94 Works

FAIR data for (E)-6-((((E)-4-(4-methylphenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Results published via Imperial College London
Gaussian 16 calculations
14 citations
No usage information was reported.
https://doi.org/10.14469/hpc/4137 Cite

Hypervalent helium

Henry Rzepa
Results published via Imperial College London
Hypervalent helium
4 citations
No usage information was reported.
https://doi.org/10.14469/hpc/3587 Cite

BF3.OEt2 as 11B Reference

Henry Rzepa
Results published via Imperial College London
Gaussian calculations of 11B Shieldings as reference.
2 citations
No usage information was reported.
https://doi.org/10.14469/hpc/3744 Cite

DFT data as per Figure S42 (propagation step)

Charles ROMAIN
Results published via Imperial College London
DFT data corresponding to the propagation step as per Figure S42.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3799 Cite

Beyond the PDF file: Publishing FAIR DATA in chemistry

Charles ROMAIN
Results published via Imperial College London
Poster presentation describing publication of FAIR data in chemistry using the Imperial College HPC service data repository and the Mpublish project
2 citations
No usage information was reported.
https://doi.org/10.14469/hpc/4692 Cite

Reactions of Fluoroalkanes with Mg–Mg Bonds: Scope, sp3C–F / sp2C–F Coupling and Mechanism

Greg Coates
Results published via Imperial College London
Reactions of Fluoroalkanes with MgâMg Bonds: Scope, sp3CâF / sp2CâF Coupling and Mechanism
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4722 Cite

Metadata Recommendations for DataCite Registration.

Henry Rzepa
Results published via Imperial College London
Draft recommendations for chemistry
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4738 Cite

Elevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of a Clustered Polybromide Transition State: a Combined Kinetic and Computational Study

Henry Rzepa
Results published via Imperial College London
Kinetics and mechanism of concurrent bromo-de-protonation and bromo-de-tert-butylation of 1,3,5-tri-tert-butylbenzene at different bromine concentrations were studied experimentally and theoretically. Both reactions have high order in bromine (experimental kinetic orders ~5 and ~7, respectively). According to quantum chemical calculations, such high reaction orders are caused by participation of clustered polybromide anions Br2n-1â in transition states. Bromo-de-tert-butylation has higher order due to its bigger reaction center demanding clusters of extended size.
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/4748 Cite

Peracetic acid epoxidation of trans-dicyanopropene.

Henry Rzepa
Results published via Imperial College London
Gaussian 16 Calculations
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4783 Cite

Peracetic acid epoxidation of cis-dicyanopropene.

Henry Rzepa
Results published via Imperial College London
Gaussian 16 calculations
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4785 Cite

Ethanimidoperoxoic acid epoxidation of propene

Henry Rzepa
Results published via Imperial College London
Gaussian 16 calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4786 Cite

FAIR data for (E)-6-((((E)-4-(4-chlorophenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Results published via Imperial College London
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.
9 citations
No usage information was reported.
https://doi.org/10.14469/hpc/4098 Cite

FAIR data for (E)-6-((((E)-4-(4-cyanophenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Results published via Imperial College London
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.
9 citations
No usage information was reported.
https://doi.org/10.14469/hpc/4103 Cite

Peracetic acid epoxidation of aminoethene

Henry Rzepa
Results published via Imperial College London
Gaussian 16 calculations
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4814 Cite

3Br2 + 2,4,6-tributylbenzene

Henry Rzepa
Results published via Imperial College London
Gaussian 16 calculations
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4839 Cite

Cycloaddition Reactions of Azides and Electron-Deficient Alkenes in Deep Eutectic Solvents: Pyrazolines, Aziridines and Other Surprises

Silvia Diez-Gonzalez
Results published via Imperial College London
Data for the article: 10.1002/adsc.201901614
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4842 Cite

Epoxidation of ethene: a new substituent twist.

Henry Rzepa
Results published via Imperial College London
Five years back, I speculated about the mechanism of the epoxidation of ethene by a peracid, concluding that kinetic isotope effects provided interesting evidence that this mechanism is highly asynchronous and involves a so-called  "hidden intermediate".  Here  I revisit this reaction in which a small change is applied to the atoms involved.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4909 Cite

Calculated kinetic isotope effects for acid Catalyzed Furanochromane Formation

Henry Rzepa
Results published via Imperial College London
13C Calculated isotope efffects for TS, TS1 and TS2.
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/4513 Cite

Thermal Azide-Alkene Cycloaddition Reactions: Straightforward Multi-gram Access to 1,2,3-Triazolines in Deep Eutectic Solvents

Silvia Diez-Gonzalez
Results published via Imperial College London
Data related to the group's work on azide-alkene cycloaddition reactions in Deep Eutectic Solvents
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/4062 Cite

Azide-Alkene: NMR Data

Silvia Diez-Gonzalez
Results published via Imperial College London
NMR Data
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4064 Cite

An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds

Henry Rzepa
Results published via Imperial College London
FAIR (Findable, Interoperable, accessible and re-usable) Data collection serving as the supporting information for the submitted article.
2 citations
No usage information was reported.
https://doi.org/10.14469/hpc/3702 Cite

DFT data as per Table S5 (M06-2X)

Charles ROMAIN
Results published via Imperial College London
DFT data as per Table S5 (M06-2X)
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3827 Cite

The \"White City Trio\": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated).

Henry Rzepa
Results published via Imperial College London
Computed mechanistic pathways using Gaussian 16.
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/4598 Cite

Presentation at \"Harnessing FAIR Data\"

Charles ROMAIN
Results published via Imperial College London
Researcher lightening talk and poster presented at "Harnessing FAIR data" event organised by SES Open, QMUL and UCL at London (03/09/2018)
3 citations
No usage information was reported.
https://doi.org/10.14469/hpc/4693 Cite

Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent.

Henry Rzepa
Results published via Imperial College London
Gaussian 16 calculations
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4713 Cite

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