P U B L I C A T I O N S
 


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123 Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh)
B. B. Skjelstad, T. Helgaker, S. Maeda, D. Balcells

ACS Catal., 2022, 12, 12326

122 Selective Functionalization of Arene C(sp2)–H Bonds by Gold Catalysis: The Role of Carbene Substituents
J. D. Pizarro, I. L Schmidtke, A. Nova, M. R. Fructos, P. J. Pérez

ACS Catal., 2022, 12, 6851

121 Unmasking the constitution and bonding of the proposed lithium nickelate “Li3NiPh3(solv)3”: Revealing the hidden C6H4 ligand
R. J. Somerville, A. M. Borys, M. Perez-Jimenez, A. Nova, D. Balcells, L. A. Malaspina, S. Grabowsky, E. Carmona, E. Hevia, J. Campos
Chem. Sci., 2022, 13, 5268

120 Synthesis of substituted (N, C) and (N, C, C) Au (III) complexes: the influence of sterics and electronics on cyclometalation reactions
K. T. Hylland, I. L. Schmidtke, D. S. Wragg, A. Nova, M. Tilset
Dalton Trans., 2022, 51, 5082

119 Concerted Cycloaddition Mechanism in the CuAAC Reaction Catalyzed by 1,8-Naphthyridine Dicopper Complexes
J. Héron, D. Balcells

ACS Catal., 2022, 12, 4744

118 Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts
L. Artús Suàrez, D. Balcells, A. Nova

Top. Catal., 202265, 82

117 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., 202265, 312

 


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116 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

115 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

XXX Supramolecular coronation of platinum (II) complexes by macrocycles: Structure, relativistic DFT calculations, and biological effects
Martin Sojka, Jan Chyba, Shib Shankar Paul, Karolina Wawrocka, Katerina Honigova, Ben Joseph R. Cuyacot, Abril C. Castro, Tomáš Vaculovič, Jaromír Marek, Michal Repisky, Michal Masarik, Jan Novotný, Radek Marek

Inorg. Chem., 2021, 60, 17911

114 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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113 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

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

111 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

110 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

109 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

108 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

107 A Highly Asymmetric Gold(III) η3‐Allyl Complex
M. S. M. Holmsen, A. Nova, S. Øien‐Ødegaard, R. H. Heyn, M. Tilset
Angew. Chem., Int. Ed.2020132, 1532

106 Cu-catalyzed N-3-Arylation of Hydantoins Using Diaryliodonium Salts
L. Neerbye Berntsen, A. Nova, D. S. Wragg, A. H. Sandtorv
Org. Lett.202022, 2687

105 Influence of Defects and H2O on the Hydrogenation of CO2 to Methanol over Pt Nanoparticles in UiO-67 Metal–Organic Framework
E. S. Gutterød, S. H. Pulumati, G. Kaur, A. Lazzarini, B. G. Solemsli, A. E. Gunnæs, C. Ahoba-Sam, M. E. Kalyva, J. A. Sannes, S. Svelle, E. Skúlason, A. Nova, U. Olsbye
J. Am. Chem. Soc., 2020, 142,
17105

 


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104 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

103 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

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

101 A Career in Catalysis: Odile Eisenstein
David Balcells, Eric Clot, Stuart A. Macgregor, Feliu Maseras, Lionel Perrin
ACS Catal., 2019, 9, 10375

100 Hydrogenation of CO2 to Methanol by Pt Nanoparticles Encapsulated in UiO-67: Deciphering the Role of the Metal–Organic Framework
E. S. Gutterød, A. Lazzarini, T. Fjermestad, G. Kaur, M. Manzoli, S. Bordiga, S. Svelle, K. P. Lillerud, E. Skúlason, S. Øien-Ødegaard, A. Nova, U. Olsbye

J. Am. Chem. Soc., 2019, 141, 999

99 Highly selective hydrogenation of amides catalysed by a molybdenum pincer complex: scope and mechanism
T. Leischner, L. A. Suarez, A. Spannenberg, K. Junge, A. Nova, M. Beller
Chem. Sci.2019, 10, 10566

 


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98 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

97 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

96 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

95 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

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

93 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

92 Synthesis of a (N, C, C) Au (III) pincer complex via C sp3–H bond activation: increasing catalyst robustness by rational catalyst design
M. S. M. Holmsen, A. Nova, K. Hylland, D. S. Wragg, S. Øien-Ødegaard, R. H. Heyn, M. Tilset
Chem. Commun.2018, 54, 11104

 


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91 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

90 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

89 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

88 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

87 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

86 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

85 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

84 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

83 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

82 A combined experimental/computational study of the mechanism of a palladium-catalyzed Bora-Negishi reaction
J. Campos, A. Nova, E. L. Kolychev, S. Aldridge

Chem. Eur. J., 2017, 23, 12655

81 How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran
R. M. Peltzer, O. Eisenstein, A. Nova, M. Cascella
J. Phys. Chem. B2017, 121, 4226

80 Enantioselective Incorporation of CO2: Status and Potential
J. Vaitla, Y. Guttormsen, J. K. Mannisto, A. Nova, T. Repo, A. Bayer, K. H. Hopmann
ACS Catal., 2017, 7, 7231

 


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79 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

78 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

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

76 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

75 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

74 Insight into Metal-Catalyzed Water Oxidation from a DFT Perspective
David Balcells
Adv. Organomet. Chem., 2016, 65, 115

73 Deciphering Selectivity in Organic Reactions: A Multifaceted Problem
David Balcells, Eric Clot, Odile Eisenstein, Ainara Nova, Lionel Perrin
Acc. Chem. Res., 2016, 49, 1070

 


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72 Understanding the Solution and Solid State Structures of Pd and Pt PSiP Pincer Supported Hydrides
Hee-Won Suh, David BalcellsAlison J. EdwardsLouise M. Guard, Nilay HazariElizabeth A. MaderBrandon Q. Mercado, Michal Repisky
Inorg. Chem., 2015, 54, 11411

71 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

70 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

69 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

68 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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67 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

66 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

65 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

64 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

63 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

62 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

61 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

60 An Unusual Example of Hypervalent Silicon: A Five‐Coordinate Silyl Group Bridging Two Palladium or Nickel Centers through a Nonsymmetrical Four‐Center Two‐Electron Bond
A. Nova, H. W. Suh, T. J. Schmeier, L. M. Guard, O. Eisenstein, N. Hazari, F. Maseras
Angew. Chem., Int. Ed.2014126, 1121

59 Computational studies explain the importance of two different substituents on the chelating bis (amido) ligand for transfer hydrogenation by bifunctional Cp* Rh (III) catalysts
A. Nova, D. J. Taylor, A. J. Blacker, S. B. Duckett, R. N. Perutz, O. Eisenstein
Organometallics2014, 33, 3433

58 A Gold Exchange: A Mechanistic Study of a Reversible, Formal Ethylene Insertion into a Gold (III)–Oxygen Bond
E. Langseth, A. Nova, E. A. Traseth, F. Rise, S. Øien, R. H. Heyn, M. Tilset
J. Am. Chem. Soc., 2014, 136, 10104

 


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57 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

56 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

55 Theoretical Studies on the Reaction Mechanism of Metal-Assisted C-H Activation (Chapter 9.26, p. 695)
David Balcells, Odile Eisenstein
Comprehensive Inorganic Chemistry, Elsevier, 2013

54 Enantioselective Synthesis
A. Nova, F. Maseras
Comprehensive Inorganic Chemistry II: From Elements to Applications

53 Synthesis and Reactions of a Cyclopentadienyl-Amidinate Titanium tert-Butoxyimido Compound
L. R. Groom, A. D. Schwarz, A. Nova, E. Clot, P. Mountford
Organometallics2013, 32, 7520