tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes

Por Balcells, David, Skjelstad, Bastian Bjerkem
Publicado no J Chem Inf Model (2020)

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

Por Burschowsky, Daniel, Krengel, Ute, Uggerud, Einar, Balcells, David
Publicado no FEBS Open Bio (2017)

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

Por Strom, Alexandra E., Balcells, David, Hartwig, John F.
Publicado no ACS Catal (2016)

DFT Investigation of Suzuki–Miyaura Reactions with Aryl Sulfamates Using a Dialkylbiarylphosphine-Ligated Palladium Catalyst

Por Melvin, Patrick R., Nova, Ainara, Balcells, David, Hazari, Nilay, Tilset, Mats
Publicado no Organometallics (2017)

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

Por Castro, Abril C., Balcells, David, Repisky, Michal, Helgaker, Trygve, Cascella, Michele
Publicado no Inorg Chem (2020)

Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex

Por Friederich, Pascal, dos Passos Gomes, Gabriel, De Bin, Riccardo, Aspuru-Guzik, Alán, Balcells, David
Publicado no Chem Sci (2020)

A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies

Por Vilella, Laia, Conde, Ana, Balcells, David, Díaz-Requejo, M. Mar, Lledós, Agustí, Pérez, Pedro J.
Publicado no Chem Sci (2017)

Molecular Recognition in Mn-Catalyzed C-H Oxidation. Reaction Mechanism and Origin of Selectivity from a DFT Perspective

Por Balcells, David, Moles, Pamela, Blakemore, James, Raynaud, Christophe, Brudvig, Gary W., Crabtree, Robert H., Eisenstein, Odile
Publicado em 2009

Rational selection of co-catalysts for the deaminative hydrogenation of amides

Por Artús Suàrez, Lluís, Jayarathne, Upul, Balcells, David, Bernskoetter, Wesley H., Hazari, Nilay, Jaraiz, Martín, Nova, Ainara
Publicado no Chem Sci (2020)

Highly Active and Robust Cp* Iridium Complexes for Catalytic Water Oxidation

Por Hull, Jonathan F., Balcells, David, Blakemore, James D., Incarvito, Christopher D., Eisenstein, Odile, Brudvig, Gary W., Crabtree, Robert H.
Publicado em 2009

Manganese Catalysts for C–H activation: An Experimental/Theoretical Study Identifies the Stereoelectronic Factor that Controls the Switch between Hydroxylation and Desaturation Pat...

Por Hull, Jonathan F., Balcells, David, Sauer, Effiette L. O., Raynaud, Christophe, Brudvig, Gary W., Crabtree, Robert H., Eisenstein, Odile
Publicado em 2010

Isolation and Study of Ruthenium–Cobalt Oxo Cubanes Bearing a High-Valent, Terminal Ru(V)–Oxo with Significant Oxyl Radical Character

Por Amtawong, Jaruwan, Balcells, David, Wilcoxen, Jarett, Handford, Rex C., Biggins, Naomi, Nguyen, Andy I., Britt, R. David, Tilley, T. Don
Publicado no J Am Chem Soc (2019)

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

Por Beromi, Megan Mohadjer, Nova, Ainara, Balcells, David, Brasacchio, Ann M., Brudvig, Gary W., Guard, Louise M., Hazari, Nilay, Vinyard, David J.
Publicado no J Am Chem Soc (2017)

Bis(dialkylphosphino)ferrocene-Ligated Nickel(II) Precatalysts for Suzuki–Miyaura Reactions of Aryl Carbonates

Por Barth, Emily L., Davis, Ryan M., Beromi, Megan Mohadjer, Walden, Andrew G., Balcells, David, Brudvig, Gary W., Dardir, Amira H., Hazari, Nilay, Lant, Hannah M. C., Mercado, Brandon Q., Peczak, Ian L.
Publicado no Organometallics (2019)