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Computational Organometallic Catalysis: Where We Are, Where We Are Going

European journal of inorganic chemistry, 2021-07, Vol.2021 (26), p.2547-2555

Lledós, Agustí

2021

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Anti-Markovnikov Intermolecular Hydroamination of Alkenes and Alkynes: A Mechanistic View

Chemical reviews, 2023-08, Vol.123 (15), p.9139-9203

2023

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Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-02, Vol.122 (5), p.1392-1399

2018

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Coordinatively Unsaturated T‑Shaped Platinum(II) Complexes Stabilized by Small N‑Heterocyclic Carbene Ligands. Synthesis and Cyclometalation

Organometallics, 2014-07, Vol.33 (14), p.3746-3756

2014

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First-Principles Molecular Dynamics Studies of Organometallic Complexes and Homogeneous Catalytic Processes

Accounts of chemical research, 2016-06, Vol.49 (6), p.1271-1278

2016

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Direct Asymmetric Hydrogenation of N‑Methyl and N‑Alkyl Imines with an Ir(III)H Catalyst

Journal of the American Chemical Society, 2018-12, Vol.140 (49), p.16967-16970

2018

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Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

Accounts of chemical research, 2013-11, Vol.46 (11), p.2626-2634

2013

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Beyond Continuum Solvent Models in Computational Homogeneous Catalysis

Topics in catalysis, 2022-02, Vol.65 (1-4), p.118-140

2022

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Counteranion-Dependent Reaction Pathways in the Protonation of Cationic Ruthenium–Vinylidene Complexes

Organometallics, 2014-05, Vol.33 (10), p.2549-2560

2014

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Acid Activation in Phenyliodine Dicarboxylates: Direct Observation, Structures, and Implications

Journal of the American Chemical Society, 2016-10, Vol.138 (39), p.12747-12750

2016

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Breaking C–F Bonds via Nucleophilic Attack of Coordinated Ligands: Transformations from C–F to C–X Bonds (X= H, N, O, S)

Organometallics, 2012-02, Vol.31 (4), p.1245-1256

2012

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Origin of the Anti-Markovnikov Hydroamination of Alkenes Catalyzed by L–Au(I) Complexes: Coordination Mode Determines Regioselectivity

ACS catalysis, 2019-02, Vol.9 (2), p.848-858

2019

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P-Stereogenic threonine derived Ir–P,N complexes. Reversible cyclometallation and asymmetric hydrogenation reactions

Tetrahedron, 2023-10, Vol.146, p.133647, Article 133647

2023

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NH-Heterocyclic Aryliodonium Salts and their Selective Conversion into N1-Aryl-5-iodoimidazoles

Angewandte Chemie (International ed.), 2016-06, Vol.55 (25), p.7152-7156

International ed. in English, 2016

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Computational Analysis on the Pd-Catalyzed C–N Coupling of Ammonia with Aryl Bromides Using a Chelate Phosphine Ligand

Journal of organic chemistry, 2021-03, Vol.86 (5), p.4007-4017

2021

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Comparative Mechanistic Study on the [Au(NHC)]+‑Catalyzed Hydration of Alkynes, Alkenes, and Allenes

Organometallics, 2020-10, Vol.39 (19), p.3469-3479

2020

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Dithienylethene-Based Photoswitchable Phosphines for the Palladium-Catalyzed Stille Coupling Reaction

Inorganic chemistry, 2024-04, Vol.63 (17), p.7652-7664

2024

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Understanding the Use of Phosphine-(EWO) Ligands in Negishi Cross-Coupling: Experimental and Density Functional Theory Mechanistic Study

Organometallics, 2021-07, Vol.40 (14), p.2272-2282

2021

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Bonding rearrangements in organometallic reactions: from orbitals to curly arrows

Dalton transactions : an international journal of inorganic chemistry, 2019, Vol.48 (42), p.1574-15752

2019

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Iridium-Catalyzed Isomerization of N‑Sulfonyl Aziridines to Allyl Amines

Organic letters, 2018-09, Vol.20 (18), p.5747-5751

2018

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The use of localised orbitals for the bonding and mechanistic analysis of organometallic compounds

Dalton transactions : an international journal of inorganic chemistry, 2014-08, Vol.43 (29), p.11145-11151

2014

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Palladium-Catalyzed Ortho C–H Arylation of Unprotected Anilines: Chemo- and Regioselectivity Enabled by the Cooperating Ligand [2,2′-Bipyridin]-6(1H)‑one

ACS catalysis, 2022-12, Vol.12 (23), p.14527-14532

2022

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Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations

Inorganic chemistry, 2017-11, Vol.56 (21), p.12938-12951

2017

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Molecular Modeling for Artificial Metalloenzyme Design and Optimization

Accounts of chemical research, 2020-04, Vol.53 (4), p.896-905

2020

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The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate

ChemCatChem, 2014-11, Vol.6 (11), p.3132-3138

2014

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Computational Organometallic Catalysis: Where We Are, Where We Are Going

Anti-Markovnikov Intermolecular Hydroamination of Alkenes and Alkynes: A Mechanistic View

Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches

Coordinatively Unsaturated T‑Shaped Platinum(II) Complexes Stabilized by Small N‑Heterocyclic Carbene Ligands. Synthesis and Cyclometalation

First-Principles Molecular Dynamics Studies of Organometallic Complexes and Homogeneous Catalytic Processes

Direct Asymmetric Hydrogenation of N‑Methyl and N‑Alkyl Imines with an Ir(III)H Catalyst

Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

Beyond Continuum Solvent Models in Computational Homogeneous Catalysis

Counteranion-Dependent Reaction Pathways in the Protonation of Cationic Ruthenium–Vinylidene Complexes

Acid Activation in Phenyliodine Dicarboxylates: Direct Observation, Structures, and Implications

Breaking C–F Bonds via Nucleophilic Attack of Coordinated Ligands: Transformations from C–F to C–X Bonds (X= H, N, O, S)

Origin of the Anti-Markovnikov Hydroamination of Alkenes Catalyzed by L–Au(I) Complexes: Coordination Mode Determines Regioselectivity

P-Stereogenic threonine derived Ir–P,N complexes. Reversible cyclometallation and asymmetric hydrogenation reactions

NH-Heterocyclic Aryliodonium Salts and their Selective Conversion into N1-Aryl-5-iodoimidazoles

Computational Analysis on the Pd-Catalyzed C–N Coupling of Ammonia with Aryl Bromides Using a Chelate Phosphine Ligand

Comparative Mechanistic Study on the [Au(NHC)]+‑Catalyzed Hydration of Alkynes, Alkenes, and Allenes

Dithienylethene-Based Photoswitchable Phosphines for the Palladium-Catalyzed Stille Coupling Reaction

Understanding the Use of Phosphine-(EWO) Ligands in Negishi Cross-Coupling: Experimental and Density Functional Theory Mechanistic Study

Bonding rearrangements in organometallic reactions: from orbitals to curly arrows

Iridium-Catalyzed Isomerization of N‑Sulfonyl Aziridines to Allyl Amines

The use of localised orbitals for the bonding and mechanistic analysis of organometallic compounds

Palladium-Catalyzed Ortho C–H Arylation of Unprotected Anilines: Chemo- and Regioselectivity Enabled by the Cooperating Ligand [2,2′-Bipyridin]-6(1H)‑one

Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations

Molecular Modeling for Artificial Metalloenzyme Design and Optimization

The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate

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