Smoke chemistry
The file contains the concentrations of 58 harmful and potentially harmful constituents measured in aerosols from 3R4F and the pMRTP.
Materials Literature
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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
MOESM6 of High-quality and universal empirical atomic charges for chemoinformatics applications
Additional file 6: Charge details. Values of partial atomic charges (represented as tables and as graphs) for all tested EEM parameter sets on the testset.
Molecular docking and dynamics simulations on the interaction of cationic porphyrin–anthraquinone hybrids with DNA G-quadruplexes
A series of cationic porphyrin–anthraquinone hybrids bearing either pyridine, imidazole, or pyrazole rings at the meso-positions have been investigated for their interaction with DNA G-quadruplexes by employing molecular docking and molecular dynamics simulations. Three types of DNA G-quadruplexes were utilized, which…
Software to calculate the magnetocaloric effect in second-order magnetic phase transition materials
With this code, written in Scilab, the user can calculate the magnetic entropy change and refrigerant capacity of a material with second-order magnetic phase transition. It uses as input the isothermal magnetization vs. magnetization curves placed in the same file with three columns: the first one is for temperatures,…
Gaussian Job Archive for C8H4O3
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
Multiscale characterization of dislocation processes in Al 5754
Multiscale characterization was performed on an Al–Mg alloy, Al 5754 O-temper, including in situ mechanical deformation in both the scanning electron microscope and the transmission electron microscope. Scanning electron microscopy characterization showed corresponding inhomogeneity in the dislocation and Mg distribut…
Influence of CdSe quantum dot on molecular/ionic relaxation phenomenon and change in physical parameters of ferroelectric liquid crystal
Spherical cadmium selenide (CdSe) quantum dots (QDs), capped with octadecylamine, dispersed in ferroelectric liquid crystal (FLC), can remarkably alter the electro-optical (E-O) parameters (material parameters) of the host compound. Here we present an E-O, dielectric, surface anchoring and fluorescence study demonstra…
MOESM4 of Proteomic analysis of the influence of Cu2+ on the crystal protein production of Bacillus thuringiensis X022
Additional file 4. Functional classification of proteins identified from strain X022 with Cu2+ added in themedium.
MOESM3 of Proteomic analysis of the influence of Cu2+ on the crystal protein production of Bacillus thuringiensis X022
Additional file 3. Functional classification of proteins identified from strain X022 without Cu2+ added in the medium.
Additional file 2: Table S1. of Transcriptomic analyses of regenerating adult feathers in chicken
Summary of the 15 feather epithelial transcriptomes. (XLSX 15Â kb)
Gaussian Job Archive for C6H16ClNO5
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
Gaussian Job Archive for C13H24AlLiO3
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
Phase equilibria, binary sulfuric acid - water system at 1 bar
Compilation of literature data on solid-liquid equilibria (stable and metastable) in the sulfuric acid - water binary system at 1 bar. Includes tabulated data, fitted liquidus and solidus lines and a range of graphical plots.
Gaussian Job Archive for C52H74N4O10Zn2 - 104292
JobID: 104292 Archive of work produced using the resources of the Imperial College High Performance Computing Service.
Additional file 2: of 3CPET: finding co-factor complexes from ChIA-PET data using a hierarchical Dirichlet process
Excel file listing the inferred ER-alpha and RNAP-II related networks. (XLSX 35 kb)
M/S TIC Peak Area data for 17 compounds
Peak area data were collected by SPME fiber head space collected over fecal samples obtained from WTD immdeiately prior to M bovis challenge and 5 months post challenge.
A novel mechanism to reduce coercive field of ferroelectric materials via {1 1 1} twin engineering
In the present work, we proposed a new strategy to increase the domain variants within the entire body of ferroelectrics, based on crystal twin engineering that increases the number of ferroelectric variants within each twinned grain, and demonstrated this strategy with polycrystalline barium titanate films. A novel t…
Photothermal confocal multicolor microscopy of nanoparticles and nanodrugs in live cells
Growing biomedical applications of non-fluorescent nanoparticles (NPs) for molecular imaging, disease diagnosis, drug delivery, and theranostics require new tools for real-time detection of nanomaterials, drug nano-carriers, and NP-drug conjugates (nanodrugs) in complex biological environments without additional label…
Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions?
We introduce a representative benchmark database of 20 cycloreversion reaction energies obtained by means of the high-level W1 thermochemical protocol. We use these benchmark values to assess the performance of a variety of contemporary DFT, double-hybrid DFT (DHDFT), standard ab initio, and compound thermochemistry m…