Gaussian Job Archive for C8H13ClN2O4
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
Materials Literature
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Gaussian Job Archive for C42H46N6O6
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
Gaussian Job Archive for ClH9O4
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
Superhydrophobic hybrid micro-nanocomposites for non-stick and self-cleaning coatings
A hybrid micro-nanocomposites suspension was prepared in a simple and economically approachable way using lotus leaf powder/polymethylhydroxysiloxane/phenyl-substituted silica ormosil. The suspension was coated on a glass or a laminating film at various spin coating speeds (500, 1000, and 2000 rpm). Surface properties…
Additional file 1: of Identification of potential mutations and genomic alterations in the epithelial and spindle cell components of biphasic synovial sarcomas using a human exome SNP chip
The summary of 336 differentiated data of SNP. (XLSX 91Â kb)
Gaussian Job Archive for C7H5ClO3
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
Small and efficient basis sets for the evaluation of accurate interaction-induced linear and non-linear electric properties in model hydrogen-bonded complexes
Interaction-induced electric dipole moment, polarisability and first hyperpolarisability are investigated in model hydrogen-bonded clusters built of hydrogen fluoride molecules organised in three linear chains parallel to each other. The properties are evaluated within the finite field approach, using the second order…
MOESM1 of High-quality and universal empirical atomic charges for chemoinformatics applications
Additional file 1: Table S1. List of training set molecules, including their NSC numbers and summary formulas.
Data set for "Extending proteochemometric modeling for unraveling the sorption behavior of compound- soil interaction"
Data set for "Extending proteochemometric modeling for unraveling the sorption behavior of compound- soil interaction"
Micro-/macro-responses of a ferroelectric single crystal with domain pinning and depinning by dislocations
Phase field simulations are conducted to investigate the micro-structural signature and the macro-response of a ferroelectric single crystal with domain pinning and depinning phenomena bydislocation arrays. It is shown that due to the presence of the dislocation arrays, a domain withpolarizations antiparallel to an ap…
Grid convergence of PyGBe with protein G B1 D4
This file bundle contains data, running script and final plot of grid-convergence study for protein G B1 D4' near a charged surface. The running script invokes the bioelectrostatics solver (PyGBe) with the given input data, computes the extrapolated value of solvation plus surface energy (with Richardson extrapolation…
Small and efficient basis sets for the evaluation of accurate interaction-induced linear and non-linear electric properties in model hydrogen-bonded complexes
Interaction-induced electric dipole moment, polarisability and first hyperpolarisability are investigated in model hydrogen-bonded clusters built of hydrogen fluoride molecules organised in three linear chains parallel to each other. The properties are evaluated within the finite field approach, using the second order…
#Ferguson1.8-1.12.xlsx
Twitter data on #Ferguson. See Project Descritpion for details.
Mapped solution of microplastic mass based on Van Sebille model
csv file for the map shown in Figure 3f of Van Sebille et al (2015), ERL. See also the associated lon, lat and area fields.
Additional file 5: of De novo sequencing and assembly analysis of transcriptome in the Sodom apple (Calotropis gigantea)
Primers for Real-Time PCR analysis. Primers were designed using primer premier program (version 5.0). (XLS 20Â kb)
Additional file 4: Table S3. of Transcriptomic analyses of regenerating adult feathers in chicken
Transcriptome Expression Data. Table of mapped reads to Galgal4 transcripts for all 15 data sets. FPKM (Fragments per kilobase of exon per million fragments mapped): normalized transcript abundance values for each gene in the indicated tissues. (CSV 1314Â kb)
Additional file 2: Table S1. of Major differential gene regulation in Coxiella burnetii between in vivo and in vitro cultivation models
List of genes differentially regulated in vivo and cell-free culture with respect to cell culture in vitro model of 602 strain, after passing statistical significance filter and showing more than two fold change in expression. All the genes are arranged based on COG functions. A positive value indicates that the gene…
Gaussian Job Archive for C13H24AlLiO3
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
1p H2AK119u1
Red is RNA FISH using a probe against XIST RNA. Green is an anti-H2AK119u1 antibody. Blue is DAPI. These images were used to calculate data shown in Table 2.
Computational characterization of Cu(I)-catalyzed reactions - geometry optimizations.
Optimization: inputs and outputs. Computations were performed using Firefly 8.0 (Alex Granovsky http://classic.chem.msu.su/gran/firefly/index.html) Excel table and coordinates in .xyz format are available at dx.doi.org/10.6084/m9.figshare.2073322