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Computational characterization of Cu(I)-catalyzed reactions - geometry optimizations

Pedro Silva2015-01-01Figshare

Optimization: inputs and outputs. Computations were performed using Firefly 8.0 (Alex Granovsky http://classic.chem.msu.su/gran/firefly/index.html)

Nanomaterials for catalytic reactionsMachine Learning in Materials ScienceCatalytic Processes in Materials Science

Computational characterization of Cu(I)-catalyzed reactions - geometry optimizations

Pedro Silva2015-01-01Figshare

Optimization: inputs and outputs. Computations were performed using Firefly 8.0 (Alex Granovsky http://classic.chem.msu.su/gran/firefly/index.html)

Catalytic Processes in Materials ScienceNanomaterials for catalytic reactionsMachine Learning in Materials Science

Gaussian Job Archive for C2H14BLiO4

Henry S. Rzepa2015-01-01Figshare

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

Advanced NMR Techniques and ApplicationsAtomic and Subatomic Physics ResearchSolid-state spectroscopy and crystallography

Nanocomposites Based on Chitosan-Graft-Poly(N-Vinyl-2-Pyrrolidone): Synthesis, Characterization, and Biological Activity

Mohamed S. Abdel Aziz、Hala F. Naguib、Gamal R. Saad2015-01-01Figshare

Organophilic montmorillonite (OMMT) was synthesized by cationic exchange between Na+-MMT and N-octyl-N-vinyl-2-pyrrolidonium bromide. Chitosan graft copolymer nanocomposites were synthesized by grafting N-vinyl-2-pyrrolidone onto chitosan in aqueous acetic acid in the presence of OMMT using free radical polymerization…

Nanoparticle-Based Drug DeliverySynthesis of Tetrazole DerivativesBone Tissue Engineering Materials

8p H3K27me3 #1

Carolyn J. Brown2015-01-01Figshare

Green is RNA FISH using a probe against XIST RNA. Red is an anti-H3K27me3 antibody. Blue is DAPI. These images were used to calculate data shown in Table 2.

Inorganic Chemistry and MaterialsOrganometallic Complex Synthesis and CatalysisNanocluster Synthesis and Applications

Photothermal confocal multicolor microscopy of nanoparticles and nanodrugs in live cells

Dmitry A. Nedosekin、Stephen R. Foster、Zeid A. Nima 等 6 位作者2015-01-01Figshare

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…

Thermography and Photoacoustic TechniquesPhotoacoustic and Ultrasonic ImagingGold and Silver Nanoparticles Synthesis and Applications

7p H4K20me1

Carolyn J. Brown2015-01-01Figshare

Green is RNA FISH using a probe against XIST RNA. Red is an anti-H4K20me1 antibody. Blue is DAPI. These images were used to calculate data shown in Table 2.

Magnetism in coordination complexesLanthanide and Transition Metal ComplexesMetal complexes synthesis and properties

MOESM4 of High-quality and universal empirical atomic charges for chemoinformatics applications

Stanislav Geidl、Tomáš Bouchal、Tomáš Raček 等 8 位作者2015-01-01Figshare

Additional file 4: Table S2b. A list of molecules from the extended test set including their DrugBank IDs and summary formulas.

Machine Learning in Materials ScienceGeochemistry and Geologic MappingX-ray Diffraction in Crystallography

Design criteria for synthetic riboswitches acting on transcription

Manja Wachsmuth、Gesine Domin、Ronny Lorenz 等 7 位作者2015-01-01Figshare

Riboswitches are RNA-based regulators of gene expression composed of a ligand-sensing aptamer domain followed by an overlapping expression platform. The regulation occurs at either the level of transcription (by formation of terminator or antiterminator structures) or translation (by presentation or sequestering of th…

Copper Interconnects and ReliabilityRNA and protein synthesis mechanisms

Gaussian Job Archive for FH5O5Se

Henry S. Rzepa2015-01-01Figshare

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

Solid-state spectroscopy and crystallographyMolecular spectroscopy and chiralityAdvanced NMR Techniques and Applications

#Ferguson1.12-1.18.xlsx

Joseph Bradshaw2015-01-01Figshare

Twitter data on #Ferguson. See Project Descritpion for details.

Diverse Scientific and Economic StudiesMachine Learning in Materials ScienceScientific Computing and Data Management

Gaussian Job Archive for C42H46N6O6

Henry S. Rzepa2015-01-01Figshare

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

bioluminescence and chemiluminescence researchPhotochromic and Fluorescence Chemistry

resting state fMRI dataset of conduct disorder

Jiansong Zhou2015-01-01Figshare

The 4 dataset of conduct disorder patients from 1 to 4 used in this study.

Functional Brain Connectivity StudiesMachine Learning in Materials ScienceCell Image Analysis Techniques

Gaussian Job Archive for C13H16BN3O3

Henry S. Rzepa2015-01-01Figshare

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

Solid-state spectroscopy and crystallographyOrganoboron and organosilicon chemistryAdvanced NMR Techniques and Applications

Example of use of PRO #1

Silvio Peroni2015-01-01Figshare

Author's affiliations in papers.

Pharmacy and Medical PracticesEngineering and Material Science ResearchAcademic Writing and Publishing

Cd(II) complexation with 1,1-dithiolate and nitrogen donors: synthesis, luminescence, crystal structure, and antifungal activity study

Mahesh Kumar Singh、Sanjit Sutradhar、Bijaya Paul 等 7 位作者2015-01-01Figshare

A new luminescent complex of Cd(II) with 1,1-dicyanoethylene-2,2-dithiolate [i-MNT2− = {S2C : C(CN)2}2−] with 1,3-diaminopropane (tn) and 4-methyl pyridine (γ-picoline) as secondary ligands has been synthesized and characterized on the basis of spectroscopy and single-crystal X-ray diffraction analysis. Single-crystal…

Organic and Molecular Conductors ResearchOrganometallic Compounds Synthesis and Characterization

Additional file 5: Table S4. of Transcriptomic analyses of regenerating adult feathers in chicken

Chen Siang Ng、Chih-Kuan Chen、Wen‐Lang Fan 等 17 位作者2015-01-01Figshare

Positively selected and/or rapid evolving genes in avian lineages [29] that are expressed in all feather samples. (XLSX 11Â kb)

Aquaculture disease management and microbiotaAnimal Genetics and ReproductionSilk-based biomaterials and applications

NanoPUZZLES ISA-TAB-Nano dataset: Curation of carbon nanotubes experimental data reported by Zhou et al. 2008 (DOI:10.1021/nl0730155), supplemented with carbon nanotubes structure files (3D SDF) created according to the approach described by Shao et al.

Richard Marchese Robinson、Antonio Cassano2015-01-01Figshare

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…

Carbon Nanotubes in Composites

Supporting info for DOI:10.1002/ejoc.201300337 (DFT-D3 dispersion corrections)

Pedro Silva2015-01-01Figshare

Inputs and outputs for the computation of dispersion effects on the intermediates involved in BBr3-catalyzed ether cleavage

Chemical Reactions and IsotopesCatalytic Processes in Materials ScienceCatalysis and Oxidation Reactions

Gaussian Job Archive for BrH9O4

Henry S. Rzepa2015-01-01Figshare

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

Advanced NMR Techniques and ApplicationsSolid-state spectroscopy and crystallographyAtomic and Subatomic Physics Research