1,646 Works

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

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/371 Cite

No description

Matthew Harvey
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/413 Cite

No description

Matthew Harvey
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/416 Cite

No description

Matthew Harvey
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/418 Cite

No description

Matthew Harvey
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/420 Cite

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

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/383 Cite

SOBWAH, XeF5 wfn DZP anion

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/664 Cite

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

Tom Vogwill, Robyn L. Phillips, Danna R. Gifford & R. Craig MacLean
Dataset published via Dryad
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...
1 citation
206 views
17 downloads
https://doi.org/10.5061/dryad.640j4 Cite

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

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/717 Cite

Chemical Science and Data Repository Design

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/646 Cite

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

Henry Rzepa
Results published via Imperial College London
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.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/935 Cite

B_isoTS_CF3_1 (ts)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/899 Cite

isoEa_Product_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/900 Cite

Eb_Reactant_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/902 Cite

TS1_enolate_3 (opt modred)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/908 Cite

12-epoxide product freq

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/679 Cite

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

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/680 Cite

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

Henry Rzepa
Results published via Imperial College London
Query for use with Conquest software and the CSD database
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/673 Cite

TS2Berry_enolate_4 (opt modred bonds and angle)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/671 Cite

TS1_enolate_1 (opt modred)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/669 Cite

braddock

Henry Rzepa
Results published via Imperial College London
Portal project
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/344 Cite

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
Dataset published via Dryad
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...
1 citation
125 views
5 downloads
https://doi.org/10.5061/dryad.3rt26 Cite

Tethered Simmons-Smith binuclear TS

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/408 Cite

CpTiCh 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/388 Cite

C_toluene_Reactant_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/676 Cite

Registration Year

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  • Imperial College London
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