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Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies

Chemical science (Cambridge), 2021-01, Vol.12 (3), p.1163-1175

2021

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Competing Pathways in O‐Arylations with Diaryliodonium Salts: Mechanistic Insights

Chemistry : a European journal, 2017-09, Vol.23 (53), p.13249-13258

2017

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Computational prediction of chemical reactions: current status and outlook

Drug discovery today, 2018-06, Vol.23 (6), p.1203-1218

2018

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On the Radical Nature of Iron-Catalyzed Cross-Coupling Reactions

Chemistry : a European journal, 2015-04, Vol.21 (15), p.5946-5953

2015

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Enantioselective Synthesis of Atropisomeric Biaryls using Biaryl 2,5‐Diphenylphospholanes as Ligands for Palladium‐Catalysed Suzuki‐Miyaura Reactions

Advanced synthesis & catalysis, 2021-01, Vol.363 (1), p.259-267

2021

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Explaining Regiodivergent Vinylations with Vinylbenziodoxolones

Angewandte Chemie International Edition, 2022-08, Vol.61 (34), p.e202206347-n/a

International ed. in English, 2022

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Experimental and Computational Models for Side Chain Discrimination in Peptide–Protein Interactions

Chemistry : a European journal, 2021-07, Vol.27 (42), p.10883-10897

2021

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Mechanism, Reactivity, and Selectivity in Palladium-Catalyzed Redox-Relay Heck Arylations of Alkenyl Alcohols

Journal of the American Chemical Society, 2014-02, Vol.136 (5), p.1960-1967

2014

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Copper-Catalyzed Cross-Couplings with Part-per-Million Catalyst Loadings

Angewandte Chemie (International ed.), 2009-01, Vol.48 (31), p.5691-5693

2009

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Is Excited‐State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π‐Electron Heterocycles?

ChemPlusChem (Weinheim, Germany), 2019-06, Vol.84 (6), p.712-721

2019

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Oxidative Addition of Aryl Chlorides to Monoligated Palladium(0): A DFT-SCRF Study

Organometallics, 2007-01, Vol.26 (3), p.550-553

2007

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Pyranoside Phosphite–Oxazoline Ligands for the Highly Versatile and Enantioselective Ir-Catalyzed Hydrogenation of Minimally Functionalized Olefins. A Combined Theoretical and Experimental Study

Journal of the American Chemical Society, 2011-08, Vol.133 (34), p.13634-13645

2011

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Single-Flask Multicomponent Palladium-Catalyzed α,γ-Coupling of Ketone Enolates: Facile Preparation of Complex Carbon Scaffolds

Angewandte Chemie (International ed.), 2015-09, Vol.54 (40), p.11822-11825

International ed. in English, 2015

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Mechanistic Investigations of Palladium-Catalyzed Allylic Fluorination

Organometallics, 2014-05, Vol.33 (9), p.2121-2133

2014

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Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations

Nature communications, 2021-11, Vol.12 (1), p.6719-6719, Article 6719

2021

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Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4]

Angewandte Chemie (International ed.), 2011-12, Vol.50 (49), p.11794-11797

International ed. in English, 2011

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Investigating the Nature of Palladium Chain-Walking in the Enantioselective Redox-Relay Heck Reaction of Alkenyl Alcohols

Journal of organic chemistry, 2014-12, Vol.79 (24), p.11841-11850

2014

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α-Arylation by Rearrangement: On the Reaction of Enolates with Diaryliodonium Salts

Chemistry : a European journal, 2010-07, Vol.16 (28), p.8251-8254

2010

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On the oxidation state of iron in iron-mediated C–C couplings

Journal of organometallic chemistry, 2013-12, Vol.748, p.51-55

2013

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The Mechanism for the Rhodium-Catalyzed Decarbonylation of Aldehydes: A Combined Experimental and Theoretical Study

Journal of the American Chemical Society, 2008-04, Vol.130 (15), p.5206-5215

2008

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Enhanced rate of sarcosine N -carboxyanhydride polymerisation from a lysine dendrimer macroinitiator driven by neighbouring H-bonding effects

Polymer chemistry, 2024-03, Vol.15 (13), p.1318-1330

2024

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Regioselective ortho halogenation of N -aryl amides and ureas via oxidative halodeboronation: harnessing boron reactivity for efficient C–halogen bond installation

Chemical science (Cambridge), 2023-11, Vol.14 (46), p.13429-13436

2023

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Role of the Base in Buchwald–Hartwig Amination

Journal of organic chemistry, 2014-12, Vol.79 (24), p.11961-11969

2014

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Application of Q2MM to predictions in stereoselective synthesis

Chemical communications (Cambridge, England), 2018, Vol.54 (60), p.8294-8311

2018

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Automated fitting of transition state force fields for biomolecular simulations

PloS one, 2022-03, Vol.17 (3), p.e0264960-e0264960

2022

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Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies

Competing Pathways in O‐Arylations with Diaryliodonium Salts: Mechanistic Insights

Computational prediction of chemical reactions: current status and outlook

On the Radical Nature of Iron-Catalyzed Cross-Coupling Reactions

Enantioselective Synthesis of Atropisomeric Biaryls using Biaryl 2,5‐Diphenylphospholanes as Ligands for Palladium‐Catalysed Suzuki‐Miyaura Reactions

Explaining Regiodivergent Vinylations with Vinylbenziodoxolones

Experimental and Computational Models for Side Chain Discrimination in Peptide–Protein Interactions

Mechanism, Reactivity, and Selectivity in Palladium-Catalyzed Redox-Relay Heck Arylations of Alkenyl Alcohols

Copper-Catalyzed Cross-Couplings with Part-per-Million Catalyst Loadings

Is Excited‐State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π‐Electron Heterocycles?

Oxidative Addition of Aryl Chlorides to Monoligated Palladium(0): A DFT-SCRF Study

Pyranoside Phosphite–Oxazoline Ligands for the Highly Versatile and Enantioselective Ir-Catalyzed Hydrogenation of Minimally Functionalized Olefins. A Combined Theoretical and Experimental Study

Single-Flask Multicomponent Palladium-Catalyzed α,γ-Coupling of Ketone Enolates: Facile Preparation of Complex Carbon Scaffolds

Mechanistic Investigations of Palladium-Catalyzed Allylic Fluorination

Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations

Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4]

Investigating the Nature of Palladium Chain-Walking in the Enantioselective Redox-Relay Heck Reaction of Alkenyl Alcohols

α-Arylation by Rearrangement: On the Reaction of Enolates with Diaryliodonium Salts

On the oxidation state of iron in iron-mediated C–C couplings

The Mechanism for the Rhodium-Catalyzed Decarbonylation of Aldehydes: A Combined Experimental and Theoretical Study

Enhanced rate of sarcosine N -carboxyanhydride polymerisation from a lysine dendrimer macroinitiator driven by neighbouring H-bonding effects

Regioselective ortho halogenation of N -aryl amides and ureas via oxidative halodeboronation: harnessing boron reactivity for efficient C–halogen bond installation

Role of the Base in Buchwald–Hartwig Amination

Application of Q2MM to predictions in stereoselective synthesis

Automated fitting of transition state force fields for biomolecular simulations

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