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List of works by David Balcells

A Dinuclear Iridium(V,V) Oxo-Bridged Complex Characterized Using a Bulk Electrolysis Technique for Crystallizing Highly Oxidizing Compounds.

scientific article published on 10 April 2018

A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)]+(X = H2O, OH−, O2−) from a DFT Study

article

A carbene-rich but carbonyl-poor [Ir6 (IMe)8 (CO)2 H14 ](2+) polyhydride cluster as a deactivation product from catalytic glycerol dehydrogenation

scientific article published on 22 September 2014

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

scientific article published on 5 October 2017

An Experimental−Theoretical Study of the Factors That Affect the Switch between Ruthenium-Catalyzed Dehydrogenative Amide Formation versus Amine Alkylation

article

An oscillating C22? unit inside a copper rectangleElectronic supplementary information (ESI) available: NMR spectra and computational details. See http://www.rsc.org/suppdata/cc/b3/b301842c/

scientific article published on 01 June 2003

Atom economic synthesis of amides via transition metal catalyzed rearrangement of oxaziridines

article

Base-catalyzed inversion of chiral sulfur centers. A computational study

scientific article published on 01 June 2004

Basic ancillary ligands promote O-O bond formation in iridium-catalyzed water oxidation: a DFT study

scientific article published on 14 September 2011

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

scientific article published on 26 August 2019

C-H bond activation in transition metal species from a computational perspective

scientific article published on February 2010

C-H oxidation by hydroxo manganese(v) porphyrins: a DFT study

scientific article published on 17 February 2009

Computational rationalization of the dependence of the enantioselectivity on the nature of the catalyst in the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide

scientific article

Concerted Proton-Electron Transfer Reactivity at a Multimetallic Co4O4 Cubane Cluster

scientific article published on 30 September 2020

Conformational complexity of morphine and morphinum in the gas phase and in water. A DFT and MP2 study

scholarly article in RSC Advances, vol. 4 no. 47, 2014

Coordination and insertion of alkenes and alkynes in Au(III) complexes: nature of the intermediates from a computational perspective

scientific article published on 24 February 2016

Cp* Iridium Precatalysts for Selective C–H Oxidation via Direct Oxygen Insertion: A Joint Experimental/Computational Study

article

Deciphering Selectivity in Organic Reactions: A Multifaceted Problem.

scientific article published on 6 May 2016

Density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide.

scientific article published in May 2003

Does the metal protect the ancillary ligands? C-H strengthening and deactivation in amines and phosphines upon metal-binding

scientific article published on 26 November 2013

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

scientific article published on 23 November 2020

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

Gel-assisted crystallization of [Ir4(IMe)7(CO)H10](2+) and [Ir4(IMe)8H9](3+) clusters derived from catalytic glycerol dehydrogenation

scientific article published on 05 October 2015

Generation and Structural Characterization of a Gold(III) Alkene Complex

Half-Sandwich Iridium Complexes for Homogeneous Water-Oxidation Catalysis

article

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

scientific article published on December 2016

Highly active and robust Cp* iridium complexes for catalytic water oxidation

scientific article published on July 2009

Influence of a “Dangling” Co(II) Ion Bound to a [MnCo3O4] Oxo Cubane

scientific article published on 16 July 2018

Insight into the efficiency of cinnamyl-supported precatalysts for the Suzuki-Miyaura reaction: observation of Pd(I) dimers with bridging allyl ligands during catalysis

scientific article published on 13 May 2014

Introducing copper as catalyst for oxidative alkane dehydrogenation.

scientific article published on 4 March 2013

Isolation and Study of Ruthenium-Cobalt Oxo Cubanes Bearing a High-Valent, Terminal RuV-Oxo with Significant Oxyl Radical Character

scientific article published on 05 December 2019

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

scientific article published on 07 April 2020

Manganese catalysts for C-H activation: an experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and desaturation pathways

scientific article

Mechanism of Homogeneous Iridium-Catalyzed Alkylation of Amines with Alcohols from a DFT Study

article

Mechanism of the Base-Assisted Displacement of Chloride by Alcohol in Sulfinyl Derivatives

scientific article published on 01 August 2006

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

scientific article published on 23 December 2016

Molecular recognition in Mn-catalyzed C-H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective

scientific article published on 17 June 2009

Nickel(I) monomers and dimers with cyclopentadienyl and indenyl ligands

scientific article published on 24 March 2014

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

scientific article published on 2 May 2017

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

scientific article published on 24 June 2017

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

scientific article published on 28 January 2017

Self-Consistency versus “Best-Fit” Approaches in Understanding the Structure of Metal Nitrosyl Complexes

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

scientific article published on 10 June 2016

Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes

scientific article published on 01 January 2003

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

scientific article published on 16 August 2017

The rebound mechanism in catalytic C-H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species

scientific article published in February 2008

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

scientific article published on 09 November 2020

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