David Balcells
David Balcells
Research Professor, University of Oslo
Verified email at - Homepage
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C H Bond Activation in Transition Metal Species from a Computational Perspective
D Balcells, E Clot, O Eisenstein
Chemical reviews 110 (2), 749-823, 2010
Highly active and robust Cp* iridium complexes for catalytic water oxidation
JF Hull, D Balcells, JD Blakemore, CD Incarvito, O Eisenstein, ...
Journal of the American Chemical Society 131 (25), 8730-8731, 2009
Half-sandwich iridium complexes for homogeneous water-oxidation catalysis
JD Blakemore, ND Schley, D Balcells, JF Hull, GW Olack, CD Incarvito, ...
Journal of the American Chemical Society 132 (45), 16017-16029, 2010
Mechanism of homogeneous iridium-catalyzed alkylation of amines with alcohols from a DFT study
D Balcells, A Nova, E Clot, D Gnanamgari, RH Crabtree, O Eisenstein
Organometallics 27 (11), 2529-2535, 2008
Mechanistic study of an improved ni precatalyst for Suzuki–Miyaura reactions of aryl sulfamates: understanding the role of Ni (I) species
M Mohadjer Beromi, A Nova, D Balcells, AM Brasacchio, GW Brudvig, ...
Journal of the American Chemical Society 139 (2), 922-936, 2017
Design of a Versatile and Improved Precatalyst Scaffold for Palladium-Catalyzed Cross-Coupling: (η3-1-tBu-indenyl)2(μ-Cl)2Pd2
PR Melvin, A Nova, D Balcells, W Dai, N Hazari, DP Hruszkewycz, ...
ACS Catalysis 5 (6), 3680-3688, 2015
Insight into the efficiency of cinnamyl-supported precatalysts for the Suzuki–Miyaura reaction: observation of Pd (I) dimers with bridging allyl ligands during catalysis
DP Hruszkewycz, D Balcells, LM Guard, N Hazari, M Tilset
Journal of the American Chemical Society 136 (20), 7300-7316, 2014
An Experimental− Theoretical Study of the Factors That Affect the Switch between Ruthenium-Catalyzed Dehydrogenative Amide Formation versus Amine Alkylation
A Nova, D Balcells, ND Schley, GE Dobereiner, RH Crabtree, ...
Organometallics 29 (23), 6548-6558, 2010
Computational approaches to asymmetric synthesis
D Balcells, F Maseras
New Journal of Chemistry 31 (3), 333-343, 2007
Manganese catalysts for C− H activation: an experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and …
JF Hull, D Balcells, ELO Sauer, C Raynaud, GW Brudvig, RH Crabtree, ...
Journal of the American Chemical Society 132 (22), 7605-7616, 2010
Cp* iridium precatalysts for selective C–H oxidation via direct oxygen insertion: A joint experimental/computational study
M Zhou, D Balcells, AR Parent, RH Crabtree, O Eisenstein
Acs Catalysis 2 (2), 208-218, 2012
A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH, O2−) from a DFT Study
D Balcells, C Raynaud, RH Crabtree, O Eisenstein
Inorganic chemistry 47 (21), 10090-10099, 2008
Introducing copper as catalyst for oxidative alkane dehydrogenation
A Conde, L Vilella, D Balcells, MM Díaz-Requejo, A Lledós, PJ Pérez
Journal of the American Chemical Society 135 (10), 3887-3896, 2013
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 …
PR Melvin, D Balcells, N Hazari, A Nova
ACS Catalysis 5 (9), 5596-5606, 2015
Computational rationalization of the dependence of the enantioselectivity on the nature of the catalyst in the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide
D Balcells, F Maseras, G Ujaque
Journal of the American Chemical Society 127 (10), 3624-3634, 2005
Designing Pd and Ni catalysts for cross-coupling reactions by minimizing off-cycle species
D Balcells, A Nova
ACS Catalysis 8 (4), 3499-3515, 2018
Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex
P Friederich, G dos Passos Gomes, R De Bin, A Aspuru-Guzik, D Balcells
Chemical science 11 (18), 4584-4601, 2020
Nickel (I) monomers and dimers with cyclopentadienyl and indenyl ligands
J Wu, A Nova, D Balcells, GW Brudvig, W Dai, LM Guard, N Hazari, ...
Chemistry–A European Journal 20 (18), 5327-5337, 2014
Generation and structural characterization of a gold (III) alkene complex
E Langseth, ML Scheuermann, D Balcells, W Kaminsky, KI Goldberg, ...
Angewandte Chemie 125 (6), 1704-1707, 2013
Density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide
D Balcells, F Maseras, A Lledós
The Journal of Organic Chemistry 68 (11), 4265-4274, 2003
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