1,975 Works

Me2S-CC-OPh 1,1 Def2-TZVPPD, TS, G = -860.750788 => -860.773300

Henry Rzepa
Gaussian Calculation

MeF Def2-TZVPPD, G = -139.750770

Henry Rzepa
Gaussian Calculation

MeI-CC 1,2-dimerisation, Def2-TZVPPD, G = -827.345930, IRC, forward

Henry Rzepa
Gaussian Calculation

Me2O-CC 1,1-dimerisation, G = -461.925740, DF = 23.7

Henry Rzepa
Gaussian Calculation

Me TS2 (11)

Natnicha Limpaitoon
TS2, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1594.9213 ΔΔG = 6.65

Ad TS1 (10)

Natnicha Limpaitoon
TS1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1944.723463, ΔΔG = 7.24, ΔΔΔG = 3.29

TS2 (Ad = axial in the six-membered ring transition state)

Natnicha Limpaitoon
Ad = axial in the six-membered ring transition state

H TS3 (21)

Natnicha Limpaitoon
TS3, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1323.6251, ΔΔG = 8.85

TS4 (Ad = axial in the six-membered ring transition state, adamantyl group on lithium alkoxide is replaced with smaller substituents)

Natnicha Limpaitoon
Ad = axial in the six-membered ring transition state, adamantyl group on lithium alkoxide is replaced with smaller substituents

iPr TS4 (29)

Natnicha Limpaitoon
TS4, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1441.4172, ΔΔG = 5.33

torque dataset

Pakorn Uttayopas
This dataset is the experimental data from "Morphological Computation of Haptic Perception of a Controllable Stiffness Probe".

Trash

Feriel Rekhroukh
The reaction of [{(ArNCMe)2CH}Al] (Ar = 2,6-di-iso-propylphenyl, 1) with aryl methyl ethers proceeded with alumination of the sp3 C–O bond by a presumed SN2 pathway. The selectivity of this reaction could be switched by inclusion of a catalyst. In the presence of [Pd(PCy3)2], chemoselective sp2 C–O bond functionalisation was observed. Kinetic isotope experiments and DFT calculations support a catalytic pathway involving the ligand-assisted oxidative addition of the sp2 C–O bond to a Pd---Al intermetallic complex....

Me TS4 (27)

Natnicha Limpaitoon
TS4, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1362.8936, ΔΔG = 5.77

tBu TS4 (30)

Natnicha Limpaitoon
TS4, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1480.6776 , ΔΔG = 6.15

Supplementary Data for 'Adrenal and thyroid function is normal in patients who survive COVID-19'

Sophie Clarke
This research study aimed to assess adrenal and thyroid function in patients who had survived COVID-19. This data contains Supplementary Material (Supplemental Figure 1) for the above research project. We have submitted our manuscript to JCEM for consideration of publication, and are awaiting an outcome.

tBu TS3 (25)

Natnicha Limpaitoon
TS3, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1480.6736, ΔΔG = 8.66

Me reactant extension (17)

Natnicha Limpaitoon
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1362.9028

Et reactant extension (18)

Natnicha Limpaitoon
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1402.162

Me TS3 (22)

Natnicha Limpaitoon
TS3, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1362.8923, ΔΔG = 6.59

The first ever curly arrows. Revisited with some crystal structure mining.

Henry Rzepa

Articles on curly arrows on Henry Rzepa's blog

Henry Rzepa

Self-assembled vesicular nanostructures for bacterial applications

Michael Potter
Antibiotic resistance (ABR) is a serious global health problem necessitating new bactericidal approaches as well as biosensors which can detect bacterial infection. Vesicular nanostructures have shown widespread promise for numerous biomedical applications in drug delivery and biosensing. A recently reported vesicle class composed of amphiphilic Janus dendrimers (AJDs), termed dendrimersomes (DSs), represent a promising system marrying the diverse chemistry of polymers and exact molecular definition of lipids. However, DSs have not yet been explored in...

Human-in-the-loop design with machine learning

Pan Wang
Deep learning methods have been applied in design fields to randomly generate design images. However, these AI generation methods do not consider human cognitive aspects, and the randomly generated results have no human cognitive input. This leads to AI-driven design applications not considering human perception, especially in design applications where perceived qualities are important, such as fashion, graphics, advertising and product appearance. In this thesis, we seek to advance an AI method for generating design...

Multistage analysis in astrostatistics

Xixi Yu
A sequence of statistical analyses often needs to be conducted by different groups of researchers where the output of each analysis feeds into subsequent analyses. The statistical and systematic uncertainties of estimated quantities, especially high dimensional quantities, are hard to quantify and difficult to carry forward into subsequent analyses. In practice, uncertainty is often ignored and the estimated quantities are often treated as fixed and known, leading to erroneous interpretation of the data and underestimation...

The i²Snake robot for endoscopic surgery

Pierre Tom Remy Raoul Berthet-Rayne
Minimally invasive surgery and more specifically endoscopic surgery is a surgical technique aiming to improve patient treatment and recovery by using natural orifices rather than incisions. However, this is at the cost of increased complexity for the surgeon and limits the number of procedures that can be performed. The recent introduction of robotic technology in the operating room has allowed to overcome most of the challenges faced during minimally invasive surgery, but further research needs...

Registration Year

  • 2021
    1,975

Resource Types

  • Dataset
    1,092
  • Text
    774
  • Collection
    107
  • Image
    1
  • Other
    1

Affiliations

  • Imperial College London
    1,975
  • University of Cambridge
    4
  • University of Exeter
    4
  • Yale University
    3
  • University of Oxford
    3
  • Estación Biológica de Doñana
    2
  • Zhejiang University
    2
  • University of Sussex
    2
  • University of Notre Dame
    2
  • University of Georgia
    2