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Electron Flow in Reaction Mechanisms-Revealed from First Principles

Angewandte Chemie (International ed.), 2015-04, Vol.54 (18), p.5518-5522

International ed. in English, 2015

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The Stabilizing Effects in Gold Carbene Complexes

Angewandte Chemie (International ed.), 2015-08, Vol.54 (35), p.10336-10340

International ed. in English, 2015

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Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (20), p.13049-13069

2017

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Transition-Metal-Mediated Routes to 3,3-Disubstituted Oxindoles through Anilide Cyclisation

European Journal of Organic Chemistry, 2011-12, Vol.2011 (34), p.6821-6841

2011

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Carbon-Fluorine Bond Formation for the Synthesis of Aryl Fluorides

Synthesis (Stuttgart), 2010-06, Vol.2010 (11), p.1804-1821

2010

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On the Role of Noncovalent Ligand-Substrate Interactions in Au(I) Catalysis: An Experimental and Computational Study of Protodeauration

ACS catalysis, 2022-11, Vol.12 (21), p.13158-13163

2022

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Toward Environmentally Benign Electrophilic Chlorinations: From Chloroperoxidase to Bioinspired Isoporphyrins

Inorganic chemistry, 2022-05, Vol.61 (21), p.8105-8111

2022

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Gold(I) Vinylidene Complexes as Reactive Intermediates and Their Tendency to π-Backbond

Chemistry : a European journal, 2016-02, Vol.22 (9), p.2892-2895

2016

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First C−H Activation Route to Oxindoles using Copper Catalysis

Organic letters, 2010-08, Vol.12 (15), p.3446-3449

2010

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Why metal-oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C-H bond strengths. A computational study

Chemical communications (Cambridge, England), 2016-01, Vol.52 (69), p.10509-10512

2016

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cPCET versus HAT: A Direct Theoretical Method for Distinguishing X–H Bond‐Activation Mechanisms

Angewandte Chemie (International ed.), 2018-09, Vol.57 (37), p.11913-11917

International ed. in English, 2018

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Gold‐Catalyzed Direct C(sp3)−H Acetoxylation of Saturated Hydrocarbons

ChemCatChem, 2021-10, Vol.13 (19), p.4087-4091

2021

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σ-Noninnocence: Masked Phenyl-Cation Transfer at Formal Ni IV

Angewandte Chemie International Edition, 2019-09, Vol.58 (37), p.13133-13139

2019

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Iron-catalysed carbon-carbon single bond activation

Organic & biomolecular chemistry, 2013-02, Vol.11 (8), p.1271-1279

2013

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On the Accessible Reaction Channels of Vinyl Gold(I) Species: π‐ and σ‐Pathways

Chemistry : a European journal, 2017-08, Vol.23 (45), p.10901-10905

2017

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Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand

Inorganic chemistry, 2017-09, Vol.56 (18), p.11129-11140

2017

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σ‐Noninnocence: Masked Phenyl‐Cation Transfer at Formal NiIV

Angewandte Chemie (International ed.), 2019-09, Vol.58 (37), p.13133-13139

International ed. in English, 2019

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Spaniens goldene Zeit 1501-1621

Davies, R. Trevor

2019

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Oxidation States: Intrinsically Ambiguous?

ACS central science, 2024-07, Vol.10 (7), p.1406-1414

2024

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Fe or FeNO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)3(NO)]−-Catalyzed Cloke-Wilson Rearrangement

Chemistry : a European journal, 2014-06, Vol.20 (24), p.7254-7257

2014

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Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands: Effect of Tethering the Carboxylate on Reactivity

Inorganic chemistry, 2017-03, Vol.56 (6), p.3287-3301

2017

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Revisiting Formal Copper(III) Complexes: Bridging Perspectives with Quasi - d 10 Configurations

European journal of inorganic chemistry, 2022-09, Vol.2022 (27), p.e202200247

2022

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Light‐Induced Mechanistic Divergence in Gold(I) Catalysis: Revisiting the Reactivity of Diazonium Salts

Angewandte Chemie (International ed.), 2019-11, Vol.58 (47), p.16988-16993

International ed. in English, 2019

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Fe-Catalyzed Nucleophilic Activation of C–Si versus Allylic C–O Bonds: Catalytic Trifluoromethylation of Carbonyl Groups versus Tandem Trifluormethylation–Allylation of Olefins

Organometallics, 2014-10, Vol.33 (20), p.5802-5810

2014

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Bimetallic Palladium Catalysis: Direct Observation of Pd(III)−Pd(III) Intermediates

Journal of the American Chemical Society, 2009-12, Vol.131 (47), p.17050-17051

2009

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Electron Flow in Reaction Mechanisms-Revealed from First Principles

The Stabilizing Effects in Gold Carbene Complexes

Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes

Transition-Metal-Mediated Routes to 3,3-Disubstituted Oxindoles through Anilide Cyclisation

Carbon-Fluorine Bond Formation for the Synthesis of Aryl Fluorides

On the Role of Noncovalent Ligand-Substrate Interactions in Au(I) Catalysis: An Experimental and Computational Study of Protodeauration

Toward Environmentally Benign Electrophilic Chlorinations: From Chloroperoxidase to Bioinspired Isoporphyrins

Gold(I) Vinylidene Complexes as Reactive Intermediates and Their Tendency to π-Backbond

First C−H Activation Route to Oxindoles using Copper Catalysis

Why metal-oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C-H bond strengths. A computational study

cPCET versus HAT: A Direct Theoretical Method for Distinguishing X–H Bond‐Activation Mechanisms

Gold‐Catalyzed Direct C(sp3)−H Acetoxylation of Saturated Hydrocarbons

σ-Noninnocence: Masked Phenyl-Cation Transfer at Formal Ni IV

Iron-catalysed carbon-carbon single bond activation

On the Accessible Reaction Channels of Vinyl Gold(I) Species: π‐ and σ‐Pathways

Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand

σ‐Noninnocence: Masked Phenyl‐Cation Transfer at Formal NiIV

Spaniens goldene Zeit 1501-1621

Oxidation States: Intrinsically Ambiguous?

Fe or FeNO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)3(NO)]−-Catalyzed Cloke-Wilson Rearrangement

Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands: Effect of Tethering the Carboxylate on Reactivity

Revisiting Formal Copper(III) Complexes: Bridging Perspectives with Quasi - d 10 Configurations

Light‐Induced Mechanistic Divergence in Gold(I) Catalysis: Revisiting the Reactivity of Diazonium Salts

Fe-Catalyzed Nucleophilic Activation of C–Si versus Allylic C–O Bonds: Catalytic Trifluoromethylation of Carbonyl Groups versus Tandem Trifluormethylation–Allylation of Olefins

Bimetallic Palladium Catalysis: Direct Observation of Pd(III)−Pd(III) Intermediates

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