1,426 Works

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

Me2S-CC-OPh 1,2 Def2-TZVPPD, TS, IRC

Henry Rzepa
Gaussian Calculation

H reactant extension (16)

Natnicha Limpaitoon
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1323.6392

Et TS4 (28)

Natnicha Limpaitoon
TS4, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1402.1559, ΔΔG = 3.83

H TS4 (26)

Natnicha Limpaitoon
TS4, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1323.6255, ΔΔG = 8.60

Et TS3 (23)

Natnicha Limpaitoon
TS3, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1402.1519, ΔΔG = 6.34

iPr reactant extension (19)

Natnicha Limpaitoon
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1441.4257

tBu reactant extension (20)

Natnicha Limpaitoon
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1480.6874

MeI-CC, G = -413.690077

Henry Rzepa
Gaussian Calculation

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

Andrew Edwards & Akshay Sabnis
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...

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

Et reactant (2)

Natnicha Limpaitoon
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1634.188005

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...

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

Toluene-CFCl3-MP2-opt

Alexandre Dumon
Gaussian Calculation

VI-Ag+

Charles ROMAIN
Gaussian calculations (wB97xD/def2-SVP)

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

Charles ROMAIN
(M062X/def2-SVP)

test with wfn and wfx

Christopher Cave-Ayland
Gaussian 16 calculation

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