David Balcells

Research Professor
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Room V228
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Visiting address Hylleraas Centre Department of Chemistry

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Hylleraas Centre

Tags: Chemistry

Publications

  • 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.
  • 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.
  • 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.
  • 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.
  • Manas, Michael G.; Sharninghausen, Liam S.; Balcells, David & Crabtree, Robert H. (2014). Experimental and computational studies of borohydride catalyzed hydrosilylation of a variety of C=O and C=N functionalities including esters, amides and heteroarenes. New Journal of Chemistry. ISSN 1144-0546. 38(4), p. 1694–1700. doi: 10.1039/c3nj01485a.
  • Møllendal, Harald; Balcells, David; Eisenstein, Odile; Syversen, Linda & Suissa, Michal Rachel (2014). Conformational Complexity of Morphine and Morphinum in the Gas Phase and in Water. A DFT and MP2 Study. RSC Advances. ISSN 2046-2069. 4(47), p. 24729–24735. doi: 10.1039/c4ra02992e.
  • Nova, Ainara & Balcells, David (2014). Does the metal protect the ancillary ligands? C-H strengthening and deactivation in amines and phosphines upon metal-binding. Chemical Communications. ISSN 1359-7345. 50(5), p. 614–616. doi: 10.1039/c3cc47686c.
  • Balcells, David (2013). Introducing Copper as Catalyst for Oxidative Alkane Dehydrogenation. Journal of the American Chemical Society. ISSN 0002-7863. 135. doi: 10.1021/ja310866k.

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  • 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.
  • Wåhlander, Jakob Karl Kristoffer; Amedjkouh, Mohamed; Balcells, David & Gundersen, Lise-Lotte (2014). Synthesis directed towards asmarine fragments and development of Lewis acid Diels-Alder catalysts.
  • Wåhlander, Jakob Karl Kristoffer; Amedjkouh, Mohamed; Balcells, David & Gundersen, Lise-Lotte (2014). Synthesis of Asmarine Fragments and Development of Lewis Acid Diels-Alder Catalysts.
  • Langseth, Eirin; Scheuermann, Margaret Louise; Balcells, David; Kaminsky, Werner; Goldberg, Karen I. & Eisenstein, Odile [Show all 8 contributors for this article] (2013). Cyclometalated Gold(III) Complexes and a Gold(III) Alkene Complex.
  • Langseth, Eirin; Scheuermann, Margaret Louise; Balcells, David; Kaminsky, Werner; Goldberg, Karen I. & Eisenstein, Odile [Show all 8 contributors for this article] (2013). Generation and structural characterization of a gold(III) alkene complex.
  • Balcells, David (2013). Theoretical Insight into Metal-Catalyzed Water Oxidation.
  • Balcells, David (2013). Discovering new Chemistry Rules with DFT: C-H Deactivation in Transition Metal Complexes.
  • Balcells, David (2013). Using DFT Calculations to Understand, Discover and Advance Chemistry in Homogeneous Catalysis.
  • Balcells, David (2013). Does the Metal Protect the Ancillary Ligands? C-H Strengthening and Deactivation in Amine and Phosphine Complexes.
  • Balcells, David (2013). Using DFT to Rationalize and Uncover Metal-Catalyzed C-H Oxidation Chemistry.
  • 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. Kjemisk Institutt, 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).

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Published June 13, 2012 11:32 AM - Last modified Oct. 16, 2022 10:53 AM