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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

978

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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

548

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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

1,117

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2

Citations

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

871

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1

Citations

Catalysis

Working Paper

Computationally-Guided Investigation of Dual Amine/pi Lewis Acid Catalysts for Direct Additions of Aldehydes and Ketones to Unactivated Alkenes and Alkynes

Eric Greve, Jacob D. Porter, Chris Dockendorff

Version 2 posted 21 January 2020

786

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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

955

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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

1,095

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Catalysis

Working Paper

A Porphyrin-Based Molecular Cage Guided by Designed Local-Electric Field Is Highly Selective and Efficient

Shakir Ali Siddiqui, Sason Shaik, Surajit Kalita, Kshatresh Dubey

Version 1 posted 29 August 2023

240

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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

481

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Theoretical and Computational Chemistry

Working Paper

High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

Michael Craig, Max Garcia-Melchor

Version 1 posted 22 February 2021

374

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Refine Search

24 results in Catalyst design in Keywords: Catalyst design

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

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

Unlocking Synergy in Bimetallic Catalysts by Core-Shell Design

From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

Computationally-Guided Investigation of Dual Amine/pi Lewis Acid Catalysts for Direct Additions of Aldehydes and Ketones to Unactivated Alkenes and Alkynes

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

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

A Porphyrin-Based Molecular Cage Guided by Designed Local-Electric Field Is Highly Selective and Efficient

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

High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

24 results in Keywords: Catalyst design