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 Rzepa11B 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 Ï-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