1,432 Works

G2J con/ant IRC

Henry Rzepa
Gaussian Calculation

PhICC + H-CHCl2 1,1-TS, G = -1564.345413, ΔG = 38.7, IRC

Henry Rzepa
Gaussian Calculation

R-substructure-10g conf 1

Alan Armstrong
Gaussian Calculation

(S)-phenylethylbromide optrot -151

Henry Rzepa
Gaussian Calculation

(R)-phenylethylchloride, optrot +149

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

2-ethoxyphenyl tetracosanoate

Lucia Hughes
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...

DCM + CC, triplet Def2-TZVPPD 2

Henry Rzepa
Gaussian Calculation

Dimethyl ketal hydrolysis using hydroxide anion, 8-ring Def2-SVP IRC

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

NMR spectrum

Charles ROMAIN
NMR data visualisation from a csv file using Plotly

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

Henry Rzepa
Gaussian 16 calculations

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

Wax-oil Lubricants Data

Kian Kun Yap
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...

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

Henry Rzepa
Gaussian Calculation

Section 5 DFT ES

Zoe Jeffers
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.

Corrected TS5 Step 2

Cheryl Xiao Ying Kok
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

MP2 Ground State Optimization Formatted Checkpoint Files

Zoe Jeffers
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.

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

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

a short description

Christopher Cave-Ayland
Gaussian 16 calculation

Computational catalysis: mechanistic reality checks.

Henry Rzepa

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
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    3
  • Estación Biológica de Doñana
    2
  • Zhejiang University
    2
  • University of Sussex
    2
  • University of Notre Dame
    2
  • University of Georgia
    2