Imperial College London

BL.IMPERIAL

8,254 Works

1,4 shift with N-Me, 2H2O + HCl + acetyl, Diazo Product G=-1049.188500

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5957 Cite

1,4 shift using guanidine, p-Cl-Ph, reactant G=-1292.237934

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5988 Cite

12b with dispersion, rotamer, G=-879.326725

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6007 Cite

[Embargoed]

Sebastian Green
Work published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5941 Cite

DFT calculations for model systems for cycloaddition/cycloelimination reactions: Triazolines

Henry Rzepa
Results published via Imperial College London
Gaussian calculations
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5969 Cite

DFT calculations for model systems for cycloaddition/cycloelimination reactions: TS3 (second cycloaddition of the diazocompound with the second equivalent of alkene to yield the final pyrazoline)

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/5973 Cite

XEVJIR, CH...O short interaction B3LYP+GD3BJ packed WFN

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5944 Cite

1,4 shift with 2H2O + HCl, p-Cl-Ph-N + acetyl N-N cleavage TS G=-1700.584621

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5978 Cite

Proposed exploitation of DataCite metadata schema for Chemistry metadata registration

Henry Rzepa
Results published via Imperial College London
An XML description of chemical metadata in a form suitable for registration with DataCite deriving from raw NMR spectrometer datasets. The metadata highlighted in red is presumed to be derived from a workflow analysis of the raw spectrometer data (identified as file 1 in the metadata). Either the ORE retrieval or the ULR associated with the relationType="HasPart" can be used to directly retrieve the file from which the metadata has been derived. An example of...
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/5982 Cite

A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles.

Henry Rzepa
Results published via Imperial College London
In the pipeline reports on an intriguing new ring system acting as an isostere for morpholine. I was interested in how this ring system might function electronically and so I delved into the article.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5990 Cite

1,4 shift using guanidine, p-Cl-Ph-N, TS G= -1292.225269 IRC

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5980 Cite

NMR spectra for borane salts

Nicholas Phillips
Results published via Imperial College London
NMR spectra for borane salts
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6002 Cite

1,4 shift using two cholines, p-Cl-Ph, reactant G=-2665.136964

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6005 Cite

Metadata. Why?

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5938 Cite

NMR spectra for neutral boranes

Nicholas Phillips
Results published via Imperial College London
NMR spectra for neutral boranes
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6025 Cite

Metal-Free 1,2,3-Triazole Synthesis in Deep Eutectic Solvents

Silvia Diez-Gonzalez
Results published via Imperial College London
NMR & crystallographic data for reported triazolines and triazoles
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6043 Cite

C14 CCSD/6-31G(d) Kekule mode = -2463 cm-1

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6068 Cite

C10 B3LYP+GD3BJ/Def2-TZVPP Kekule mode = 1334 cm-1

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6072 Cite

C18 MP2/6-31G(d) Kekule mode = 20444 cm-1

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6051 Cite

C10 MP2/Def2-TZVPP Kekule mode = 2829 cm-1

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6073 Cite

C6 B3LYP+GD3BJ/Def2-TZVPP Kekule mode = 1300 cm-1

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6078 Cite

C6 CCSD/Def2-TZVPP Kekule mode =1020 cm-1

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6088 Cite

C6 PBEQIDH/Def2-TZVPP Kekule mode = 1332 cm-1

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6089 Cite

C18 MP3/6-31G(d) Kekule mode = -15636 cm-1

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6053 Cite

2a, 5-Methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole

Silvia Diez-Gonzalez
Results published via Imperial College London
Data for triazole 2a
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6060 Cite

Registration Year

  • 2019
    8,254

Resource Types

  • Text
    6,686
  • Dataset
    1,110
  • Collection
    172

Affiliations

  • Imperial College London
    7,966

About DataCite

Services

Resources

Community