Supporting info for DOI:10.1002/ejoc.201300337 (DFT-D3 dispersion corrections)
Inputs and outputs for the computation of dispersion effects on the intermediates involved in BBr3-catalyzed ether cleavage
Materials Literature
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Syntheses and Crystal Structure of Three Novel Supramolecular Halides/Pseudohalides {(DMB)[Cu2(SCN)4]}n,{(DMB)[Cu(SCN)4]}, and {(DMB)[Ag2(SCN)4]}n Directed by Dicationic Template Possessing C2-Symmetry
Three novel hybrid complexes, namely{(DMB)[Cu2(SCN)4]}n (1), {(DMB)[Cu(SCN)4]} (2), and {(DMB)[Ag2(SCN)4]}n (3), have been synthesized via the self-assembly in DMF–methanol system based on multidentate ligand DMB, {DMB = α, α′- di(3-methylimidozole-1-yl)benzene dichloride}. Single-crystal X-ray diffraction analysis sh…
Gaussian Job Archive for C18H36N2O6Rb(2)
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
Additional file 3: 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
Enrichment analysis of the Wikipathways Pathway of differentiated genes. (HTML 24Â kb)
MOESM2 of Proteomic analysis of the influence of Cu2+ on the crystal protein production of Bacillus thuringiensis X022
Additional file 2. Identification of B. thuringiensis proteins without and with Cu2+ added in the medium and biological replicates.
8p 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.
FracKin data at Old Woman Wash
This file consists of tab-delimited values in five columns, representing input to FracKin.m. The first row provides instructions to FracKin.m. The first value is strike (rhr) of layering and the second value is dip of layering. The following three values must be either 0 or 1: plot as measured (0) vs plot with layerin…
continuous_relative_phase_data
This file contain three sample of patients data: GCO: control group GDI: diabetes group GDN mild: mild diabetes neuropaty group GDN severe: severe diabetes neuropaty group
General Blending Models for Data From Mixture Experiments
We propose a new class of models providing a powerful unification and extension of existing statistical methodology for analysis of data obtained in mixture experiments. These models, which integrate models proposed by Scheffé and Becker, extend considerably the range of mixture component effects that may be described…
Prediction of thermodynamic properties of some polymeric systems using an extended LJ potential-based equation of state up to high temperature–high pressure conditions
In this work, the extended Lennard-Jones potential-based equation of state (ELJ-based EoS) on which the effective near-neighbour pair interactions are LJ (12,6,3) type has been used to predict the specific volume and other thermodynamic properties of some semi-crystalline and liquid polymers and copolymers up to extre…
In vitro and in vivo genotoxic effects of straight versus tangled multi-walled carbon nanotubes
Some multi-walled carbon nanotubes (MWCNTs) induce mesothelioma in rodents, straight MWCNTs showing a more pronounced effect than tangled MWCNTs. As primary and secondary genotoxicity may play a role in MWCNT carcinogenesis, we used a battery of assays for DNA damage and micronuclei to compare the genotoxicity of stra…
EM DQ8_002.PDB
DQ8-DERAA complex. for more details: see note
NiV Spillover Paper
3 Figures and R code for NiV spillover paper in the journal, Transactions of the Royal Society of Tropical Medicine and Hygiene
Computational characterization of Cu(I)-catallyze reactions - geometry optimizations
Optimization: inputs and outputs.
MOESM9 of High-quality and universal empirical atomic charges for chemoinformatics applications
Additional file 9: OpenBabel patch. A patch for OpenBabel, which enables it to use the EEM parameter sets calculated in this paper.
Supporting info for DOI:10.1002/ejoc.201300337 (DFT-D3 dispersion corrections)
Inputs and outputs for the computation of dispersion effects on the intermediates involved in BBr3-catalyzed ether cleavage
2.6 Experimental
Experimental files for compound 2.6.
How to think about Machine Learning: Cheng Soon Ong
Lecture by Cheng Soon Ong about how to think about Machine Learning presented at the Machine Learning for Biology Day at ANU.
NanoPUZZLES ISA-TAB-Nano dataset: Cytotoxicity and physicochemical data for nanomaterials extracted from Murdock et al. 2008 (DOI:10.1093/toxsci/kfm240)
This file is a ZIP archive which contains three different copies of an ISA-TAB-Nano dataset developed within the NanoPUZZLES EU project [http://www.nanopuzzles.eu]. The (meta)data in this dataset were primarily extracted from the following reference, with additional references consulted as indicated in the Investigati…
Gaussian Job Archive for C8H13ClN2O4
Archive of work produced using the resources of the Imperial College High Performance Computing Service.