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The Wacker Process: Inner- or Outer-Sphere Nucleophilic Addition? New Insights from Ab Initio Molecular Dynamics

Chemistry : a European journal, 2010-08, Vol.16 (29), p.8738-8747

2010

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Hydrogen Transfer to Ketones Catalyzed by Shvo's Ruthenium Hydride Complex: A Mechanistic Insight

Organometallics, 2007-08, Vol.26 (17), p.4135-4144

2007

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Ruthenium-Catalyzed Oxidative Coupling of Primary Amines with Internal Alkynes through CH Bond Activation: Scope and Mechanistic Studies

Chemistry : a European journal, 2015-06, Vol.21 (23), p.8626

2015

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Computing the arrows of chemical reactions

ChemTexts (Cham), 2017-12, Vol.3 (4), p.1-4, Article 17

2017

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Cobalt-Catalyzed Vinylation of Aromatic Halides Using β‑Halostyrene: Experimental and DFT Studies

Journal of organic chemistry, 2012-06, Vol.77 (11), p.5056-5062

2012

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Transition Metal Polyhydrides: From Qualitative Ideas to Reliable Computational Studies

Chemical reviews, 2000-02, Vol.100 (2), p.601-636

2000

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Assessing protein-ligand docking for the binding of organometallic compounds to proteins

Journal of computational chemistry, 2014-01, Vol.35 (3), p.192-198

2014

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

Chemistry : a European journal, 2017-04, Vol.23 (22), p.5232-5243

2017

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New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Microsolvation Effects and Base Selectivity in Cisplatin-DNA Interactions

Chemphyschem, 2016-12, Vol.17 (23), p.3932-3947

2016

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Mechanism of Formation of Silver N-Heterocyclic Carbenes Using Silver Oxide: A Theoretical Study

Organometallics, 2007-12, Vol.26 (25), p.6170-6183

2007

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GARLEEK: Adding an extra flavor to ONIOM

Journal of computational chemistry, 2019-01, Vol.40 (2), p.381-386

2019

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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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Silver(I)-Catalyzed Addition of Phenols to Alkyne Cobalt Cluster Stabilized Carbocations

Chemistry : a European journal, 2016-06, Vol.22 (26), p.9015-9023

2016

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Directionality of Dihydrogen Bonds: The Role of Transition Metal Atoms

Chemphyschem, 2012-08, Vol.13 (11), p.2677-2687

2012

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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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Coordination and Rupture of Methyl C(sp3)−H Bonds in Osmium−Polyhydride Complexes with δ Agostic Interaction

Organometallics, 2007-10, Vol.26 (21), p.5140-5152

2007

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Well-Defined β‑Diketiminatocobalt(II) Complexes for Alkene Cyclohydroamination of Primary Amines

ACS catalysis, 2018-05, Vol.8 (5), p.4446-4451

2018

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Density Functional Study on the Mechanism of the Vanadium-Catalyzed Oxidation of Sulfides by Hydrogen Peroxide

Journal of organic chemistry, 2003-05, Vol.68 (11), p.4265-4274

2003

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Integrated Computational Study of the Cu-Catalyzed Hydration of Alkenes in Water Solvent and into the Context of an Artificial Metallohydratase

ACS catalysis, 2019-05, Vol.9 (5), p.4616-4626

2019

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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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Palladium Complexes of a Phosphorus Ylide with Two Stabilizing Groups: Synthesis, Structure, and DFT Study of the Bonding Modes

Inorganic chemistry, 2006-08, Vol.45 (17), p.6803-6815

2006

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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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Why Is the Suzuki−Miyaura Cross-Coupling of sp3 Carbons in α-Bromo Sulfoxide Systems Fast and Stereoselective? A DFT Study on the Mechanism

Journal of organic chemistry, 2009-06, Vol.74 (11), p.4049-4054

2009

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Desulfinylation of Ag(I) Sulfinyl Mesoionic Carbenes: Preparation of C‑Unsubstituted Au(I)–1,2,3-Triazole Carbene Complexes

Organic letters, 2017-02, Vol.19 (4), p.822-825

2017

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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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The Wacker Process: Inner- or Outer-Sphere Nucleophilic Addition? New Insights from Ab Initio Molecular Dynamics

Hydrogen Transfer to Ketones Catalyzed by Shvo's Ruthenium Hydride Complex: A Mechanistic Insight

Ruthenium-Catalyzed Oxidative Coupling of Primary Amines with Internal Alkynes through CH Bond Activation: Scope and Mechanistic Studies

Computing the arrows of chemical reactions

Cobalt-Catalyzed Vinylation of Aromatic Halides Using β‑Halostyrene: Experimental and DFT Studies

Transition Metal Polyhydrides: From Qualitative Ideas to Reliable Computational Studies

Assessing protein-ligand docking for the binding of organometallic compounds to proteins

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

New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Microsolvation Effects and Base Selectivity in Cisplatin-DNA Interactions

Mechanism of Formation of Silver N-Heterocyclic Carbenes Using Silver Oxide: A Theoretical Study

GARLEEK: Adding an extra flavor to ONIOM

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

Silver(I)-Catalyzed Addition of Phenols to Alkyne Cobalt Cluster Stabilized Carbocations

Directionality of Dihydrogen Bonds: The Role of Transition Metal Atoms

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

Coordination and Rupture of Methyl C(sp3)−H Bonds in Osmium−Polyhydride Complexes with δ Agostic Interaction

Well-Defined β‑Diketiminatocobalt(II) Complexes for Alkene Cyclohydroamination of Primary Amines

Density Functional Study on the Mechanism of the Vanadium-Catalyzed Oxidation of Sulfides by Hydrogen Peroxide

Integrated Computational Study of the Cu-Catalyzed Hydration of Alkenes in Water Solvent and into the Context of an Artificial Metallohydratase

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

Palladium Complexes of a Phosphorus Ylide with Two Stabilizing Groups: Synthesis, Structure, and DFT Study of the Bonding Modes

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

Why Is the Suzuki−Miyaura Cross-Coupling of sp3 Carbons in α-Bromo Sulfoxide Systems Fast and Stereoselective? A DFT Study on the Mechanism

Desulfinylation of Ag(I) Sulfinyl Mesoionic Carbenes: Preparation of C‑Unsubstituted Au(I)–1,2,3-Triazole Carbene Complexes

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

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