://titan.uio.no/node/2909.
• Balcells, David (2018). Rational Design of Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species.
• Balcells, David (2017). Off-Cycle Strategies in Catalyst Optimization for Cross-Coupling Reactions.
• Balcells, David (2017). Challenging TD-DFT in Catalyst Design Aimed at Water Splitting and Carbon Dioxide Reduction.
• Artus Suarez, Lluis; Nova, Ainara & Balcells, David (2017). Earth-abundant metal catalyst for amide hydrogenation to methanol.
• Wåhlander, Jakob Karl Kristoffer; Balcells, David; Gundersen, Lise-Lotte & Amedjkouh, Mohamed (2017). A New Phosphonamide-framework as Catalyst in Diels-Alder Reactions.
• Balcells, David (2016). Challenging TD-DFT in Catalyst Design Aimed at Water Oxidation and Carbon Dioxide Reduction.
• Balcells, David (2016). Off-Cycle Chemistry Optimization in Catalyst Design.
• Thoresen, Eirik Mydske; Amedjkouh, Mohamed; Tilset, Mats; Lillerud, Karl Petter; Øien-Ødegaard, Sigurd & Balcells, David (2016). Novel Ruthenium Functionalized Linkers for Photosensitization of Metal-Organic Frameworks.
• Balcells, David (2015). A joint experimental-theoretical approach to the optimization of the Suzuki-Miyaura reaction.
• Burschowsky, Daniel; Krengel, Ute; Uggerud, Einar & Balcells, David (2015). Quantum chemical modeling of chorismate mutase catalysis.
• Wåhlander, Jakob Karl Kristoffer; Balcells, David; Gundersen, Lise-Lotte & Amedjkouh, Mohamed (2015). Computational Study of Phosphonamides for use in Diels-Alder Reactions.
• Balcells, David (2014). DFT Studies on the Dark Side of Catalysis: Active Species Generation and Catalyst Degradation.
• Balcells, David (2014). DFT Studies on the Dark Side of Catalysis: Active Species Generation and Catalyst Degradation .
• Balcells, David (2014). DFT Studies on the Dark Side of Catalysis: Active Species Generation and Catalyst Degradation .
• Balcells, David (2014). DFT for Modeling, Development and New Concepts.
• Balcells, David (2014). Computational homogeneous catalysis: Structure, reactivity and new concepts .
• Balcells, David (2014). DFT Adventures on Structure, Reactivity, Development and New Concepts .
• Balcells, David (2014). DFT Studies on the Suzuki-Miyaura Reaction. Taking a Walk on the Dark Side of Catalysis .
• Møllendal, Harald; Balcells, David; Eisenstein, Odile & Suissa, Michal Rachel (2014). Conformational analysis and theoretical calculations of morphine and morphinum, in the gas phase and in water: A DFT and MP2 study.
• Skjelstad, Bastian; Balcells, David & Helgaker, Trygve (2020). A Computational Perspective on the Interplay Between Metal Dopant and Support in the Structure and Reactivity of Oxidized Cubanes. Universitetet i Oslo.
• Reimann, Sarah; Fromager, Emmanuel; Gori-Giorgi, Paola & Balcells, David (2018). Treatment of Magnetic Fields in Density-Functional Theory . University of Oslo. ISSN 1501-7710. 2018(2027). Show summary

  Magnetic properties are an important application area in quantum chemistry. However, for the most widely used method in electronic structure calculations, density-functional theory, it is still not understood how to rigorously include the magnetic field into the exchange--correlation functional. This work contributes to and further develops magnetic-field density-functional theory (BDFT), which is an alternative to, but less well-known, than current density-functional theory (CDFT). A major focus is to investigate the importance to introduce a magnetic-field dependence into density functional approximations (DFAs) to improve the computation of magnetic properties. The main conclusion is that the full benefit of a field dependence can only be realized if simultaneously the self-consistent density of present DFAs is improved. The investigations and results of this work provide valuable information both for further theoretical developments of BDFT and for the proper inclusion of magnetic field effects into DFAs, which will allow more accurate results for density-functional calculations involving magnetic fields.

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