1,646 Works

11 water 6-311++G(d,p)

Henry Rzepa
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC recalc=all

Henry Rzepa
Gaussian Calculation

SOBWAH, XeF5 wfn DZP anion

Henry Rzepa
Gaussian Calculation

Data from: Divergent evolution peaks under intermediate population bottlenecks during bacterial experimental evolution

Tom Vogwill, Robyn L. Phillips, Danna R. Gifford & R. Craig MacLean
There is growing evidence that parallel molecular evolution is common, but its causes remain poorly understood. Demographic parameters such as population bottlenecks are predicted to be major determinants of parallelism. Here, we test the hypothesis that bottleneck intensity shapes parallel evolution by elucidating the genomic basis of adaptation to antibiotic-supplemented media in hundreds of populations of the bacterium Pseudomonas fluorescens Pf0-1. As expected, bottlenecking decreased the rate of phenotypic and molecular adaptation. Surprisingly, bottlenecking had...

B(NHMe)3 + RCO2H TS TZVPP, no PT

Henry Rzepa
Gaussian Calculation

Chemical Science and Data Repository Design

Henry Rzepa

11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method.

Henry Rzepa
Calculated 11B NMR chemical shifts and measured values. NMR Spectra. Version 11 of the Mestrenova software is required to process these latter files, available from http://mestrelab.com/software/mnova/download/ Download the .mnpub signature file and load it into MestreNova to view the spectra. To view datasets obtained here, Mestrenova need not be licensed.

B_isoTS_CF3_1 (ts)

Bethan Coulson
Gaussian Calculation

isoEa_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

Eb_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

TS1_enolate_3 (opt modred)

Bethan Coulson
Gaussian Calculation

12-epoxide product freq

Henry Rzepa
Gaussian Calculation

12 reactant ...HOMe x-ray conformation methanol Def2-TZVPPD freq

Henry Rzepa
Gaussian Calculation

How does an OH or NH group approach an aromatic ring to hydrogen bond with its π-face?

Henry Rzepa
Query for use with Conquest software and the CSD database

TS2Berry_enolate_4 (opt modred bonds and angle)

Bethan Coulson
Gaussian Calculation

TS1_enolate_1 (opt modred)

Bethan Coulson
Gaussian Calculation

braddock

Henry Rzepa
Portal project

Data from: Detecting evolutionarily significant units above the species level using the Generalized Mixed Yule Coalescent method

Aelys M. Humphreys, Catarina Rydin, Knud A. Jønsson, David Alsop, Leah M. Callender-Crowe & Timothy G. Barraclough
1. There is renewed interest in inferring evolutionary history by modelling diversification rates using phylogenies. Understanding the performance of the methods used under different scenarios is essential for assessing empirical results. Recently we introduced a new approach for analysing broadscale diversity patterns, using the Generalized Mixed Yule Coalescent (GMYC) method to test for the existence of evolutionarily significant units above the species (higher ESUs). This approach focuses on identifying clades as well as estimating rates...

Tethered Simmons-Smith binuclear TS

Henry Rzepa
Gaussian Calculation

CpTiCh 2-

Henry Rzepa
Gaussian Calculation

C_toluene_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

Registration Year

  • 2016
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