1,426 Works

Me2O-CC reactant G = -230.981773, *2 = -461.963546

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/8271 Cite

Py-CC 1,2-dimerisation, Def2-TZVPPD, reactant, G = -324.286085

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/8238 Cite

MeI-CC 1,2-dimerisation, Def2-TZVPPD, G = -827.34593, IRC, reverse

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/8265 Cite

Me2S-CC-OPh 1,2 Def2-TZVPPD, TS, 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/8283 Cite

H reactant extension (16)

Natnicha Limpaitoon
Results published via Imperial College London
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1323.6392
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8301 Cite

Et TS4 (28)

Natnicha Limpaitoon
Results published via Imperial College London
TS4, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1402.1559, ΔΔG = 3.83
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8292 Cite

H TS4 (26)

Natnicha Limpaitoon
Results published via Imperial College London
TS4, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1323.6255, ΔΔG = 8.60
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8294 Cite

Et TS3 (23)

Natnicha Limpaitoon
Results published via Imperial College London
TS3, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1402.1519, ΔΔG = 6.34
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8298 Cite

iPr reactant extension (19)

Natnicha Limpaitoon
Results published via Imperial College London
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1441.4257
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8304 Cite

tBu reactant extension (20)

Natnicha Limpaitoon
Results published via Imperial College London
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1480.6874
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8305 Cite

MeI-CC, G = -413.690077

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/8248 Cite

Colistin kills bacteria by targeting lipopolysaccharide in the cytoplasmic membrane - primary data for all experiments described in the manuscript

Andrew Edwards & Akshay Sabnis
Dataset published via Dryad
Colistin is an antibiotic of last resort, but has poor efficacy and resistance is a growing problem. Whilst it is well established that colistin disrupts the bacterial outer membrane by selectively targeting lipopolysaccharide (LPS), it was unclear how this led to bacterial killing. We discovered that MCR-1 mediated colistin resistance in Escherichia coli is due to modified LPS at the cytoplasmic rather than outer membrane. In doing so, we also demonstrated that colistin exerts bactericidal...
1 citation
76 views
17 downloads
https://doi.org/10.5061/dryad.98sf7m0hh Cite

A tutorial problem in stereoelectronic control. The Tiffeneau-Demjanov rearrangement as part of a prostaglandin synthesis.

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8065 Cite

Me2S-CC 2nd stage wB97XD/Def2-TZVPPD SCRF=DCM, G =-1108.115085 (50.9 lower than TS1) IRC, phase=(1,2)

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/8141 Cite

Me2S-CC-OPh 1,2 Def2-SVPD Reactant G = -860.176413

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/8145 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

MeCl-CC 1,1-Dimerisation Def2-TZVPPD/SCRF=DCM 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/8158 Cite

Et reactant (2)

Natnicha Limpaitoon
Results published via Imperial College London
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1634.188005
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8103 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

Me2Te-CC wB97XD/Def2-TZVPPD, SCRF=DCM, G = -423.940516 (isolated -423.764219 = 110.7) Me2Te+CC+ Me2TeCC =-847.704735

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/8115 Cite

Me2Te wB97XD/Def2-TZVPPD, SCRF=DCM, G -347.884337

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/8116 Cite

Toluene-CFCl3-MP2-opt

Alexandre Dumon
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8442 Cite

VI-Ag+

Charles ROMAIN
Results published via Imperial College London
Gaussian calculations (wB97xD/def2-SVP)
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8737 Cite

cisB-I-Ag+ (M062X/def2-SVP)

Charles ROMAIN
Results published via Imperial College London
(M062X/def2-SVP)
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/8759 Cite

test with wfn and wfx

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/8643 Cite

Registration Year

  • 2021
    1,426

Resource Types

  • Dataset
    1,426

Affiliations

  • Imperial College London
    1,426
  • University of Cambridge
    7
  • University College London
    4
  • Birkbeck, University of London
    4
  • University of Exeter
    3
  • Estación Biológica de Doñana
    2
  • Vrije Universiteit Amsterdam
    2
  • Zhejiang University
    2
  • University of Sussex
    2
  • Stanford University
    2

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