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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

291

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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

634

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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

3,299

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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

179

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1

Citations

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

398

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Chemical Education

Review

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

Henry Rzepa

149

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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

152

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7 results in Henry Rzepa in Authors: Henry Rzepa

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

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

Unexpected Discovery of Saturated Pyridine Mimetics

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

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

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.

7 results in Authors: Henry Rzepa