David Balcells - Dissemin

All papers authored by David Balcells

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2020 Abril C. Castro

, David Balcells

, Michal Repisky

, Trygve Helgaker, Michele Cascella

First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

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2018 Javier Grajeda

, Ainara Nova

, David Balcells

, Quinton J. Bruch

, David S. Wragg

, Richard H. Heyn

, Alexander J. M. Miller

, Mats Tilset

Synthesis and Characterization of Stable Gold(III) PNP Pincer Complexes

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2017 Liam S. Sharninghausen, Brandon Q. Mercado, Christina Hoffmann, Xiaoping Wang, Jesus Campos, Robert H. Crabtree, David Balcells

The neutron diffraction structure of [Ir4(IMe)8H10]2+ polyhydride cluster: Testing the computational hydride positional assignments

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Liam S. Sharninghausen

, Shashi Bhushan Sinha

, Dimitar Y. Shopov, Brandon Q. Mercado, David Balcells

, Gary W. Brudvig, Robert H. Crabtree

Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O-Donor Organic Ligand

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Marte Sofie Martinsen Holmsen, Ainara Nova

, David Balcells

, Eirin Langseth, Sigurd Øien-Ødegaard, Richard H. Heyn, Mats Tilset

, Gábor Laurenczy

trans-Mutation at Gold(III): A Mechanistic Study of a Catalytic Acetylene Functionalization via a Double Insertion Pathway

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Shashi Bhushan Sinha

, Dimitar Y. Shopov, Liam S. Sharninghausen

, Christopher J. Stein, Brandon Q. Mercado, David Balcells

, Thomas Bondo Pedersen, Markus Reiher

, Gary W. Brudvig

, Robert H. Crabtree

Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes

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Daniel Burschowsky

, Ute Krengel

, Einar Uggerud, David Balcells

Quantum chemical modeling of the reaction path of chorismate mutase based on the experimental substrate/product complex

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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

Frontispiece: Rhodium Complexes Promoting C−O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species

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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

Rhodium Complexes Promoting C−O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species

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Megan Mohadjer Beromi, Ainara Nova

, David Balcells

, Ann M. Brasacchio, Gary W. Brudvig

, Louise M. Guard, Nilay Hazari

, David J. Vinyard

Mechanistic Study of an Improved Ni Precatalyst for Suzuki–Miyaura Reactions of Aryl Sulfamates: Understanding the Role of Ni(I) Species

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2016 Liam S. Sharninghausen

, Shashi Bhushan Sinha, Dimitar Y. Shopov, Bonnie Choi, Brandon Q. Mercado, Xavier Roy, David Balcells

, Gary W. Brudvig, Robert H. Crabtree

High Oxidation State Iridium Mono-μ-oxo Dimers Related to Water Oxidation Catalysis

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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

Dinitrogen-Facilitated Reversible Formation of a Si–H Bond in a Pincer-Supported Ni Complex

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Alexandra E. Strom, David Balcells

, John F. Hartwig

Synthetic and Computational Studies on the Rhodium-Catalyzed Hydroamination of Aminoalkenes

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David Balcells

, Eric Clot, Odile Eisenstein, Ainara Nova

, Lionel Perrin

Deciphering Selectivity in Organic Reactions: A Multifaceted Problem

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Marte Sofie Martinsen Holmsen, Ainara Nova

, David Balcells

, Eirin Langseth, Sigurd Øien-Ødegaard, Eline Aasen Tråseth, Richard H. Heyn, Mats Tilset

Small-molecule activation at Au(iii): metallacycle construction from ethylene, water, and acetonitrile

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David Balcells

, Odile Eisenstein, Mats Tilset, Ainara Nova

Coordination and insertion of alkenes and alkynes in AuIII complexes: nature of the intermediates from a computational perspective

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2015 Patrick R. Melvin, David Balcells

, Nilay Hazari, Ainara Nova

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)

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Patrick R. Melvin, Ainara Nova

, David Balcells

, Wei Dai, Nilay Hazari, Damian P. Hruszkewycz, Hemali P. Shah, Matthew T. Tudge

Design of a Versatile and Improved Precatalyst Scaffold for Palladium-Catalyzed Cross-Coupling: (η3-1-tBu-indenyl)2(μ-Cl)2Pd2

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Liam S. Sharninghausen

, Brandon Q. Mercado, Robert H. Crabtree, David Balcells

, Jesús Campos

Gel-assisted Crystallization of [Ir4(IMe)7(CO)H10]2+ and [Ir4(IMe)8H9]3+ clusters derived from Catalytic Glycerol Dehydrogenation

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All papers authored by David Balcells