David Balcells

Principal Investigator, Senior Researcher
Bilde av David Balcells
English version of this page
Rom V228
Brukernavn
Besøksadresse Hylleraas Centre Department of Chemistry

More information

On my own research website

Hylleraas Centre

 

Emneord: chemistry, catalysis, computational and theoretical chemistry, machine learning

Publikasjoner

  • 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), s. 4744–4753. doi: 10.1021/acscatal.2c00723.
  • 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, s. 82–95. doi: 10.1007/s11244-021-01542-w. Fulltekst i vitenarkiv
  • 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), s. 12108–12119. doi: 10.1021/jacs.1c04069.
  • Nicolay, Amelie; Héron, Julie; Shin, Chungkeun; Kuramarohit, Serene; Ziegler, Micah & Balcells Badia, David [Vis alle 7 forfattere av denne artikkelen] (2021). Unsymmetrical Naphthyridine-Based Dicopper(I) Complexes: Synthesis, Stability and Carbon-Hydrogen Bond Activations. Organometallics. ISSN 0276-7333. 40(12), s. 1866–1873. doi: 10.1021/acs.organomet.1c00188.
  • Dardir, Amira; Casademont-Reig, Irene; Balcells Badia, David; Ellefsen, Jonathan; Espinosa, Matthew & Hazari, Nilay [Vis alle 7 forfattere av denne artikkelen] (2021). Synthesis of Triarylmethanes via Palladium-Catalyzed Suzuki-Miyaura Reactions of Diarylmethyl Esters. Organometallics. ISSN 0276-7333. 40(14), s. 2332–2344. doi: 10.1021/acs.organomet.1c00085.
  • Chen, Shusen; Nielson, Taylor; Zalit, Elayna; Skjelstad, Bastian Bjerkem; Borough, Braden & Hirschi, William J. [Vis alle 9 forfattere av denne artikkelen] (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), s. 6135–6146. doi: 10.1021/acs.jcim.0c01041. Fulltekst i vitenarkiv
  • 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), s. 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), s. 17509–17518. doi: 10.1021/acs.inorgchem.0c02753. Fulltekst i vitenarkiv
  • 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), s. 3249–3258. doi: 10.1002/ejic.202000529. Fulltekst i vitenarkiv
  • 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), s. 4584–4601. doi: 10.1039/d0sc00445f. Fulltekst i vitenarkiv
  • Artús Suàrez, Lluís; Jayarathne, Upul; Balcells, David; Bernskoetter, Wesley H.; Hazari, Nilay & Jaraiz, Martin [Vis alle 7 forfattere av denne artikkelen] (2020). Rational selection of co-catalysts for the deaminative hydrogenation of amides. Chemical Science. ISSN 2041-6520. 11(8), s. 2225–2230. doi: 10.1039/c9sc03812d. Fulltekst i vitenarkiv
  • Amtawong, Jaruwan; Balcells, David; Wilcoxen, Jarett; Handford, Rex; Biggins, Naomi & Nguyen, Andy I [Vis alle 8 forfattere av denne artikkelen] (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), s. 19859–19869. doi: 10.1021/jacs.9b10320.
  • Barth, Emily; Davis, Ryan; Beromi, Megan Mohadjer; Walden, Andrew; Balcells, David & Brudvig, Gary W. [Vis alle 11 forfattere av denne artikkelen] (2019). Bis(dialkylphosphino)ferrocene-Ligated Nickel(II) Precatalysts for Suzuki-Miyaura Reactions of Aryl Carbonates. Organometallics. ISSN 0276-7333. 38(17), s. 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), s. 442–450. doi: 10.1002/ejoc.201800844. Fulltekst i vitenarkiv
  • 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), s. 9030–9033. doi: 10.1021/jacs.8b04065.
  • Artus Suarez, Lluis; Culakova, Zuzana; Balcells, David; Bernskoetter, Wesley H; Eisenstein, Odile & Goldberg, Karen I. [Vis alle 9 forfattere av denne artikkelen] (2018). The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides. ACS Catalysis. ISSN 2155-5435. 8(9), s. 8751–8762. doi: 10.1021/acscatal.8b02184.
  • Grajeda, Javier; Nova, Ainara; Balcells, David; Bruch, Quinton J.; Wragg, David & Heyn, Richard H. [Vis alle 8 forfattere av denne artikkelen] (2018). Synthesis and characterization of stable gold(III) PNP pincer complexes. European Journal of Inorganic Chemistry (EurJIC). ISSN 1434-1948. 2018(26), s. 3113–3117. doi: 10.1002/ejic.201800019.
  • Shopov, Dimitar Y; Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Mercado, Brandon Q.; Balcells, David & Brudvig, Gary W. [Vis alle 7 forfattere av denne artikkelen] (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), s. 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), s. 3499–3515. doi: 10.1021/acscatal.8b00230. Fulltekst i vitenarkiv
  • 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), s. 2589–2601. doi: 10.1039/c7dt03935b.
  • Vilella-Arribas, Laia; García-Melchor, Max; Balcells, David; Lledos, Agusti; López, José A. & Sancho, Sofía [Vis alle 10 forfattere av denne artikkelen] (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), s. 5232–5243. doi: 10.1002/chem.201605959.
  • Sharninghausen, Liam S.; Mercado, Brandon Q; Hoffmann, Christina; Wang, Xiaoping; Campos, Jesus & Crabtree, Robert H. [Vis alle 7 forfattere av denne artikkelen] (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, s. 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. [Vis alle 7 forfattere av denne artikkelen] (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), s. 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), s. 8373–8383. doi: 10.1039/c7sc02898a.
  • Sinha, Shashi Bhushan; Shopov, Dimitar Y; Sharninghausen, Liam S.; Stein, Christopher J.; Mercado, Brandon Q. & Balcells, David [Vis alle 10 forfattere av denne artikkelen] (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), s. 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), s. 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), s. 789–797. doi: 10.1002/2211-5463.12224. Fulltekst i vitenarkiv
  • Holmsen, Marte Sofie; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd & Heyn, Richard H. [Vis alle 8 forfattere av denne artikkelen] (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), s. 5023–5034. doi: 10.1021/acscatal.7b01364. Fulltekst i vitenarkiv
  • Beromi, Megan Mohadjer; Nova, Ainara; Balcells, David; Brasacchio, Ann M; Brudvig, Gary W. & Guard, Louise M. [Vis alle 8 forfattere av denne artikkelen] (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), s. 922–936. doi: 10.1021/jacs.6b11412.
  • Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Shopov, Dimitar Y; Choi, Bonnie; Mercado, Brandon Q & Roy, Xavier [Vis alle 9 forfattere av denne artikkelen] (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), s. 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. [Vis alle 10 forfattere av denne artikkelen] (2016). Dinitrogen-facilitated reversible formation of a Si-H bond in a pincer-supported Ni complex. Organometallics. ISSN 0276-7333. 35(18), s. 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), s. 5651–5665. doi: 10.1021/acscatal.6b01320.
  • Holmsen, Marte Sofie; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd & Tråseth, Eline Aasen [Vis alle 8 forfattere av denne artikkelen] (2016). Small-molecule activation at Au(III): metallacycle construction from ethylene, water and acetonitrile. Dalton Transactions. ISSN 1477-9226. 45(37), s. 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), s. 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), s. 5504–5513. doi: 10.1039/c5dt05014f.
  • Suh, Hee-Won; Balcells, David; Edwards, Alison J.; Guard, Louise M.; Hazari, Nilay & Mader, Elizabeth A. [Vis alle 8 forfattere av denne artikkelen] (2015). Understanding the Solution and Solid-State Structures of Pd and Pt PSiP Pincer-Supported Hydrides. Inorganic Chemistry. ISSN 0020-1669. 54(23), s. 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), s. 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), s. 5596–5606. doi: 10.1021/acscatal.5b01291.
  • Melvin, Patrick R.; Nova, Ainara; Balcells, David; Dai, Wei; Hazari, Nilay & Hruszkewycz, Damian P. [Vis alle 8 forfattere av denne artikkelen] (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), s. 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), s. 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), s. 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), s. 4417–4424. doi: 10.1021/om500625c.
  • Wu, Jianguo; Nova, Ainara; Balcells, David; Brudvig, Gary W.; Dai, Wei & Guard, Louise M. [Vis alle 10 forfattere av denne artikkelen] (2014). Nickel(I) monomers and dimers with cyclopentadienyl and indenyl ligands. Chemistry - A European Journal. ISSN 0947-6539. 20(18), s. 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), s. 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), s. 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), s. 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), s. 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.

Se alle arbeider i Cristin

  • Balcells, David (2013). Theoretical Studies on the Reaction Mechanism of Metal-Assisted C-H Activation (Chapter 9.26, p. 695). Elsevier. ISBN 9780080965291. 1034 s.

Se alle arbeider i Cristin

  • 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), s. 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. [Internett]. 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 [Vis alle 8 forfattere av denne artikkelen] (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 [Vis alle 8 forfattere av denne artikkelen] (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.
  • Balcells, David (2013). Mechanistic Insight into Copper-Catalyzed sp2 and sp3 C-H Oxidation from a DFT Perspective.
  • Balcells, David (2013). C-H Deactivation in Transition Metal Complexes from First-Principles Calculations.
  • Balcells, David (2013). C-H Bond Strengthening and Deactivation in TM Complexes Revealed by First Principle Calculations.
  • Balcells, David (2013). Mimicking Copper Oxidases for Catalytic C-H Oxidation. A Mixed Experimental/Theoretical Approach.
  • Langseth, Eirin; Scheuermann, Margaret L.; Balcells, David; Kaminsky, Werner; Goldberg, Karen I. & Eisenstein, Odile [Vis alle 8 forfattere av denne artikkelen] (2013). Generation and Structural Characterization of a Gold(III) Alkene Complex. Angewandte Chemie International Edition. ISSN 1433-7851. 52.
  • 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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Publisert 13. juni 2012 10:59 - Sist endret 23. jan. 2022 22:26