1,155 Works

Cumyl ethyl malonate

Henry Rzepa
Ethyl malonyl chloride (234mg, 1.56mmole) was added in one go to a stirred solution of cumyl acohol (227mg, 1.67mmole) and N,N-dimethylaniline (164mg, 1.36mmole) in diethyl ether (2ml). The reaction was exothermic and the mixture went cloudy. After stirring at room temperature over the weekend, the supernatant of the reaction was applied to a column of silica gel and the product eluted with hexane : ethyl acetate (5 : 1) as a sweet-smelling, colourless oil (248mg).

Data from: Effect of culling on individual badger Meles meles behaviour: potential implications for bovine tuberculosis transmission

Cally Ham, Christl A. Donnelly, Kelly L. Astley, Seth Y. B. Jackson & Rosie Woodroffe
1. Culling wildlife as a form of disease management can have unexpected and sometimes counterproductive outcomes. In the UK, badgers (Meles meles) are culled in efforts to reduce badger-to-cattle transmission of Mycobacterium bovis, the causative agent of bovine tuberculosis (TB). However, culling has previously been associated with both increased and decreased incidence of M. bovis infection in cattle. 2. The adverse effects of culling have been linked to cull-induced changes in badger ranging, but such...

Data from: Reducing complexity and unidentifiability when modelling human atrial cells

Charles Houston, Benjamin Marchand, Lukas Engelbert & Chris Cantwell
Mathematical models of a cellular action potential in cardiac modelling have become increasingly complex, particularly in gating kinetics which control the opening and closing of individual ion channel currents. As cardiac models advance towards use in personalised medicine to inform clinical decision- making, it is critical to understand the uncertainty hidden in parameter estimates from their calibration to experimental data. This study applies approximate Bayesian computation to re-calibrate the gating kinetics of four ion channels...

Data from: The role of recombination, niche-specific gene pools and flexible genomes in the ecological speciation of bacteria

Timothy Giles Barraclough & Michael Schmutzer
Bacteria diversify into genetic clusters analogous to those observed in sexual eukaryotes, but the definition of bacterial species is an ongoing problem. Recent work has focused on adaptation to distinct ecological niches as the main driver of clustering, but there remains debate about the role of recombination in that process. One view is that homologous recombination occurs too rarely for gene flow to constrain divergent selection. Another view is that homologous recombination is frequent enough...

Data from: Long-term exposure to higher temperature increases the thermal sensitivity of grazer metabolism and movement

Carl S. Cloyed, Anthony I. Dell, Tracie Hayes, Rebecca L. Kordas & Eoin J. O'Gorman
1. Ecological studies of global warming impacts have many constraints. Organisms are often exposed to higher temperatures for short periods of time, probably underestimating their ability to acclimate or adapt relative to slower but real rates of warming. Many studies also focus on a limited number of traits and miss the multifaceted effects that warming may have on organisms, from physiology to behavior. Organisms exhibit different movement traits, some of which are primarily driven by...

Data from: Coupling of palaeontological and neontological reef coral data improves forecasts of biodiversity responses under global climatic change

Lewis A. Jones, Philip D. Mannion, Alexander Farnsworth, Paul J. Valdes, Sarah-Jane Kelland & Peter A. Allison
Reef corals are currently undergoing climatically-driven poleward range expansions, with some evidence for equatorial range retractions. Predicting their response to future climate scenarios is critical to their conservation, but ecological models are based only on short-term observations. The fossil record provides the only empirical evidence for the long-term response of organisms under perturbed climate states. The palaeontological record from the Last Interglacial (LIG; 125,000 years ago), a time of global warming, suggests that reef corals...

Data from: Progression of cognitive decline before and after incident stroke

Fanfan Zheng, Li Yan, Baoliang Zhong, Zhenchun Yang & Wuxiang Xie
Objective: To determine the trajectory of cognitive decline before and after incident stroke. Methods: By using data from the English Longitudinal Study of Ageing, we studied 9278 nondemented participants with no history of stroke who underwent cognitive assessment at baseline (wave 1), and at least one other timepoint (waves 2 to 7). We used linear mixed models to analyze repeated measures and longitudinal data. Results: Among the 9278 participants (56.8% women, mean age 63.1±10.3 years),...

Joseph Loschmidt: Structural formulae, 1861

Henry Rzepa

(S,S,S), methyl equatorial, N eq +BJ, -1625.871087

Henry Rzepa
Gaussian Calculation

C18 MP2/6-311G(d) Kekule mode = 19885 cm-1

Henry Rzepa
Gaussian Calculation

C18, MP4(FC,SDQ)/6-31G(d) kekule vibration -9496 cm-1

Henry Rzepa
Gaussian Calculation

2b, 4-(5-Methyl-1H-1,2,3-triazol-1-yl)benzonitrile

Silvia Diez-Gonzalez
Data for triazole 2b

2b', 4-(5-Methyl-1H-1,2,3-triazol-1-yl)benzamide

Silvia Diez-Gonzalez
Data for triazole 2b'

3a, 4-Methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole

Silvia Diez-Gonzalez
Data for triazole 3a

C14 B3LYP/Def2-TZVPP Kekule mode = 1059 cm-1

Henry Rzepa
Gaussian Calculation

C14 PBEQIDH/Def2-TZVPP Kekule mode = 2134 cm-1

Henry Rzepa
Gaussian Calculation

C18 CCSD/6-311G(d) SCF=11 Kekule mode = -4310 cm-1

Henry Rzepa
Gaussian Calculation

C14 B3LYP/6-31G(d) Kekule mode = 1115 cm-1

Henry Rzepa
Gaussian Calculation

C6 CCSD(T)/Def2-TZVPP Kekule mode = 1189 cm-1

Henry Rzepa
Gaussian Calculation

C6 MP2/Def2-TZVPP Kekule mode = 1428 cm-1

Henry Rzepa
Gaussian Calculation

C6 MP3/Def2-TZVPP Kekule mode = 923 cm-1

Henry Rzepa
Gaussian Calculation

C10 CASSCF(12,12)/6-31G(d) => 73.3%

Henry Rzepa
Gaussian Calculation

C10 CASSCF(14,14)/6-31G(d) => 65.9%

Henry Rzepa
Gaussian Calculation

C10 CASSCF(10,10)/6-31G(d) => 80.4%

Henry Rzepa
Gaussian Calculation

Test for metadata release

Simon Clifford
Just a test

Registration Year

  • 2019
    1,155

Resource Types

  • Dataset
    1,155

Affiliations

  • Imperial College London
    1,155
  • University of Bristol
    4
  • University College London
    3
  • University of Oxford
    2
  • University of Kansas
    1
  • Plymouth University
    1
  • National Museum of Natural History
    1
  • Huazhong University of Science and Technology
    1
  • Institute of Automation
    1
  • Royal Botanic Gardens
    1