Publications (62) Publications de ANDRES GARCIA ALGARRA

2024

  1. Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration

    Inorganic chemistry, Vol. 63, Núm. 2, pp. 1000-1009

2023

  1. Efficient (Z)-selective semihydrogenation of alkynes catalyzed by air-stable imidazolyl amino molybdenum cluster sulfides

    Inorganic Chemistry Frontiers, Vol. 10, Núm. 6, pp. 1786-1794

  2. Fe(ii) complexes of pyridine-substituted thiosemicarbazone ligands as catalysts for oxidations with hydrogen peroxide

    Dalton Transactions, Vol. 52, Núm. 40, pp. 14606-14612

2022

  1. Base-Free Catalytic Hydrogen Production from Formic Acid Mediated by a Cubane-Type Mo3S4Cluster Hydride

    Inorganic Chemistry, Vol. 61, Núm. 42, pp. 16730-16739

2021

  1. Activation of Dichloromethane by a Bis-NHC Cp*Ru Complex: Formation of a Pentamethyl(chloromethyl)cyclopentadiene Ligand

    Organometallics, Vol. 40, Núm. 15, pp. 2405-2408

  2. Bifunctional W/NH Cuboidal Aminophosphino W3S4 Cluster Hydrides: The Puzzling Behaviour behind the Hydridic-Protonic Interplay

    European Journal of Inorganic Chemistry, Vol. 2021, Núm. 42, pp. 4377-4382

  3. Catalytic Hydrogenation of Azobenzene in the Presence of a Cuboidal Mo3S4Cluster via an Uncommon Sulfur-Based H2Activation Mechanism

    ACS Catalysis, Vol. 11, Núm. 2, pp. 608-614

2020

  1. Benchmarking of DFT methods using experimental free energies and volumes of activation for the cycloaddition of alkynes to cuboidal Mo3S4 clusters

    International Journal of Quantum Chemistry, Vol. 120, Núm. 19

  2. Computational studies of the solid-state molecular organometallic (SMOM) chemistry of Rh σ-alkane complexes

    Structure and Bonding (Springer Science and Business Media Deutschland GmbH), pp. 183-228

  3. The Mechanism of the Intramolecular Hydrocarbyl Metathesis within a Planar Triruthenium Cluster: Combining Core Flexibility with Hydride Mobility

    Chemistry - A European Journal, Vol. 26, Núm. 61, pp. 13880-13889

2019

  1. Proton-assisted air oxidation mechanisms of iron(ii) bis-thiosemicarbazone complexes at physiological pH: a kinetico-mechanistic study

    Dalton Transactions, Vol. 48, Núm. 44, pp. 16578-16587

2018

  1. Coordination Chemistry of Cu2+ Complexes of Small N-Alkylated Tetra-azacyclophanes with SOD Activity

    Inorganic Chemistry, Vol. 57, Núm. 17, pp. 10961-10973

  2. Cuboidal Mo3S4 Clusters as a Platform for Exploring Catalysis: A Three-Center Sulfur Mechanism for Alkyne Semihydrogenation

    ACS Catalysis, Vol. 8, Núm. 8, pp. 7346-7350

  3. Mixed Explicit-Implicit Solvation Approach for Modeling of Alkane Complexation in Water-Soluble Self-Assembled Capsules

    Journal of the American Chemical Society, Vol. 140, Núm. 39, pp. 12527-12537

2017

  1. Computational Insights Into the Reactivity at the Sulfur Atoms of M3S4 (M = Mo, W) Clusters: The Mechanism of [3 + 2] Cycloaddition With Alkynes

    Advances in Inorganic Chemistry (Academic Press Inc.), pp. 311-342

  2. Computational Insights on the Mechanism of H2 Activation at Ir2S2(PPh3)4: A Combination of Multiple Reaction Pathways Involving Facile H Migration Processes

    Inorganic Chemistry, Vol. 56, Núm. 1, pp. 186-196

  3. Computational insights into the S3 transfer reaction: A special case of double group transfer reaction featuring bicyclically delocalized aromatic transition state geometries

    Journal of Computational Chemistry, Vol. 38, Núm. 22, pp. 1966-1973

  4. Kinetic Analysis and Mechanism of the Hydrolytic Degradation of Squaramides and Squaramic Acids

    Journal of Organic Chemistry, Vol. 82, Núm. 4, pp. 2160-2170

  5. Mechanistic Elucidation of Zirconium-Catalyzed Direct Amidation

    Journal of the American Chemical Society, Vol. 139, Núm. 6, pp. 2286-2295

  6. Studies on the Reactivity of the [W3S4Br3(edpp)3]+ [edpp = (2-aminoethyl)diphenylphosphine] Cluster Cation towards Bases: The Active Role of the Amino Group

    European Journal of Inorganic Chemistry, Vol. 2017, Núm. 43, pp. 5006-5014