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Theoretical and Computational Chemistry

Working Paper

A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine-carbon and fluorine-boron bonds

Alexandre Dumon, Henry Rzepa, Carla Alamillo-Ferrer, Jordi Bures, Richard Procter, Tom Sheppard, Andrew Whiting

Version 3 posted 04 August 2022

470

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Theoretical and Computational Chemistry

Working Paper

A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2

Henry S. Rzepa

Version 2 posted 19 May 2020

650

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Organic Chemistry

Working Paper

IUPAC Specification for the FAIR Management of Spectroscopic Data in Chemistry (IUPAC FAIRSpec) - Guiding Principles

Robert Hanson, Damien Jeannerat, Mark Archibald, Ian Bruno, Stuart Chalk, Antony Davies, Robert Lancashire, Jeffrey Lang, Henry Rzepa

Version 1 posted 29 April 2022

206

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1

Citations

Chemical Education

Review

Teaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories.

Henry Rzepa

Version 2 posted 06 October 2022

181

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Organic Chemistry

Working Paper

A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2.

Henry Rzepa, Miki Arita, Kazunori Miyamoto, Masanobu Uchiyama

Version 2 posted 07 September 2022

160

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Theoretical and Computational Chemistry

Working Paper

SWERN Oxidation. Transition State Theory is OK

D. Christopher Braddock, Siwoo Lee, Henry S. Rzepa

Version 1 posted 17 November 2023

64

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Organic Chemistry

Working Paper

Unexpected Discovery of Saturated Pyridine Mimetics

Dmitry Dibchak, Mariya Snisarenko, Artem Mishuk, Oleg Shablykin, Lina Bortnichuk, Oleksii Klymenko-Ulianov, Yurii Kheylik, Iryna Sadkova, Henry Rzepa, Pavel Mykhailiuk

Version 1 posted 06 February 2023

3,898

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

Henry Rzepa

Version 2 posted 20 April 2021

305

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8 results in Henry Rzepa in Authors: Henry Rzepa

A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine-carbon and fluorine-boron bonds

A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2

IUPAC Specification for the FAIR Management of Spectroscopic Data in Chemistry (IUPAC FAIRSpec) - Guiding Principles

Teaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories.

A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2.

SWERN Oxidation. Transition State Theory is OK

Unexpected Discovery of Saturated Pyridine Mimetics

Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

8 results in Authors: Henry Rzepa