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

  • 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
  • Artús Suàrez, Lluís; Jayarathne, Upul; Balcells, David; Bernskoetter, Wesley H.; Hazari, Nilay; Jaraiz, Martin & Nova, Ainara (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.
  • 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.
  • 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.
  • 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.
  • 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.
  • Amtawong, Jaruwan; Balcells, David; Wilcoxen, Jarett; Handford, Rex; Biggins, Naomi; Nguyen, Andy I; Britt, David & Tilley, T. Don (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.; Dardir, Amira; Hazari, Nilay; Lant, Hannah M.C.; Mercado, Brandon Q. & Peczak, Ian (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.
  • Artus Suarez, Lluis; Culakova, Zuzana; Balcells, David; Bernskoetter, Wesley H; Eisenstein, Odile; Goldberg, Karen I.; Hazari, Nilay; Tilset, Mats & Nova, Ainara (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
  • 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.
  • Grajeda, Javier; Nova, Ainara; Balcells, David; Bruch, Quinton J.; Wragg, David; Heyn, Richard H.; Miller, Alexander J.M. & Tilset, Mats (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
  • 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
  • Shopov, Dimitar Y; Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Mercado, Brandon Q.; Balcells, David; Brudvig, Gary W. & Crabtree, Robert H. (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
  • 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
  • Beromi, Megan Mohadjer; Nova, Ainara; Balcells, David; Brasacchio, Ann M; Brudvig, Gary W.; Guard, Louise M.; Hazari, Nilay & Vinyard, David J (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
  • 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.; Tilset, Mats & Laurenczy, Gábor (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.
  • 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
  • Sharninghausen, Liam S.; Mercado, Brandon Q; Hoffmann, Christina; Wang, Xiaoping; Campos, Jesus; Crabtree, Robert H. & Balcells, David (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. & Crabtree, Robert H. (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
  • Sinha, Shashi Bhushan; Shopov, Dimitar Y; Sharninghausen, Liam S.; Stein, Christopher J.; Mercado, Brandon Q.; Balcells, David; Pedersen, Thomas Bondo; Reiher, Markus; Brudvig, Gary W. & Crabtree, Robert H. (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
  • 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
  • Vilella-Arribas, Laia; García-Melchor, Max; Balcells, David; Lledos, Agusti; López, José A.; Sancho, Sofía; Villarroya, B. Eva; del Rio, M Pilar; Ciriano, Miguel A. & Tejel, Cristina (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
  • 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
  • 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
  • Charboneau, David J.; Balcells, David; Hazari, Nilay; Lant, Hannah M.C.; Mayer, James M.; Melvin, Patrick R.; Mercado, Brandon Q.; Morris, Wesley D.; Repisky, Michal & Suh, Hee-Won (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
  • Holmsen, Marte Sofie; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd; Tråseth, Eline Aasen; Heyn, Richard H. & Tilset, Mats (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 Vis sammendrag
  • Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Shopov, Dimitar Y; Choi, Bonnie; Mercado, Brandon Q; Roy, Xavier; Balcells, David; Brudvig, Gary W. & Crabtree, Robert H. (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
  • 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
  • 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
  • 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.; Shah, Hemali P. & Tudge, Matthew T. (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
  • 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
  • Suh, Hee-Won; Balcells, David; Edwards, Alison J.; Guard, Louise M.; Hazari, Nilay; Mader, Elizabeth A.; Mercado, Brandon Q. & Repisky, Michal (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
  • Balcells, David & Nova, Ainara (2014). Nickel(I) Monomers and Dimers with Cyclopentadienyl and Indenyl Ligands. Chemistry - A European Journal.  ISSN 0947-6539.  20, s 5327 . doi: 10.1002/chem.201305021
  • 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
  • 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
  • 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 Vis sammendrag
  • 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
  • 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
  • Wu, Jianguo; Nova, Ainara; Balcells, David; Brudvig, Gary W.; Dai, Wei; Guard, Louise M.; Hazari, Nilay; Lin, Po-Heng; Pokhrel, Ravi & Takase, Michael K. (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
  • Conde, Ana; Vilella, Laia; Balcells, David; Diaz-Requejo, M. Mar; Lledos, Agusti & Perez, Pedro J. (2013). Introducing Copper as Catalyst for Oxidative Alkane Dehydrogenation. Journal of the American Chemical Society.  ISSN 0002-7863.  135(10), s 3887- 3896 . doi: 10.1021/ja310866k
  • Langseth, Eirin; Scheuermann, Margaret Louise; Balcells, David; Kaminsky, Werner; Goldberg, Karen I.; Eisenstein, Odile; Heyn, Richard H & Tilset, Mats (2013). Generation and Structural Characterization of a Gold(III) Alkene Complex. Angewandte Chemie International Edition.  ISSN 1433-7851.  52(6), s 1660- 1663 . doi: 10.1002/anie.201209140 Vis sammendrag
  • Balcells, David (2013). Introducing Copper as Catalyst for Oxidative Alkane Dehydrogenation. Journal of the American Chemical Society.  ISSN 0002-7863.  135, s 3887 . doi: 10.1021/ja310866k
  • Balcells, David (2012). Cp* Iridium Catalysts for Selective C-H Oxidation via Direct Oxygen Insertion. A Joint Experimental/Computational Study. ACS Catalysis.  ISSN 2155-5435. . doi: 10.1021/cs2005899
  • Balcells, David (2011). Basic Ancillary Ligands Promote O-O Bond Formation in Iridium-Catalyzed Water Oxidation. A DFT Study. Dalton Transactions.  ISSN 1477-9226. . doi: 10.1039/c1dt10660k
  • Balcells, David (2010). An experimental-theoretical study of the factors that affect the switch between ruthenium-catalyzed dehydrogenative amide formation versus amine alkylation. Organometallics.  ISSN 0276-7333.
  • Balcells, David (2010). C-H bond activation in transition metal species from a computational perspective. Chemical Reviews.  ISSN 0009-2665.
  • Balcells, David (2010). Half-sandwich iridium complexes for homogeneous water-oxidation catalysis. Journal of the American Chemical Society.  ISSN 0002-7863.

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

  • Balcells, David (2020). Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysis.
  • Balcells, David (2020). Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysts.
  • 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.
  • Artús Suàrez, Lluís; Balcells, David & Nova, Ainara (2019). Rational Cocatalyst Design for Amide Hydrogenolysis Based on DFT Calculations.
  • 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
  • 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.
  • 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..
  • Balcells, David (2018). Minimizing Off-Cycle Species in Palladium- and Nickel-Catalyzed Cross-Coupling Reactions.
  • Balcells, David (2018). Minimizing Off-Cycle Species in the Design of New Catalysts for Cross-Coupling Reactions.
  • Balcells, David (2018). Rational Design of Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species.
  • Nova, Ainara; Balcells, David & Melteig, Elina (2018, 01. juni). Nytt «designer-molekyl» kan spare industrien for store beløp. [Internett].  https://titan.uio.no/node/2909.
  • Reimann, Sarah; Fromager, Emmanuel; Gori-Giorgi, Paola & Balcells, David (2018). Treatment of Magnetic Fields in Density-Functional Theory. Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.. 2027. Vis sammendrag
  • Wåhlander, Jakob Karl Kristoffer; Balcells, David; Gundersen, Lise-Lotte & Amedjkouh, Mohamed (2017). A New Phosphonamide-framework as Catalyst in Diels-Alder Reactions.
  • Artus Suarez, Lluis; Nova, Ainara & Balcells, David (2017). Earth-abundant metal catalyst for amide hydrogenation to methanol..
  • Balcells, David (2017). Challenging TD-DFT in Catalyst Design Aimed at Water Splitting and Carbon Dioxide Reduction.
  • Balcells, David (2017). Off-Cycle Strategies in Catalyst Optimization for Cross-Coupling Reactions.
  • 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 (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.
  • Wåhlander, Jakob Karl Kristoffer; Balcells, David; Gundersen, Lise-Lotte & Amedjkouh, Mohamed (2015). Computational Study of Phosphonamides for use in Diels-Alder Reactions.
  • 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; 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.
  • 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 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 Studies on the Suzuki-Miyaura Reaction. Taking a Walk on the Dark Side of Catalysis.
  • Balcells, David (2014). DFT for Modeling, Development and New Concepts.
  • 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.
  • Langseth, Eirin; Scheuermann, Margaret Louise; Balcells, David; Kaminsky, Werner; Goldberg, Karen I.; Eisenstein, Odile; Heyn, Richard H & Tilset, Mats (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; Heyn, Richard H & Tilset, Mats (2013). Generation and structural characterization of a gold(III) alkene complex.
  • Balcells, David (2013). C-H Bond Strengthening and Deactivation in TM Complexes Revealed by First Principle Calculations.
  • Balcells, David (2013). C-H Deactivation in Transition Metal Complexes from First-Principles Calculations.
  • Balcells, David (2013). Discovering new Chemistry Rules with DFT: C-H Deactivation in Transition Metal Complexes.
  • Balcells, David (2013). Does the Metal Protect the Ancillary Ligands? C-H Strengthening and Deactivation in Amine and Phosphine Complexes.
  • Balcells, David (2013). Mechanistic Insight into Copper-Catalyzed sp2 and sp3 C-H Oxidation from a DFT Perspective.
  • Balcells, David (2013). Mimicking Copper Oxidases for Catalytic C-H Oxidation. A Mixed Experimental/Theoretical Approach.
  • Balcells, David (2013). Theoretical Insight into Metal-Catalyzed Water Oxidation.
  • Balcells, David (2013). Using DFT Calculations to Understand, Discover and Advance Chemistry in Homogeneous Catalysis.
  • Balcells, David (2013). Using DFT to Rationalize and Uncover Metal-Catalyzed C-H Oxidation Chemistry.
  • Langseth, Eirin; Scheuermann, Margaret L.; Balcells, David; Kaminsky, Werner; Goldberg, Karen I.; Eisenstein, Odile; Heyn, Richard H & Tilset, Mats (2013). Generation and Structural Characterization of a Gold(III) Alkene Complex. Angewandte Chemie International Edition.  ISSN 1433-7851.  52, s 1660

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Publisert 13. juni 2012 10:59 - Sist endret 20. mai 2021 08:49