808 Works

4bc, Methyl 1-(4-chlorophenyl)aziridine-2-carboxylate

Silvia Diez-Gonzalez
Results published via Imperial College London
Data for aziridine 4bc
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7045 Cite

6ia, 1,1'-{5-[(Mesitylamino)methyl]-D2-pyrazolin-3,5-diyl}bis(ethan-1-one)

Silvia Diez-Gonzalez
Results published via Imperial College London
Data for pyrazoline 6ia
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7050 Cite

6ja, Methyl 3-{[(3,5-diacetyl-D2-pyrazolin-5-yl)methyl]amino}thiophene-2-carboxylate

Silvia Diez-Gonzalez
Results published via Imperial College London
Data for pyrazoline 6ja
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7051 Cite

10nf, 4-{4-[2-(Phenylsulfonyl)ethyl]-1H-1,2,3-triazol-1-yl}benzonitrile

Silvia Diez-Gonzalez
Results published via Imperial College London
Data for triazole 10nf
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7059 Cite

3nd', 4-(5-Acetyl-5-methyl-D2-1,2,3-triazolin-1-yl)benzonitrile

Silvia Diez-Gonzalez
Results published via Imperial College London
Data for triazoline 3nd'
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7062 Cite

Michael 1,4 addition, Reactant wB97XD/Def2-TZVPP with one formyl group replaced by nitro G = -606.769958

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/7064 Cite

6ca: 1,1'-(5-{[(4-Methoxyphenyl)amino]methyl}-D2-pyrazolin-3,5-diyl)bis(ethan-1-one)

Silvia Diez-Gonzalez
Results published via Imperial College London
Data for pyrazoline 6ca
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7067 Cite

6dc: Dimethyl 5-{[(4-isopropylphenyl)amino]methyl}-D2-pyrazolin-3,5-dicarboxylate

Silvia Diez-Gonzalez
Results published via Imperial College London
Data for pyrazoline 6dc
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7071 Cite

4dc: methyl 1-(4-isopropylphenyl)aziridine-2-carboxylate

Silvia Diez-Gonzalez
Results published via Imperial College London
Data for aziridine 4dc
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7072 Cite

4ec: methyl 1-(3-(trifluoromethyl)phenyl) aziridine-2-carboxylate

Silvia Diez-Gonzalez
Results published via Imperial College London
Data for aziridine 4ec
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7074 Cite

Michael 1,4 addition, Reactant wB97XD/Def2-TZVPP with one formyl group replaced by methoxy G = -516.742828

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/7076 Cite

I24 b3lyp+GD3BJ/Def2-TZVPPD+PP + water, constrained to 74.1

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/7101 Cite

Michael 1,4 addition, G = TS2, S-C formation, wB97XD/Def2-TZVPP Tolylthio 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/7106 Cite

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

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/7110 Cite

Imperial College London YouGov Covid 19 Behaviour Tracker Data Hub

Sarah Jones
Results published via Imperial College London
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,...
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7118 Cite

C2 CCSD(T)/Def2-SVP/DCM E = -75.6569884, G = -75.671046

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/7170 Cite

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

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/7196 Cite

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

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/7197 Cite

The strongest bond in the universe: revisited ten years on.

Henry Rzepa
Results published via Imperial College London
CCSD(T)/Def2-TZVPP calculations
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7214 Cite

Compound 1B

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/7229 Cite

Compound 7B

Henry Rzepa
Results published via Imperial College London
Gausian 16 calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7242 Cite

Window artwork

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6622 Cite

Benzene 7A1g UCCSD/Def2-SVP Kekule B2u mode = 1361 cm-1

Henry Rzepa
Results published via Imperial College London
Gaussian 16 calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6632 Cite

CBD 5B1g Quintet Def2-TZVPP Kekule mode B2g 1177 cm-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/6636 Cite

Benzene 1A1g CCSD/Def2-TZVPP Kekule B2u mode = 1309 cm-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/6646 Cite

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

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