2 0 2 4

153 Directional Multiobjective Optimization of Metal Complexes at the Billion-System Scale
H. Kneiding, A. Nova, D. Balcells
Nat. Comput. Sci., 2024, 26, ASAP

152 Solvent-base mismatch enables the deconstruction of epoxy polymers and bisphenol A recovery
H. Sun, A. Ahrens, G. M. Ferreira Batista, B. S. Donslund, A. Ravn, E. V. Schwibinger, A. Nova, T. Skrydstrup
Green Chem., 2024, 26, 815

151 Mechanistic Insights in the Catalytic Hydrogenation of CO2 over Pt Nanoparticles in UiO-67 Metal–Organic Frameworks
S. H. Pulumati, D. K. Sannes, C. R. Jabbour, L. D. B. Mandemaker, B. M. Weckhuysen, U. Olsbye, A. Nova, E. Skúlason
ACS Catal., 2024, 14, 382

2 0 2 3

150 A Hydride Migration Mechanism for the Mo‐Catalyzed Z‐2‐Selective Isomerization of Terminal Alkenes
S. E. Jenny, J. M. Serviano, A. Nova, G. E. Dobereiner
ChemCatChem, 2023, 15, e20230105

149 Cyclometalated (N, C) Au (III) Complexes: The Impact of Trans Effects on Their Synthesis, Structure, and Reactivity
M. S. M. Holmsen, A. Nova, M. Tilset
Acc. Chem. Res., 2023, 56, 3654

148 Bulky, Electron-Rich, Renewable: Analogues of Beller's Phosphine for Cross-Couplings
D. van der Westhuizen, A. Castro, N. Hazari, A. Gevorgyan
Catal. Sci. Technol., 2023, 13, 6733

147 A Mechanistic Study of the Cu-catalyzed N-arylation of Hydantoin with Aryl(TMP)iodonium Salts
L. N. Berntsen, A. Nova
ChemCatChem, 2023, 15, e202301057

146 Deep Graph Learning for Molecules and Materials
H. Kneiding, D. Balcells
Nordic Machine Intelligence, 2023, 3, 8

145 Quantification of Linker Defects in UiO-Type Metal–Organic Frameworks
D. K. Sannes, S. Øien-Ødegaard, E. Aunan, A. Nova, U. Olsbye
Chem. Mater., 2023, 35, 3793

144 Tracking Lattice Distortion Induced by Defects and Framework Tin in Beta Zeotypes
Y. Bai, E. Taarning, M. Luthra, L. F. Lundegaard, A. Katerinopoulou, H. Falsig, A. Nova, J. S. Martinez-Espin
J. Phys. Chem. C, 2023, 127, 19278

143 Morphological Plasticity of LiCl Clusters Interacting with Grignard Reagent in Tetrahydrofuran
M. de Giovanetti, S. H. H. Eliasson, A. C. Castro, O. Eisenstein, M. Cascella
J. Am. Chem. Soc., 2023, 145, 16305

142 AABBA: Atom–Atom Bond–Bond Bond–Atom Graph Kernel for Machine Learning on Molecules and Materials
L. Morán-González, J. E. Betten, H. Kneiding, D. Balcells
ChemRxiv, 2023, preprint

141 Important Role of NH-Carbazole in Aryl Amination Reactions Catalyzed by 2-Aminobiphenyl Palladacycles
R. J. Rama, C. Maya, F. Molina, A. Nova, M. C. Nicasio

ACS Catal., 2023, 13, 3934

140 Solid State 19-F NMR Chemical Shift in Square-Planar Nickel–Fluoride Complexes Linked by Halogen Bonds
A. C. Castro, M. Cascella, R. N. Perutz, C. Raynaud, O. Eisenstein

Inorg. Chem., 2023, 62, 4835

139 Deep Learning Metal Complex Properties with Natural Quantum Graphs
H. Kneiding, R. Lukin, L. Lang, S. Reine, T. B. Pedersen, R. de Bin, D. Balcells

Digital Discovery, 2023, 2, 618

138 Exploring the Parameters Controlling Product Selectivity in Electrochemical CO2 Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes
W. Hong, M. Luthra, J. B. Jakobsen, M. R. Madsen, A. C. Castro, H. C. D. Hammershøj, S. U. Pedersen, D. Balcells, T. Skrydstrup, K. Daasbjerg, A. Nova

ACS Catal., 2023, 13, 3109

2 0 2 2

137 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


136 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

135 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

134 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

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

ACS Catal., 2022, 12, 4744

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

Top. Catal., 202265, 82

131 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


2 0 2 1

130 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

129 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

128 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

127 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


2 0 2 0

126 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

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

124 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

123 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

122 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

121 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

120 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

119 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

118 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,

117 Computational NMR Spectra of o‐Benzyne and Stable Guests and Their Hemicarceplexes
A. C. Castro, A. Romero‐Rivera, S. Osuna, K. N. Houk, M. Swart

Chem. Eur. J., 2020, 26, 2626

116 Neutral Hexacoordinate Tin (IV) Halide Complexes with 4, 4'‐Dimethy‐2, 2'‐bipyridine
F. Gómez‐Alcocer, A. C. Castro, J. O. C. Jimenez‐Halla, N. Saldaña‐Piña, M. V. Basavanag, J. E. Báez-García, J. Bonilla-Cruz, J. A. López, G. González-García

ZAAC, 2020, 646, 1274

115 Recent Advances in Computational NMR Spectrum Prediction (Chapter 2, p. 41)
A. C. Castro, M. Swart

Computational techniques for analytical chemistry and bioanalysis, RSC, 2020


2 0 1 9

114 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

113 Spontaneous trans‐Selective Transfer Hydrogenation of Apolar B=B Double Bonds
Merle Arrowsmith, Michael Dömling, Uwe Schmidt, Luis Werner, Abril C Castro, J Oscar C Jiménez-Halla, Jonas Müssig, Dominic Prieschl, Holger Braunschweig
Angew. Chem., Int. Ed.201958, 9782

112 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

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

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

109 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

108 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

107 Four-component relativistic 31 P NMR calculations for trans-platinum (II) complexes: Importance of the solvent and dynamics in spectral simulations
A. C. Castro, H. Fliegl, M. Cascella, T. Helgaker, M. Repisky, S. Komorovsky, M. A. Medrano, A. G. Quiroga, M. Swart
Dalton Trans., 2019, 48, 8076


2 0 1 8

106 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

105 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

104 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

103 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

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

101 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

100 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


2 0 1 7

99 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

98 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

97 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

96 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

95 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

94 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

93 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

92 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

91 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

90 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

89 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

88 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

87 The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs
A. C. Castro, M. Swart, C. F. Guerra

PCCP, 2017, 19, 13496

2 0 1 6

86 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

85 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

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

83 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

82 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

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

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

79 Structure and bonding of IrB12−: converting a rigid boron B12 platelet to a Wankel motor
L. Liu,  D. Moreno, E. Osorio, A. C. Castro, S. Pan, P. K. Chattaraj, T. Heine, G. Merino
RSC Adv., 2016, 6, 27177


2 0 1 5

78 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

77 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

76 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

75 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

74 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


2 0 1 4

73 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

72 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

71 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

70 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

69 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

68 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

67 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

66 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

65 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

64 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

63 Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zn(II) Complexes
P Chakraborty, J Adhikary, S Samanta, D Escudero, AC Castro, M Swart, S. Ghosh, A. Bauzá, A. Frontera, E. Zangrando, D. Das

Cryst. Growth Des., 2014, 14, 4111

62 Exploring the Potential Energy Surface of E2P4 Clusters (E=Group 13 Element): The Quest for Inverse Carbon‐Free Sandwiches
Abril C Castro, Edison Osorio, José Luis Cabellos, Erick Cerpa, Eduard Matito, Miquel Solà, Marcel Swart, Gabriel Merino
Chem. Eur. J.201420, 4583


2 0 1 3

61 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

60 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

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

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

57 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