808 Works

Molecules of the year 2019: Hexagonal planar crystal structures.

Henry Rzepa
Conquest search queries.

Codebook_MOFICHE_may2019_imp_antibiotics

Tisham De
Codebook of dataset: description of variables and values

Step B in ozonolysis mechanism, IRC phase=2,9

Henry Rzepa
Gaussian Calculation

A.Hassan Thesis

Amira Hassan
Data included from Chapter 4: Targeted DamID experiments results including: Peaks called for Cap-G, Peaks called for Lola-N and GO Analysis performed Data included from Chapter 5: RNAseq experiments, differential gene expression analysis results,

Willgerodt reactant (zwitterion) G = -994.487744

Henry Rzepa
Gaussian Calculation

Willgerodt Int2 G = -994.459625

Henry Rzepa
Gaussian Calculation

Willgerodt TS1 G = -994.444940 DG3BJ G = -994.508737 DG = 27.9

Henry Rzepa
Gaussian Calculation

Willgerodt TS2 G = -994.460005 DG = 17.4 GD3BJ G = -994.525430 DG = 17.4

Henry Rzepa
Gaussian Calculation

Willgerodt Int2 (protonated) G = -994.966716 DG = 22.4

Henry Rzepa
Gaussian Calculation

GADMOO, Na => K, I4 unit (symmetrical) E = -29905.1166897 I-I 3.341

Henry Rzepa
Gaussian Calculation

Willgerodt TS3 (final 1,2-H shift) DG3BJ G = -994.485324 DG = 42.6 IRC forward

Henry Rzepa
Gaussian Calculation

Willgerodt-Kindler TS2 Full + NH3 (closed) G = -1338.106005

Henry Rzepa
Gaussian Calculation

Willgerodt-Kindler Int1 Full + NH3 G = -1338.184935 DG = 9.3

Henry Rzepa
Gaussian Calculation

Willgerodt-Kindler Int4 Full + NH3 G = -1338.163051 DG = 23.0

Henry Rzepa
Gaussian Calculation

Lukas mechanism, neutral system IRC

Henry Rzepa
Gaussian Calculation

1-(2-isopropyl-5-methylphenoxy)-3-(p-tolyl)propan-2-one

Nicholas Price
A collection of data for our first year synthesis labs involving the synthesis of a novel ester. The ester synthesised being 1-(2-isopropyl-5-methylphenoxy)-3-(p-tolyl)propan-2-one. In the NMR data there is a hexane peak, indicating that the solvent had not fully dissolved.

2-methoxyphenyl-2-(4-methoxyphenyl)acetate

Karim Fenelon
Possible guaiacol and 4-methoxyphenylacetic acid impurity

2-methoxyphenyl-2-cyclopentylacetate

Afaaf Azreen
Ethyl acetate impurity

Hydrophilic interaction chromatography mass-spectrometry in urine

Oliver Robinson
The NPCs optimised Hydrophilic interaction chromatography (HILIC, denoted H in NPC assays), provides enhanced separation of small, highly polar molecules, ionised in both positive mode.

reaction of guaiacol and geranic acid

Chenyang Zheng
making an ester from guaiacol and geranic acid

4-allyl-2-methoxyphenyl 4-methylcyclohexane-1-carboxylate

Ryota Nakao
Synthesised Ester

Michael 1,4 addition Final product wB97XD/Def2-TZVPP after TS3 G = -515.589136

Henry Rzepa
Gaussian Calculation

Michael 1,4 addition Zwitterionic intermediate Int1 wB97XD/Def2-TZVPP after initial PT G = -515.580485

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2020
    808

Resource Types

  • Dataset
    808

Affiliations

  • Imperial College London
    808
  • 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