794 Works

CBD Singlet Di-anion CCSD/Def2-SVP Kekule mode B2g 1283 cm-1

Henry Rzepa
Gaussian Calculation

Benzene 1A1g CCSD/Def2-TZVPP Kekule B2u mode = 1309 cm-1

Henry Rzepa
Gaussian Calculation

HF only, CCSD G =

Henry Rzepa
Gaussian Calculation

[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=2

Henry Rzepa
Gaussian Calculation

[10]-annulene, two electrocyclisations or one cycloaddition? Endo, IRC

Henry Rzepa
Gaussian Calculation

[14] annulene, two electrocyclic reactions or one cycloaddition reaction, Endo WFN

Henry Rzepa
Gaussian Calculation

CFe(CO)3 C3v Wiberg triplet E = -1641.56561986

Henry Rzepa
Gaussian Calculation

Michael 1,4 addition, G = Reactant S-C formation, wB97XD/Def2-TZVPP Tolylthio NH3 G = -994.543630

Henry Rzepa
Gaussian Calculation

Organic Esters for detailed NMR Analysis

Henry Rzepa
1H NMR Spectra and spectrum of organic esters from an undergraduate synthesis laboratory

CH3-I-CC CCSD(T)/Def2-TZVPPD/SCRF=DCM ΔG = -412.837278, ΔΔG = 42.5 + 4.6 = 47.1

Henry Rzepa
Gaussian Calculation

Equilibrium 1+2b+3b@210K (b: R=Me).

Henry Rzepa
NMR spectra for an equilibrium between 1-mesityl-2,2,3-tris(2,4,6-triisopropylphenyl)-2H-trisilirene (1), 1,3-di-tert-butyl-4,4-dimethyl-4,5-dihydro-1H-1,3,2-diazasilol-3-ium-2-ide (2b) and 1',3'-di-tert-butyl-4',4'-dimethyl-1,3,4,4-tetrakis(2,4,6-triisopropylphenyl)spiro[bicyclo[1.1.0]tetrasilane-2,2'-[1,3,2]diazasilolidine] (3b). NOTE: Compound numberings in file names related to a now obsolete scheme and should be disregarded.

Equilibrium 1+2b+3b@300K (b: R=Me).

Henry Rzepa
NMR spectra for an Equilibrium mixture of 1+2b+3b@300K. NOTE: Compound numberings in the file names refer to a now obsolete scheme and should be disregarded. To view the data using MestreNova, download and install an unlicensed version of the program from https://mestrelab.com/download/mnova/ and then download the .mnpub file corresponding to the data you wish to view. This file provides a license for the MestreNova program for that dataset only, exposing the full functionality of the...

Imperial College London YouGov Covid 19 Behaviour Tracker Data Hub

Sarah Jones
This is the data repository 16 April 2020 for the Imperial College London YouGov Covid 19 Behaviour Tracker Data Hub. The Institute of Global Health Innovation (IGHI) at Imperial College London and YouGov Plc have partnered to gather global insights on people’s behaviours in response to COVID-19. The research will cover 29 countries, interviewing around 21,000 people each week. It is designed to provide behavioural analysis on how different populations are responding to the pandemic,...

Michael 1,4 addition, imino replacing carbonyl, S-H-O PT, TS1, IRC

Henry Rzepa
Gaussian Calculation

Novel synthesis of 4-allyl-2-methoxyphenyl pentadecanoate

Huw Pearse
Eugenol (0.8313g, 5.0627 mmol) and pentadecanoic acid (1.357g, 5.598 mmol) were heated under reflux (90 °C) with medium stirring in DMAP (61mg, 0.5 mmol) and EDC.HCl (1.25g, 6.5 mmol) dissolved in acetonitrile (35 mL). After 45 minutes, TLC (eluent: 1-part ethyl acetate to 4-parts hexane) showed no eugenol remained in the flask. The reaction mixture was colourless. The reaction mixture underwent an organic workup: addition of hexane (20 mL) and two washes with hydrochloric acid...

CH3-I-CC CCSD(T)/Def2-TZVPP/SCRF=DCM E = -412.8437462

Henry Rzepa
Gaussian Calculation

Data from: An exploratory study of staff perceptions of shift safety in the critical care unit and routinely available data on workforce, patient and organisational factors

Clare Leon-Villapalos, Stephen J Brett & Mary Wells
Objectives To explore: bedside professional reported (BPR) perceptions of safety in intensive care staff; and the relationships between BPR safety, staffing, patient and work environment characteristics. Design An exploratory study of self-recorded staff perceptions of shift safety and routinely collected data. Setting A large teaching hospital comprising 70 critical care beds. Participants All clinical staff working in adult critical care. Interventions Staff recorded whether their shift felt “safe, unsafe or very unsafe” for 29 consecutive...

CBD 5B1g Quintet Def2-TZVPP Kekule mode B2g 1177 cm-1

Henry Rzepa
Gaussian Calculation

Figure 5 (Wright BMC Biology 2020)

Maxie M Roessler
All primary data files for Figure 5 in Wright et al. BMC Biology 2020.

Figure 6 (Wright BMC Biology 2020)

Maxie M Roessler
Primary data for Figure 7 in Wright et al. BMC Biology 2020.

test

Simon Clifford
test

Lukas mechanism, neutral system IRC

Henry Rzepa
Gaussian Calculation

C2 Quintet CASSCF(8,8, Nroot=1)/Def2QZVPP alter 8 10 5Su G = -75.515111 C=C stretching wavenumber = 980 cm-1

Henry Rzepa
Gaussian Calculation

CBD Singlet Di-anion CCSD/Def2-TZVPP Kekule mode B2g 1216 cm-1

Henry Rzepa
Gaussian Calculation

Identification of hidden population structure in time-scaled phylogenies

Erik Volz, Carsten Wiuf, Yonatan Grad, Simon Frost, Ann Dennis & Xavier Didelot
Population structure influences genealogical patterns, however data pertaining to how populations are structured are often unavailable or not directly observable. Inference of population structure is highly important in molecular epidemiology where pathogen phylogenetics is increasingly used to infer transmission patterns and detect outbreaks. Discrepancies between observed and idealised genealogies, such as those generated by the coalescent process, can be quantified, and where significant differences occur, may reveal the action of natural selection, host population structure,...

Registration Year

  • 2020
    794

Resource Types

  • Dataset
    794

Affiliations

  • Imperial College London
    794
  • University of Oxford
    11
  • University of Cambridge
    4
  • University of Exeter
    4
  • University of Southampton
    3
  • University of Leeds
    3
  • University of Birmingham
    3
  • London School of Hygiene & Tropical Medicine
    2
  • Shell (Netherlands)
    2
  • Ghent University
    2