1,432 Works

MALDI-ToF spectrum

Charles ROMAIN
Results published via Imperial College London
Visualisation of a MALDI-ToF spectrum from a csv file using Plotly
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7846 Cite

Cl(-) + CHMeBr = ClCHMe + Br(-) Methanol

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/7901 Cite

C2 Def2-TZVPPD G = -75.800442

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/7905 Cite

10 Scented optrot

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/7964 Cite

Molnupiravir, oxime form G = -1197.919711 DG = -0.85

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/7980 Cite

Molnupiravir, enol form G = -1197.891638

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/7981 Cite

Deltamethrin, S,R,R G = -6278.769188

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/8007 Cite

OH.3H2O 6-311++G(d,p/SCRF=water E = -305.305881, G = -305.261518. Total for 9H2O = -840.708994

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/8010 Cite

Dimethyl ketal hydrolysis using water, hemiacetal intermediate G = -576.709340

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/8040 Cite

A tutorial problem in stereoelectronic control. The Tiffeneau-Demjanov rearrangement as part of a prostaglandin synthesis.

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8066 Cite

A tutorial problem in stereoelectronic control. The Tiffeneau-Demjanov rearrangement as part of a prostaglandin synthesis.

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8065 Cite

PhICC + CCCCIPh, branched mode to produce C5 chain, anti, G = -1286.077648

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/7763 Cite

GADMOO, Na => K, I4 unit (symmetrical) E = -29905.1426773 I-I 3.298

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/7789 Cite

PhBrCC + CCBrPh 1,2, Def2-SVPD/SCRF=DCM, -TS, G = -5762.262426, DG = 13.3

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/7788 Cite

PhICC + CCCCCCCCIPh 1,2 -TS Def2-SVPD/CPCM=DCM, G = -1438.194739, DG = 24.1

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/7772 Cite

Ph-cho-Stevens, TS1, 1,2 with retention \"forbidden\", RHF, Def2-SVP, G = -596.755086, DG = 48.2

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/7842 Cite

Phenylethylbromide + Chloride, Walden inversion, G = -3344.674585

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/7910 Cite

Phenylethylbromide + Chloride, Walden inversion, G = -3344.674585, 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/7922 Cite

Query builder for metadata search : NMR data

Charles ROMAIN
Results published via Imperial College London
This form enables metadata searching using DataCite Search (http://commons.datacite.org). It will search for metadata assigned to a DOI (PID) using the DataCite Metadata Schema 4.3 (DOI: https://doi.org/10.14454/7xq3-zf69
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/7992 Cite

Molnupiravir, hydroxylamine tautomer G = -1197.918549

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/7988 Cite

IR Data

Richard Yuze Kong
Results published via Imperial College London
IR Spectra
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8014 Cite

Coordinates

Richard Yuze Kong
Results published via Imperial College London
Calculated structures.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8015 Cite

Deltamethrin 2, 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/8023 Cite

Dimethyl ketal hydrolysis using water, 8-ring TS2, enol to hemiacetal Def2-TZVPPD G = -577.348278

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/8050 Cite

A tutorial problem in stereoelectronic control. The Tiffeneau-Demjanov rearrangement as part of a prostaglandin synthesis.

Henry Rzepa
Results published via Imperial College London
This reaction emerged a few years ago (thanks Alan!) as a tutorial problem in organic chemistry, in which students had to devise a mechanism for the reaction and use this to predict the stereochemical outcome at the two chiral centres indicated with *. It originates in a brief report from R. B. Woodward’s group in 1973 describing a prostaglandin synthesis,[1] the stereochemical outcome being crucial. Here I take a look at this mechanism using computation.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8067 Cite

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