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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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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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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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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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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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The electronic structure of carbones revealed: insights from valence bond theory

Physical chemistry chemical physics : PCCP, 2021-02, Vol.23 (5), p.3327-3334

2021

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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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C(sp3)−H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?

Chemistry : a European journal, 2017-11, Vol.23 (63), p.16097-16103

2017

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A Porphyrin Iron(III) π‐Dication Species and its Relevance in Catalyst Design for the Umpolung of Nucleophiles

Angewandte Chemie (International ed.), 2023-11, Vol.62 (46), p.e202313006-n/a

International ed. in English, 2023

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How reduced are nucleophilic gold complexes?

Dalton transactions : an international journal of inorganic chemistry, 2022-12, Vol.52 (1), p.11-15

2022

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Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

Chemical communications (Cambridge, England), 2020-10, Vol.56 (81), p.12146-12149

2020

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The Pentagonal‐Pyramidal Hexamethylbenzene Dication: Many Shades of Coordination Chemistry at Carbon

Chemistry : a European journal, 2018-08, Vol.24 (47), p.12340-12345

2018

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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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Understanding the Surprising Oxidation Chemistry of Au−OH Complexes

Chemphyschem, 2023-01, Vol.24 (1), p.e202200475-n/a

2023

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Valence Tautomerism Induced Proton Coupled Electron Transfer:X−H Bond Oxidation with a Dinuclear Au(II) Hydroxide Complex

Angewandte Chemie (International ed.), 2024-04, Vol.63 (14), p.e202318916-n/a

International ed. in English, 2024

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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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Privileged Role of Thiolate as the Axial Ligand in Hydrogen Atom Transfer Reactions by Oxoiron(IV) Complexes in Shaping the Potential Energy Surface and Inducing Significant H‑Atom Tunneling

Journal of the American Chemical Society, 2017-12, Vol.139 (51), p.18705-18713

2017

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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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Non-decarbonylative photochemical versus thermal activation of Bu4N[Fe(CO)3(NO)] - the Fe-catalyzed Cloke-Wilson rearrangement of vinyl and arylcyclopropanes

Chemical science (Cambridge), 2015-01, Vol.6 (12), p.7034-7043

2015

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Homolytic X‐H Bond Cleavage at a Gold(III) Hydroxide: Insights into One‐Electron Events at Gold

Chemistry : a European journal, 2022-07, Vol.28 (40), p.e202200599-n/a

2022

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The role of scale in integrating climate change adaptation and mitigation in cities

Journal of environmental planning and management, 2019-04, Vol.62 (5), p.741-765

2019

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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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Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects

Chemphyschem, 2019-07, Vol.20 (13), p.1671-1679

2019

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On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex

Chemistry : a European journal, 2018-04, Vol.24 (20), p.5373-5378

2018

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Electron Flow in Reaction Mechanisms-Revealed from First Principles

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

The Stabilizing Effects in Gold Carbene Complexes

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

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

The electronic structure of carbones revealed: insights from valence bond theory

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

C(sp3)−H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?

A Porphyrin Iron(III) π‐Dication Species and its Relevance in Catalyst Design for the Umpolung of Nucleophiles

How reduced are nucleophilic gold complexes?

Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

The Pentagonal‐Pyramidal Hexamethylbenzene Dication: Many Shades of Coordination Chemistry at Carbon

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

First C−H Activation Route to Oxindoles using Copper Catalysis

Understanding the Surprising Oxidation Chemistry of Au−OH Complexes

Valence Tautomerism Induced Proton Coupled Electron Transfer:X−H Bond Oxidation with a Dinuclear Au(II) Hydroxide Complex

Toward Environmentally Benign Electrophilic Chlorinations: From Chloroperoxidase to Bioinspired Isoporphyrins

Privileged Role of Thiolate as the Axial Ligand in Hydrogen Atom Transfer Reactions by Oxoiron(IV) Complexes in Shaping the Potential Energy Surface and Inducing Significant H‑Atom Tunneling

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

Non-decarbonylative photochemical versus thermal activation of Bu4N[Fe(CO)3(NO)] - the Fe-catalyzed Cloke-Wilson rearrangement of vinyl and arylcyclopropanes

Homolytic X‐H Bond Cleavage at a Gold(III) Hydroxide: Insights into One‐Electron Events at Gold

The role of scale in integrating climate change adaptation and mitigation in cities

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

Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects

On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex

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