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Organometallic Chemistry

Working Paper

DFT-Assisted Design and Evaluation of Bifunctional copper(I) Catalysts for the Direct Intermolecular Addition of Aldehydes and Ketones to Alkynes

Jacob D. Porter, Eric Greve, Abdulmohsen Alsafran, Adam R. Benoit, Sergey V. Lindeman, Chris Dockendorff

Version 1 posted 20 April 2018

535

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Catalysis

Working Paper

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O

Terry Gani, Heather Janine Kulik

Version 1 posted 24 October 2017

1,083

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Theoretical and Computational Chemistry

Working Paper

From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

Mihai Burai Patrascu, Joshua Pottel, Sharon Pinus, Michelle Bezanson, Per-Ola Norrby, Nicolas Moitessier

Version 2 posted 16 October 2019

850

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1

Citations

Catalysis

Working Paper

An Electrochemical Approach for Designing Thermochemical Bimetallic Nitrate Hydrogenation Catalysts

Kunal Lodaya, Bryan Yuk-Wah Tang, Ryan Bisbey, Sophia Weng, Karl Westendorff, Wei Lun Toh, Jaeyune Ryu, Yuriy Román-Leshkov, Yogesh Surendranath

Version 1 posted 27 March 2023

552

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Catalysis

Working Paper

Unlocking Synergy in Bimetallic Catalysts by Core-Shell Design

Jessi van der Hoeven, Jelena Jelic, Liselotte Olthof, Giorgio Totarella, Relinde J. A. van Dijk-Moes, Felix Studt, Alfons Van Blaaderen, Petra E. de Jongh

Version 1 posted 12 November 2020

1,072

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2

Citations

Catalysis

Working Paper

Evaluating the Benefits of Kinetic Monte Carlo and Microkinetic Modeling for Catalyst Design Studies in the Presence of Lateral Interactions

Xiao Li, Lars Grabow

Version 3 posted 04 January 2021

902

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Catalysis

Working Paper

Universal Scaling Relations for the Rational Design of Molecular Water Oxidation Catalysts with Near- Zero Overpotential

Michael Craig, Gabriel Coulter, eoin dolan, Joaquín Soriano-López, Wolfgang Schmitt, Max Garcia-Melchor

Version 2 posted 29 April 2019

927

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Catalysis

Working Paper

Charge-Controlled Pd-Catalysis Enables the Meta-C–H Activation/ Olefination of Arenes

Arup Mondal, Marina Díaz-Ruiz, Fritz Deufel, Feliu Maseras, Manuel van Gemmeren

Version 1 posted 30 June 2022

806

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Organic Chemistry

Working Paper

Highly Chemoselective Ligands for Suzuki–Miyaura Cross-Coupling Reaction Based on Virtual Ligand-Assisted Screening

Wataru Matsuoka, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda

Version 1 posted 12 January 2023

426

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Catalysis

Working Paper

Unhindered Biplane-Shaped N-Heterocyclic Carbene Ligands as a Remedy for Low Reactivity of Crowded Substrates in Ruthenium Catalyzed Olefin Metathesis

Paweł Krzesiński, Chiara Dinoi, Iker Del Rosal, Laure Vendier, Stéphanie Bastin, Vincent César, Anna Kajetanowicz, Karol Grela

Version 1 posted 31 July 2023

252

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Refine Search

21 results in Catalyst Design in Keywords: Catalyst Design

DFT-Assisted Design and Evaluation of Bifunctional copper(I) Catalysts for the Direct Intermolecular Addition of Aldehydes and Ketones to Alkynes

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O

From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

An Electrochemical Approach for Designing Thermochemical Bimetallic Nitrate Hydrogenation Catalysts

Unlocking Synergy in Bimetallic Catalysts by Core-Shell Design

Evaluating the Benefits of Kinetic Monte Carlo and Microkinetic Modeling for Catalyst Design Studies in the Presence of Lateral Interactions

Universal Scaling Relations for the Rational Design of Molecular Water Oxidation Catalysts with Near- Zero Overpotential

Charge-Controlled Pd-Catalysis Enables the Meta-C–H Activation/ Olefination of Arenes

Highly Chemoselective Ligands for Suzuki–Miyaura Cross-Coupling Reaction Based on Virtual Ligand-Assisted Screening

Unhindered Biplane-Shaped N-Heterocyclic Carbene Ligands as a Remedy for Low Reactivity of Crowded Substrates in Ruthenium Catalyzed Olefin Metathesis

21 results in Keywords: Catalyst Design