1,432 Works

G2J con/ant 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/7804 Cite

PhICC + H-CHCl2 1,1-TS, G = -1564.345413, ΔG = 38.7, 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/7800 Cite

R-substructure-10g conf 1

Alan Armstrong
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7861 Cite

(S)-phenylethylbromide optrot -151

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/7912 Cite

(R)-phenylethylchloride, optrot +149

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/7913 Cite

DCM + CC, triplet, CCSD/Def2-SVPD TS

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/7977 Cite

2-ethoxyphenyl tetracosanoate

Lucia Hughes
Results published via Imperial College London
Experimental Details A total of 30 mL acetonitrile, DMAP (0.1 g, 0.5 mmol), EDC.HCl (1.3 g, 6.5 mmol), lignoceric acid (0.7 g), guaethol (2.0 g) were heated and stirred under reflux, starting at 92 0C and finishing at 100 0C, for 2 hours. Then overnight at room temperature, and for a further 40 mins at 92 0C to 100 0C. After approximately 14 hrs of stirring, there was 10% conversion to the ester. Samples of...
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7997 Cite

DCM + CC, triplet Def2-TZVPPD 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/8028 Cite

Dimethyl ketal hydrolysis using hydroxide anion, 8-ring Def2-SVP 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/8031 Cite

(CO)3MnCCMn(CO)3 (2-) dimer C2 G = -3057.949736 DG = -15.9

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/8061 Cite

PhAtCC + CCAtPh 1,2 -TS C2h, G = -1139.591210

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/7790 Cite

PhICC + CCCCIPh, branched mode to produce C5 chain, syn G = -1286.086804

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/7766 Cite

NMR spectrum

Charles ROMAIN
Results published via Imperial College London
NMR data visualisation from a csv file using Plotly
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7850 Cite

DCM + CC, CCSD/Def2-SVPD/SCRF=DCM. G = -1033.825497

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/7973 Cite

Deltamethrin, S,R,R G = -6278.769188 TD(nstates=100)

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/8018 Cite

Dimethyl ketal hydrolysis using water, 8-ring Hemiketal intermediate, anomer! Def2-TZVPPD G = -577.401810

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/8052 Cite

Wax-oil Lubricants Data

Kian Kun Yap
Results published via Imperial College London
Prolonged use of tight-fitting PPE among COVID-19 medics leads to skin injuries which is contributed by the shear or static friction at the contact interface. As a solution, we investigated various wax-oil lubricant formulations to find the best lubricant which can provide lubricity for up to four hours. To evaluate the performance of these lubricants, in-vivo friction measurements were conducted by sliding a polydimethylsiloxane ball against the volar forearms to simulate the skin-PPE interface. This...
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8076 Cite

NFe(CO)3 (+) freq, G = -1658.042554, 2G = -3,316.085108

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/8075 Cite

Section 5 DFT ES

Zoe Jeffers
Results published via Imperial College London
wB97XD/DGTZVP TD-DFT calculation log files from wB97XD/DGTZVP geometries for 6-15E and 6-15C. Two log files each- one calculating only singlets, the other singlets and triplets.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8356 Cite

Corrected TS5 Step 2

Cheryl Xiao Ying Kok
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8338 Cite

CC wB97XD/Def2-SVPD SCRF=DCM, G = -75.791996

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/8149 Cite

MP2 Ground State Optimization Formatted Checkpoint Files

Zoe Jeffers
Results published via Imperial College London
MP2 Ground State Optimization Formatted Checkpoint Files. Files named in line with README.txt file in the collection. All files uploaded as a single zip due to size constraints.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8392 Cite

A NICE combination for predicting hospitalisation at the Emergency Department: a European multicentre observational study of febrile children

Tisham De
Results published via Imperial College London
A NICE combination for predicting hospitalisation at the Emergency Department: a European multicentre observational study of febrile children
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8162 Cite

a short description

Christopher Cave-Ayland
Results published via Imperial College London
Gaussian 16 calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8563 Cite

Computational catalysis: mechanistic reality checks.

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8390 Cite

Registration Year

  • 2021
    1,432

Resource Types

  • Dataset
    1,432

Affiliations

  • Imperial College London
    1,432
  • University of Cambridge
    4
  • University of Oxford
    4
  • Yale University
    3
  • University of Exeter
    3
  • Estación Biológica de Doñana
    2
  • Zhejiang University
    2
  • University of Sussex
    2
  • University of Notre Dame
    2
  • University of Georgia
    2

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