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Theoretical and Computational Chemistry

Working Paper

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features

Shree Sowndarya S. V., Peter St. John, Robert Paton

Version 1 posted 13 May 2021

718

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Theoretical and Computational Chemistry

Working Paper

Prediction of Homolytic Bond Dissociation Enthalpies for Organic Molecules at near Chemical Accuracy with Sub-Second Computational Cost

Peter St. John, Yanfei Guan, Yeonjoon Kim, Seonah Kim, Robert Paton

Version 2 posted 15 November 2019

1,759

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2

Citations

Organic Chemistry

Working Paper

Experimental and Theoretical Evidence for Nitrogen–Fluorine Halogen Bonding in Silver-Initiated Radical Fluorinations

Ryan Baxter, Alyssa Hua, Sarah Baker, Samantha Bidwell, Hrant Hratchian

Version 1 posted 12 February 2019

691

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Physical Chemistry

Working Paper

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

Pavel Pokhilko, Daniil Izmodenov, Anna I. Krylov

Version 1 posted 25 November 2019

435

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Organic Chemistry

Working Paper

Intermolecular Phosphite-Mediated Radical Desulfurative Alkene Alkylation Using Thiols

John Lopp, Valerie Schmidt

Version 1 posted 20 August 2019

562

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Catalysis

Working Paper

[Co(TPP)]-Catalyzed Formation of Substituted Piperidines

Bas de Bruin, Marianne Lankelma, Astrid M. Olivares

Version 1 posted 08 February 2019

528

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Organic Chemistry

Working Paper

A General Carbonyl Alkylative Amination Process for Tertiary Amine Synthesis

Roopender Kumar, Nils Floden, William G. Whitehurst, Matthew Gaunt

Version 1 posted 25 October 2019

1,297

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Organic Chemistry

Working Paper

Merging Chemoenzymatic and Radical-Based Retrosynthetic Logic For Rapid and Modular Synthesis of Oxidized Meroterpenoids

Jian Li, Fuzhuo Li, Emma King-Smith, Hans Renata

Version 1 posted 21 February 2019

1,370

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Physical Chemistry

Working Paper

High Resolution Photoelectron Spectroscopy of Cryogenically-Cooled NO3ˉ

Mark Babin, Jessalyn DeVine, John F. Stanton, Daniel Neumark, Martin DeWitt

Version 1 posted 21 October 2019

304

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Catalysis

Working Paper

α-Tertiary Dialkyl Ether Synthesis via Reductive Photocatalytic α-Functionalization of Alkyl Enol Ethers

Jamie Leitch, Thomas Rossolini, Tatiana Rogova, Darren J. Dixon

Version 1 posted 15 June 2020

1,360

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59 results in Radicals in Keywords: Radicals

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features

Prediction of Homolytic Bond Dissociation Enthalpies for Organic Molecules at near Chemical Accuracy with Sub-Second Computational Cost

Experimental and Theoretical Evidence for Nitrogen–Fluorine Halogen Bonding in Silver-Initiated Radical Fluorinations

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

Intermolecular Phosphite-Mediated Radical Desulfurative Alkene Alkylation Using Thiols

[Co(TPP)]-Catalyzed Formation of Substituted Piperidines

A General Carbonyl Alkylative Amination Process for Tertiary Amine Synthesis

Merging Chemoenzymatic and Radical-Based Retrosynthetic Logic For Rapid and Modular Synthesis of Oxidized Meroterpenoids

High Resolution Photoelectron Spectroscopy of Cryogenically-Cooled NO3ˉ

α-Tertiary Dialkyl Ether Synthesis via Reductive Photocatalytic α-Functionalization of Alkyl Enol Ethers

59 results in Keywords: Radicals