A  R  T  I  C  L  E  S

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77 - Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C-H Activation Transition States
Shusen Chen, Taylor Nielson, Elayna Zalit, Bastian B. Skjelstad, Braden Borough, William J. Hirschi, Spencer Yu, David Balcells,* Daniel H. Ess*
Top. Catal., 2021accepted

76 - C−H Activation by RuCo3O4 Oxo Cubanes: Effects of Oxyl Radical Character and Metal-Metal Cooperativity
Jaruwan Amtawong, Bastian B. Skjelstad, Rex Handford, Benjamin Suslick, David Balcells,* T. Don Tilley*
J. Am. Chem. Soc., 2021143, 12108

75 - Unsymmetrical Naphthyridine-Based Dicopper(I) Complexes: Synthesis, Stability and Carbon-Hydrogen Bond Activations
Amélie Nicolay, Julie Héron, Chungkeun Shin, Serene Kuramarohit, Micah S. Ziegler, David Balcells,* T. Don Tilley*
Organometallics, 202140, 1866

74 - Synthesis of Triarylmethanes via Palladium-Catalyzed Suzuki-Miyaura Reactions of Diarylmethyl Esters
Amira H. Dardir, Irene Casademont-Reig, David Balcells,* Jonathan D. Ellefsen, Matthew R. Espinosa, Nilay Hazari,* Nicholas E. Smith
Organometallics, 202140, 2332

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73 - First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics
Abril C. Castro,* David Balcells,* Michal Repisky, Trygve Helgaker, Michele Cascella
Inorg. Chem., 2020, 59, 17509

72 - The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes
David Balcells,* Bastian B. Skjelstad
J. Chem. Inf. Model., 2020, 60, 6135

71 - Concerted Proton-Electron Transfer Reactivity at a Multimetallic Co4O4 Cubane Cluster
Jaruwan Amtawong, Bastian B. Skjelstad, David Balcells,* T. Don Tilley*
Inorg. Chem., 2020, 59, 15553

70 - Synthesis, Characterization, and Reactivity of Cyclometalated Gold(III) Dihalide Complexes in Aqua Regia
Volodymyr A. Levchenko, Ainara Nova, Sigurd Øien‐Ødegaard, David Balcells, Mats Tilset*
Eur. J. Inorg. Chem., 2020, 3249

69 - Machine Learning Dihydrogen Activation in the Chemical Space Surrounding Vaska's Complex
Pascal Friederich, Gabriel dos Passos Gomes, Riccardo de Bin, Alán Aspuru-Guzik,* David Balcells*
Chem. Sci., 2020, 11, 4584

68 - Rational Selection of Co-Catalysts for the Deaminative Hydrogenation of Amides
Lluís Artús Suàrez, Upul Jarayathne, David Balcells, Wesley H. Bernskoetter*, Nilay Hazari, Martín Jaraiz, Ainara Nova*
Chem. Sci., 2020, 11, 2225

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67 - Isolation and Study of Ruthenium-Cobalt Oxo Cubanes Bearing a High-Valent, Terminal Ru(V)-Oxo with Significant Oxyl Radical Character 
Jaruwan Amtawong, David Balcells, Jarett Wilcoxen, Rex C. Handford, Naomi Biggins, R. David Britt, T. Don Tilley*
J. Am. Chem. Soc., 2019, 141, 19859

66 - Bis(dialkylphosphino)ferrocene-Ligated Nickel(II) Precatalysts for Suzuki-Miyaura Reactions of Aryl Carbonates 
Emily L. Barth, Ryan M. Davis, Megan M. Beromi, Andrew G. Walden, David Balcells, Gary W. Brudvig, Amira H. Dardir, Nilay Hazari*, Hannah M. C. Lant, Brandon Q. Mercado, Ian L. Peczak
Organometallics, 2019, 38, 3377

65 - A DFT Perspective on Diels-Alder Organocatalysts Based on Substituted Phosphoramides 
Jakob Wåhlander, Mohamed Amedjkouh*, David Balcells*
Eur. J. Org. Chem., 2019, 442

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64 - The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides 
Lluís Artús Suàrez, Zuzana Culakova, David Balcells, Wesley H. Bernskoetter*, Odile Eisenstein, Karen I. Goldberg, Nilay Hazari, Mats Tilset, Ainara Nova*
ACS Catal., 2018, 8, 8751

63 - Influence of a "Dangling" Co(II) Ion Bound to a [MnCo3O4] Oxo Cubane 
Andy I. Nguyen, Lucy E. Darago, David Balcells, T. Don Tilley*
J. Am. Chem. Soc., 2018, 140, 9030

62 -  A Dinuclear Ir(V,V) Oxo-Bridged Complex Characterized Using a Bulk Electrolysis Technique for Crystallizing Highly Oxidizing Compounds 
Dimitar Y. Shopov, Liam S. Sharninghausen, Shashi B. Sinha, , Brandon Q. Mercado, David Balcells*, Gary W. Brudvig*, Robert H. Crabtree*
Inorg. Chem., 2018, 57, 5684

61 -  Synthesis and Characterization of Stable Gold(III) PNP Pincer Complexes 
Javier Grajeda, Ainara Nova, David Balcells, Quinton J. Bruch, David S. Wragg, Richard H. Heyn, Alexander J. M. Miller*, Mats Tilset*
Eur. J. Inorg. Chem., 2018, 3113

60 - Designing Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species 
David Balcells*, Ainara Nova*
ACS Catal., 2018, 8, 3499

59 - Cyclometalated Ruthenium Complexes with Carboxylated Ligands from a Combined Experimental/Computational Perspective 
Eirik M. Thoresen, David Balcells*, Sigurd Øien-Ødegaard, Knut T. Hylland, Mats Tilset, Mohamed Amedjkouh*
Dalton Trans., 2018, 47, 2589

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58 - A Competing, Dual Mechanism for the Catalytic Direct Benzene Hydroxylation from Combined Experimental-DFT Studies 
Laia Vilella, Ana Conde, David Balcells*, M. Mar Díaz-Requejo, Agustí Lledós*, Pedro J. Pérez
Chem. Sci., 2017, 8, 8373

57 - DFT Investigation of Suzuki-Miyaura Reactions with Aryl Sulfamates Using a Dialkylbiaryl Phosphine-Ligated Palladium Catalyst 
Patrick R. Melvin, Ainara Nova*, David Balcells, Nilay Hazari*, Mats Tilset
Organometallics, 2017, 36, 3664

56 - Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O-Donor Organic Ligand 
Liam S. Sharninghausen, Shashi B. Sinha, Dimitar Y. Shopov, Brandon Q. Mercado, David Balcells*, Gary W. Brudvig*, Robert H. Crabtree*
Angew. Chem., Int. Ed., 2017, 56, 13047

55 - Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes 
Shashi B. Sinha, Dimitar Y. Shopov, Liam S. Sharninghausen, Christopher J. Stein, Brandon Q. Mercado, David Balcells*, Thomas B. Pedersen, Markus Reiher*, Gary W. Brudvig*, Robert H. Crabtree*
J. Am. Chem. Soc., 2017, 139, 9672

54 - trans-Mutation at Gold(III): A Mechanistic Study of a Catalytic Acetylene Functionalization via a Double Insertion Pathway 
Marte S. M. Holmsen, Ainara Nova*, David Balcells, Eirin Langseth, Sigurd Øien-Ødegaard, Richard H. Heyn, Mats Tilset*, Gábor Laurenczy 
ACS Catal., 2017, 7, 5023

53 - The Neutron Diffraction Structure of [Ir4(IMe)8H10]2+ Polyhydride Cluster: Testing the Computational Hydride Positional Assignments 
Liam S. Sharninghausen, Brandon Q. Mercado, Christina Hoffmann, Xiaoping Wang, Jesus Campos,* Robert H. Crabtree,* David Balcells*
J. Organomet. Chem., 2017, 17

52 - Quantum Chemical Modeling of the Reaction Path of Chorismate Mutase on the Experimental Substrate/Product Complex 
Daniel Burschowsky,* Ute Krengel, Einar Uggerud, David Balcells*
FEBS Open Bio, 2017, 7, 789

51 - Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species 
Laia Vilella-Arribas, Max García-Melchor, David Balcells, Agustí Lledós,* José A. López, Sofía Sancho, B. Eva Villarroya, M. Pilar del Río, Miguel A. Ciriano, Cristina Tejel*
Chem. Eur. J., 2017, 23, 5232

50 - Mechanistic Study of an Improved Ni Precatalyst for Suzuki-Miyaura Reactions of Aryl Sulfamates: Understanding the Role of Ni(I) Species 
Megan M. Beromi, Ainara Nova, David Balcells,* Ann M. Brasacchio, Gary W. Brudvig, Louise M. Guard, Nilay Hazari,* David J. Vinyard
J. Am. Chem. Soc., 2017, 139, 922

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49 - High Oxidation State Ir-Mono-Bridging-Oxo Dimers Related to Water Oxidation Catalysis 

Liam S. Sharninghausen, Shashi B. Sinha, Dimitar Y. Shopov, Bonnie Choi, Brandon Q. Mercado, Xavier Roy, David Balcells,* Gary W. Brudvig,* Robert H. Crabtree*
J. Am. Chem. Soc., 2016, 138, 15917

48 - Dinitrogen Facilitated Reversible Formation of a Si-H Bond in a Pincer Supported Ni Complex
David J. Charboneau, David Balcells,* Nilay Hazari,* Hannah M. C. Lant, James M. Mayer, Patrick R. Melvin, Brandon Q. Mercado, Wesley D. Morris, Michal Repisky, Hee-Won Suh
Organometallics, 2016, 35, 3154

47 - Synthetic and Computational Studies on the Rhodium-Catalyzed Hydroamination of Aminoalkenes
Alexandra E. Strom, David Balcells, John F. Hartwig*
ACS Catal., 2016, 6, 5651

46 - Small-Molecule Activation at Au(III): Metallacycle Construction from Ethylene, Water, and Acetonitrile
Marte S. M. Holmsen, Ainara Nova, David Balcells, Eirin Langseth, Sigurd Øien-Ødegaard, Eline Aasen Tråseth, Richard H. Heyn, Mats Tilset*
Dalton Trans., 2016, 45, 14719

45 - Coordination and Insertion of Alkenes and Alkynes in Au(III) Complexes: Nature of the Intermediates from a Computational Perspective
David Balcells, Odile Eisenstein, Mats Tilset,* Ainara Nova*
Dalton Trans., 2016, 45, 5504


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44 - Understanding the Solution and Solid State Structures of Pd and Pt PSiP Pincer Supported Hydrides
Hee-Won Suh, David Balcells,* Alison J. Edwards,* Louise M. Guard, Nilay Hazari,* Elizabeth A. Mader,* Brandon Q. Mercado, Michal Repisky
Inorg. Chem., 2015, 54, 11411

43 - Gel-assisted Crystallization of [Ir4(IMe)7(CO)H10]2+ and [Ir4(IMe)8H9]3+ clusters derived from Catalytic Glycerol Dehydrogenation
Liam Sharninghausen, Brandon Mercado, Robert H. Crabtree, David Balcells,* Jesus Campos*
Dalton Trans., 2015, 44, 18403

42 - 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)
Patrick R. Melvin, David Balcells, Nilay Hazari,* and Ainara Nova*
ACS Catal., 2015, 5, 5596

41 - Design of a Versatile and Improved Precatalyst Scaffold for Palladium-Catalyzed Cross-Coupling
Patrick Melvin, Ainara Nova,* David Balcells, W. Dai, Nilay Hazari,* Damian Hruszkewycz, H. Shah, Matthew Tudge
ACS Catal., 2015, 5, 3680

40 - 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
Damian P. Hruszkewycz, Louise M. Guard, David Balcells,* Nicola Feldman, Nilay Hazari,* and Mats Tilset
Organometallics, 2015, 34, 381

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39 - A Carbene-Rich But Carbonyl-Poor [Ir6(IMe)8(CO)2(H)14]2+ Polyhydride Cluster as a Deactivation Product From Catalytic Glycerol Dehydrogenation
Jesús Campos,* Liam S. Sharninghausen, Robert H. Crabtree* and David Balcells*
Angew. Chem., Int. Ed., 2014, 126, 13022

38 - Distortional Effects of Noncovalent Interactions in the Crystal Lattice of a Cp*Ir(III) Acylhydroxamic Acid Complex: An Experimental-Computational Joint Study
Jeffrey Chen, Jesús Campos, Brandon Q. Mercado, Robert H. Crabtree, David Balcells*
Organometallics, 2014, 33, 4417

37 - Conformational Complexity of Morphine and Morphinum in the Gas Phase and in Water. a DFT and MP2 Study
Harald Møllendal,* David Balcells, Odile Eisenstein, Linda Syversen, Michel Rachel Suissa*
RSC Adv., 2014, 4, 24729

36 - Insight into the Efficiency of Cinnamyl Supported Precatalysts for the Suzuki-Miyaura Reaction: Observation of Pd(I) Dimers with Bridging Allyl Ligands During Catalysis
Damian Hruszkewycz, David Balcells,* Louise Guard, Nilay Hazari,* Mats Tilset
J. Am. Chem. Soc., 2014, 136, 7300

35 - Nickel(I) Monomers and Dimers with Cyclopentadienyl and Indenyl Ligands
Jianguo Wu, Ainara Nova,* David Balcells, Gary W. Brudvig, Wei Dai, Louise M. Guard, Nilay Hazari,* Po-Heng Lin, Ravi Pokhrel, Michael K. Takase
Chem. Eur. J., 2014, 20, 5327

34 -Experimental and computational studies of borohydride catalyzed hydrosilylation of a variety
of C=O and C=N functionalities including esters, amides and heteroarenes

Michael G. Manas, Liam S. Sharninghausen, David Balcells*, Robert H. Crabtree*
New J. Chem., 2014, 38, 1694

33 - Does the Metal Protect the Ancillary Ligands? C-H Strengthening and Deactivation in Amines and Phosphines upon Metal-Binding
Ainara Nova, David Balcells*
Chem. Commun., 2014, 50, 614

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32 - Introducing Copper as Catalyst for Oxidative Alkane Dehydrogenation
Ana Conde, Laia Vilella, David Balcells*, M. Mar Díaz-Requejo*, Agustí Lledós*, Pedro J. Pérez*
J. Am. Chem. Soc., 2013, 135, 3887

31 - Generation and Structural Characterization of a Gold(III) Alkene Complex
Eirin Langseth, Margaret L. Scheuermann, David Balcells, Werner Kaminsky, Karen I. Goldberg, Odile Eisenstein, Richard H. Heyn, Mats Tilset*
Angew. Chem., Int. Ed., 2013, 52, 1660

After / Before Computational Catalysis Group in Oslo 

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30 - Cp* Iridium Catalysts for Selective C-H Oxidation via Direct Oxygen Insertion. A Joint Experimental/Computational Study
Meng Zhou, David Balcells*, Robert H. Crabtree*, Odile Eisenstein*
ACS Catal., 2012, 2, 208

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29 - Basic Ancillary Ligands Promote O-O Bond Formation in Iridium-Catalyzed Water Oxidation. A DFT Study
Laia Vilella, Pietro Vidossich, David Balcells*, Agustí Lledós
Dalton Trans., 2011, 40, 11241

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28 - An experimental-theoretical study of the factors that affect the switch between ruthenium-catalyzed dehydrogenative amide formation versus amine alkylation
Ainara Nova, David Balcells, Nathan D. Schley, Graham E. Dobereiner, Robert H. Crabtree*, Odile Eisenstein* Organometallics 2010, 29, 6548

27 - Half-sandwich iridium complexes for homogeneous water-oxidation catalysis
James D. Blakemore, Nathan D. Schley, David Balcells, Jonathan F. Hull, Gerard W. Olack, Christopher D. Incarvito, Odile Eisenstein*, Gary W. Brudvig, Robert H. Crabtree*
J. Am. Chem. Soc., 2010, 132, 16017

26 - Manganese catalysts for C-H activation: An experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and desaturation pathways
Jonathan F. Hull, David Balcells, Effiette L. O. Sauer, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree*, Odile Eisenstein*
J. Am. Chem. Soc., 2010, 132, 7605

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25 - Molecular recognition in Mn-catalyzed C-H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective
David Balcells, Pamela Moles, James D. Blakemore, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree, Odile Eisenstein*
Dalton Trans., 2009, 5989

24 - Highly active and robust Cp* iridium complexes for catalytic water oxidation
Jonathan F. Hull, David Balcells, James D. Blakemore, Christopher D. Incarvito, Odile Eisenstein*, Gary W. Brudvig, Robert H. Crabtree*
J. Am. Chem. Soc., 2009, 131, 8730

23 - C-H Oxidation by hydroxo manganese(V) porphyrins: a DFT study
David Balcells, Christophe Raynaud, Robert H. Crabtree, Odile Eisenstein*
Chem. Commun., 2009, 1772

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22 - A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH-, O2-) from a DFT study
David Balcells, Christophe Raynaud, Robert H. Crabtree, Odile Eisenstein*
Inorg. Chem., 2008, 47, 10090

21 - Mechanism of homogeneous iridium-catalyzed alkylation of amines with alcohols from a DFT study
David Balcells, Ainara Nova, Eric Clot, Dinakar Gnanamgari, Robert H. Crabtree*, Odile Eisenstein*
Organometallics, 2008, 27, 2529

20 - The rebound mechanism in catalytic C-H oxidation by MnO(tpp)(Cl) from DFT studies: electronic nature of the active species
David Balcells, Christophe Raynaud, Robert H. Crabtree, Odile Eisenstein*
Chem. Commun., 2008, 744

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19 - Atom economic synthesis of amides via transition metal catalyzed rearrangement of oxaziridines
Chin Hin Leung, Adelina M. Voutchkova, Robert H. Crabtree*, David Balcells, Odile Eisenstein*
Green Chem., 2007, 9, 976

18 - How does the achiral base decide the stereochemical outcome in the dynamic kinetic resolution of sulfinyl chlorides? A Computational Study
David Balcells, Gregori Ujaque, Inmaculada Fernandez, Noureddine Khiar, Feliu Maseras*
Adv. Synth. Catal., 2007, 349, 2103

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17 - Mechanism of the base-assisted displacement of chloride by alcohol in sulfinyl derivatives
David Balcells, Gregori Ujaque, Inmaculada Fernandez, Noureddine Khiar, Feliu Maseras*
J. Org. Chem., 2006, 71, 6388

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16 - Computational Rationalization of the Dependence of the Enantioselectivity on the Nature of the Catalyst in the Vanadium-Catalyzed Oxidation of Sulfides by Hydrogen Peroxide
David Balcells, Feliu Maseras*, Gregori Ujaque
J. Am. Chem. Soc., 2005, 127, 3624

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15 - Self-Consistency versus 'Best-Fit' Approaches in Understanding the Structure of Metal Nitrosyl Complexes
David Balcells, Jorge J. Carbó, Feliu Maseras*, Odile Eisenstein*
Organometallics, 2004, 23, 6008

14 - Base-Catalyzed Inversion of Chiral Sulfur Centers. A Computational Study
David Balcells, Feliu Maseras*, Noureddine Khiar
Org. Lett., 2004, 6, 2197

13 - Cyclization by a Double Intramolecular Heck Reaction. A DFT Study
David Balcells, Feliu Maseras, Brian A. Keay, Tom Ziegler*
Organometallics, 2004, 23, 2784

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12 - Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes
David Balcells, Galí Drudis-Solé, Maria Besora, Nicole Dölker, Gregori Ujaque, Feliu Maseras*, Agustí Lledós
Faraday Discuss., 2003, 124, 429

11 - A density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide
David Balcells, Feliu Maseras*, Agustí Lledós
J. Org. Chem., 2003, 68, 4265

10 - An oscillating C22- unit inside a copper rectangle
Wing-Yin Lo, Chi-Ho Lam, Wendy Kit-Mai Fung, Hong-Zhe Sun, Vivian Wing-Wah Yam*, David Balcells, Feliu Maseras*, Odile Eisenstein
Chem. Commun., 2003, 1260