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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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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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Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C–C Reductive Elimination inside [Ga4L6]12– Metallocage

Journal of the American Chemical Society, 2019-08, Vol.141 (33), p.13114-13123

2019

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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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Catalysis by [Ga4L6]12− Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key

Chemistry : a European journal, 2022-10, Vol.28 (60), p.e202201792-n/a

2022

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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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A resorcinarene-based tetrabenzoimidazolylidene complex of rhodium

Dalton transactions : an international journal of inorganic chemistry, 2020-03, Vol.49 (1), p.3181-3186

2020

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Catalytic Regioselective Isomerization of 2,2‐Disubstituted Oxetanes to Homoallylic Alcohols

Angewandte Chemie International Edition, 2020-05, Vol.59 (19), p.7521-7527

International ed. in English, 2020

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The Reaction Mechanism of the Hydroamination of Alkenes Catalyzed by Gold(I)−Phosphine: The Role of the Counterion and the N-Nucleophile Substituents in the Proton-Transfer Step

Journal of the American Chemical Society, 2008-01, Vol.130 (3), p.853-864

2008

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A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System

Organometallics, 2006-07, Vol.25 (15), p.3647-3658

2006

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Reaction Rate Inside the Cavity of [Ga4L6]12− Supramolecular Metallocage is Regulated by the Encapsulated Solvent

Chemistry : a European journal, 2020-06, Vol.26 (31), p.6988-6992

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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New Directions in the Modeling of Organometallic Reactions

1st Edition 2020, 2020

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Computational Characterization of the Role of the Base in the Suzuki−Miyaura Cross-Coupling Reaction

Journal of the American Chemical Society, 2005-06, Vol.127 (25), p.9298-9307

2005

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Gold‐Catalyzed [4C+3C] Intramolecular Cycloaddition of Allenedienes: Synthetic Potential and Mechanistic Implications

Chemistry : a European journal, 2009-03, Vol.15 (14), p.3336-3339

2009

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Mechanistic Intricacies of Gold-Catalyzed Intermolecular Cycloadditions between Allenamides and Dienes

Chemistry : a European journal, 2013-11, Vol.19 (45), p.15248-15260

2013

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Mild Iridium‐Catalysed Isomerization of Epoxides. Computational Insights and Application to the Synthesis of β‐Alkyl Amines

Advanced synthesis & catalysis, 2019-08, Vol.361 (15), p.3624-3631

2019

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Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways

Chemical science (Cambridge), 2020-03, Vol.11 (16), p.429-422

2020

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Mechanistic Comparison of Acid- and Gold(I)-Catalyzed Nucleophilic Addition Reactions to Olefins

Organometallics, 2010-11, Vol.29 (22), p.5919-5926

2010

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A Reversible Phase Transition of 2D Coordination Layers by B-H∙∙∙Cu(II) Interactions in a Coordination Polymer

Molecules (Basel, Switzerland), 2019-09, Vol.24 (17), p.3204

2019

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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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A Critical Analysis of the Cyclic and Open Alternatives of the Transmetalation Step in the Stille Cross-Coupling Reaction

Journal of the American Chemical Society, 2006-11, Vol.128 (45), p.14571-14578

2006

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Computational study of the transmetalation process in the Suzuki–Miyaura cross-coupling of aryls

Journal of organometallic chemistry, 2006-10, Vol.691 (21), p.4459-4466

2006

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The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

Theoretical chemistry accounts, 2011-03, Vol.128 (4-6), p.639-646

2011

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Gold versus Silver-Catalyzed Intermolecular Hydroaminations of Alkenes and Dienes

Advanced synthesis & catalysis, 2011-12, Vol.353 (18), p.3451-3466

2011

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Beyond Continuum Solvent Models in Computational Homogeneous Catalysis

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

Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C–C Reductive Elimination inside [Ga4L6]12– Metallocage

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

Catalysis by [Ga4L6]12− Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key

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

A resorcinarene-based tetrabenzoimidazolylidene complex of rhodium

Catalytic Regioselective Isomerization of 2,2‐Disubstituted Oxetanes to Homoallylic Alcohols

The Reaction Mechanism of the Hydroamination of Alkenes Catalyzed by Gold(I)−Phosphine: The Role of the Counterion and the N-Nucleophile Substituents in the Proton-Transfer Step

A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System

Reaction Rate Inside the Cavity of [Ga4L6]12− Supramolecular Metallocage is Regulated by the Encapsulated Solvent

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

New Directions in the Modeling of Organometallic Reactions

Computational Characterization of the Role of the Base in the Suzuki−Miyaura Cross-Coupling Reaction

Gold‐Catalyzed [4C+3C] Intramolecular Cycloaddition of Allenedienes: Synthetic Potential and Mechanistic Implications

Mechanistic Intricacies of Gold-Catalyzed Intermolecular Cycloadditions between Allenamides and Dienes

Mild Iridium‐Catalysed Isomerization of Epoxides. Computational Insights and Application to the Synthesis of β‐Alkyl Amines

Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways

Mechanistic Comparison of Acid- and Gold(I)-Catalyzed Nucleophilic Addition Reactions to Olefins

A Reversible Phase Transition of 2D Coordination Layers by B-H∙∙∙Cu(II) Interactions in a Coordination Polymer

GARLEEK: Adding an extra flavor to ONIOM

A Critical Analysis of the Cyclic and Open Alternatives of the Transmetalation Step in the Stille Cross-Coupling Reaction

Computational study of the transmetalation process in the Suzuki–Miyaura cross-coupling of aryls

The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

Gold versus Silver-Catalyzed Intermolecular Hydroaminations of Alkenes and Dienes

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