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application/x-fascinator-package Data from: Using SANS with contrast-matched lipid bicontinuous cubic phases to determine the location of encapsulated peptides, proteins, and other biomolecules

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Attached file provides supplementary data for linked article. An understanding of the location of peptides, proteins, and other biomolecules within the bicontinuous cubic phase is crucial for understanding and evolving biological and biomedical applications of these hybrid biomolecule lipid materials, including during in meso crystallization and drug delivery. While theoretical modeling has indicated that proteins and additive lipids might phase separate locally and adopt a preferred location in the cubic phase, this has never been experimentally confirmed. We have demonstrated that perfectly contrast-matched cubic phases in D2O can be studied using small-angle neutron scattering by mixing fully deuterated and hydrogenated lipid at an appropriate ratio. The model transmembrane peptide WALP21 showed no preferential location in the membrane of the diamond cubic phase of phytanoyl monoethanolamide and was not incorporated in the gyroid cubic phase. While deuteration had a small effect on the phase behavior of the cubic phase forming lipids, the changes did not significantly affect our results. 

application/x-fascinator-package Supporting information for Plasmon Resonances of Highly Doped Two-Dimensional MoS2

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This is supplementary data for the published paper on Nano Letters. The exhibition of plasmon resonances in two-dimensional (2D) semiconductor compounds is desirable for many applications. Here, by electrochemically intercalating lithium into 2D molybdenum disulfide (MoS2) nanoflakes, plasmon resonances in the visible and near UV wavelength ranges are achieved. These plasmon resonances are controlled by the high doping level of the nanoflakes after the intercalation, producing two distinct resonance peak areas based on the crystal arrangements. The system is also benchmarked for biosensing using bovine serum albumin. This work provides a foundation for developing future 2D MoS2 based biological and optical units 

application/x-fascinator-package Data from: Exploring the in meso crystallization mechanism by characterizing the lipid mesophase microenvironment during the growth of single transmembrane α-helical peptide crystals

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The proposed mechanism for in meso crystallisation of transmembrane proteins suggests that a protein or peptide is initially uniformly dispersed in the lipid self-assembly cubic phase but that crystals grow from a local lamellar phase, which acts as a conduit between the crystal and the bulk cubic phase. However, there is very limited experimental evidence for this theory. We have developed protocols to investigate the lipid mesophase microenvironment during crystal growth using standard procedures readily available in crystallography laboratories. This technique was used to characterize the microenvironment during crystal growth of the DAP12-TM peptide using synchrotron Small Angle X-ray Scattering with a micro-sized X-ray beam. Crystal growth was found to occur from the Gyroid cubic mesophase. For one in four crystals a highly-oriented local lamellar phase was observed, providing supporting evidence for the proposed mechanism for in meso crystallisation. A new observation of this study was that we can differentiate diffraction peaks from crystals grown in meso, from peaks originating from the surrounding lipid matrix, potentially opening up the possibility of high-throughput SAXS analysis of in meso grown crystals. 

application/x-fascinator-package Si:P bilayer 1/4ML 16 layers sep. w/80 layers cladding c2x2, arrangement C

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This was a siesta calculation performed on nci, using 64 cpus, 29964MB of RAM, and 0.1GB of disk space for 01.01.06 hours, exported on Fri Jan 27 18.26.48 EST 2012. The job consisted of an Si_P bilayer, doped at 1/4ML with 16 layers' separation and 80 layers' cladding, in c2x2 arrangement C, with Si382P2 stoichiometry, and 384 atoms, calculated using the PBE GGA functional with MeshCutoff set to 300 Ryd. The run was performed by Daniel Drumm under project h72. 

application/x-fascinator-package alpha-Al2O3 corundum structure defect free bulk

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This was a crystal calculation performed on nci, using 16 cpus, 8052MB of RAM, and 11.0GB of disk space for 04.27.03 hours, exported on Tue Jan 31 12.52.27 EST 2012. The job consisted of alpha-Al2O3 corundum structure defect free bulk in a supercell of 120 atoms, calculated using the B3LYP functional. The run was performed by Salvy Russo under project h72. 

application/x-fascinator-package alpha-Al2O3 corundum structure V doped

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This was a crystal calculation performed on nci, using 16 cpus, 8316MB of RAM, and 11.8GB of disk space for 04.24.47 hours, exported on Tue Jan 31 12.54.45 EST 2012. The job consisted of a V doped alpha-Al2O3 corundum structure , with Al47O72V stoichiometry, in a supercell of 120 atoms, calculated using the B3LYP functional. The run was performed by Salvy Russo under project h72. 

application/x-fascinator-package Si 84 layers bulk c2x2

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This was a siesta calculation performed on nci, using 64 cpus, 27374MB of RAM, and 0.1GB of disk space for 08.19.23 hours, exported on Fri Jan 27 17.34.21 EST 2012. The job consisted of 84 layers of bulk Si, in c2x2 arrangement, with Si336 stoichiometry, and 336 atoms, calculated using the PBE GGA functional with MeshCutoff set to 300 Ryd. The run was performed by Daniel Drumm under project h72. 

application/x-fascinator-package Au compound 16 singlepoint

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This was a vasp calculation performed on NCI, using 32 CPUs, 7581MB of RAM, and 0.0GB of disk space for 00.17.57 hours, exported on Wed Jan 25 14.53.01 EST 2012. The job consisted of Au compound 16 singlepoint, with H82C106O8P8Cl10Au8 stoichiometry, and 222 atoms, calculated using the PBE GGA functional with ENCUT set to 400 eV. The run was performed by Daniel Drumm under project h72. 

application/x-fascinator-package Si 96 layers bulk c2x2

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This was a siesta calculation performed on nci, using 64 cpus, 30015MB of RAM, and 0.1GB of disk space for 00.59.56 hours, exported on Fri Jan 27 18.03.50 EST 2012. The job consisted of 96 layers of bulk Si, in c2x2 arrangement, with Si384 stoichiometry, and 384 atoms, calculated using the PBE GGA functional with MeshCutoff set to 300 Ryd. The run was performed by Daniel Drumm under project h72. 

application/x-fascinator-package Si:P bilayer 1/4ML 8 layers sep. w/80 layers cladding c2x2, arrangement B

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This was a siesta calculation performed on nci, using 64 cpus, 27485MB of RAM, and 0.1GB of disk space for 00.49.25 hours, exported on Fri Jan 27 18.19.27 EST 2012. The job consisted of an Si:P bilayer, doped at 1/4ML with 8 layers' separation and 80 layers' cladding, in c2x2 arrangement B, with Si350P2 stoichiometry, and 352 atoms, calculated using the PBE GGA functional with MeshCutoff set to 300 Ryd. The run was performed by Daniel Drumm under project h72. 

application/x-fascinator-package Si:P bilayer 1/4ML 8 layers sep. w/80 layers cladding c2x2, arrangement C

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This was a siesta calculation performed on nci, using 64 cpus, 28282MB of RAM, and 0.1GB of disk space for 11.25.29 hours, exported on Fri Jan 27 18.20.37 EST 2012. The job consisted of an Si:P bilayer, doped at 1/4ML with 8 layers' separation and 80 layers' cladding, in c2x2 arrangement C, with Si350P2 stoichiometry, and 352 atoms, calculated using the PBE GGA functional with MeshCutoff set to 300 Ryd. The run was performed by Daniel Drumm under project h72. 

application/x-fascinator-package Bulk ZnO 3x3x3

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This was a vasp calculation performed on nci, using 64 cpus, 47263MB of RAM, and 0.1GB of disk space for 01.14.28 hours, exported on Wed Jan 25 15.53.31 EST 2012. The job consisted of Bulk ZnO 3x3x3, geometry optimised (static, final run) using HSEa and GGA. The run was performed by Tim Dubois under project h72. 

application/x-fascinator-package Si:P bilayer 1/4ML 4 layers sep. w/ 80 layers cladding c2x2, arrangement B

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This was a siesta calculation performed on nci, using 64 cpus, 26732MB of RAM, and 0.1GB of disk space for 00.40.24 hours, exported on Fri Jan 27 17.28.31 EST 2012. The job consisted of an Si:P bilayer, doped at 1/4ML with 4 layers' separation and 80 layers' cladding, in c2x2 arrangement B, with Si334P2 stoichiometry, and 336 atoms, calculated using the PBE GGA functional with MeshCutoff set to 300 Ryd. The run was performed by Daniel Drumm under project h72. 

application/x-fascinator-package As Au double-molecule system

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This was a vasp calculation performed on nci, using 64 cpus, 24942MB of RAM, and 0.1GB of disk space for 00.51.04 hours, exported on Wed Jan 25 14.58.14 EST 2012. The job consisted of As Au double-molecule system, with As16Au16C128H160 stoichiometry, and 320 atoms, calculated using the PBE GGA functional with ENCUT set to 530 eV. The run was performed by Daniel Drumm under project h72. 

application/x-fascinator-package Josephson Junction AlO1.5 Amorphous Interstitial Opimisation

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This was a vasp calculation performed on nci, using 256 cpus, 264918MB of RAM, and 0.4GB of disk space for 269.04.54 hours, exported on Fri Jan 27 09.58.51 EST 2012. The job was Josephson Junction AlO1.5 Amorphous Interstitial Opimisation run, designed to minimise internal stresses caused by the less accurate Gulp SM potential. The run was performed by Tim Dubois under project h72. 

application/x-fascinator-package Si 88 layers bulk c2x2

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This was a siesta calculation performed on nci, using 64 cpus, 28529MB of RAM, and 0.1GB of disk space for 04.36.59 hours, exported on Fri Jan 27 18.02.30 EST 2012. The job consisted of 88 layers of bulk Si, in c2x2 arrangement, with Si352 stoichiometry, and 352 atoms, calculated using the PBE GGA functional with MeshCutoff set to 300 Ryd. The run was performed by Daniel Drumm under project h72. 

application/x-fascinator-package Alumina Bulk

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This was a gulp calculation performed on nci, using 1 cpus, 75MB of RAM, and 0.0GB of disk space for 00.01.58 hours, exported on Wed Jan 25 16.11.06 EST 2012. The job performed a geometry optimisation of bulk alumina at 0, 10 and 20 GPa. The run was performed by Tim Dubois under project h72. 

application/x-fascinator-package AlO1.25 Amorphous 0.8 density

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This was a gulp calculation performed on nci, using 1 or 64 cpus, maximum 11454MB of RAM for 38.23.03 hours total, exported on Wed Jan 25 16.52.09 EST 2012. The job consisted of a density optimisation, heat cycle, then insertion of the AlOx layer into a JJ system. The run was performed by Tim Dubois under project h72. 

application/x-fascinator-package Ti-SiO2

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This was a gulp calculation performed on nci, using 1 cpus, 81MB of RAM, and 0.0GB of disk space for 00.00.27 hours, exported on Wed Jan 25 15.07.39 EST 2012. The job was a constant volume optimisation of a Titanium defect in alpha-Quartz. A phonon density of states was also performed. The run was performed by Tim Dubois under project h72. 

application/x-fascinator-package Substitutional P in 512-atom silicon

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INPUT file description: The input file input.fdf gives all the input file parameters for this run. The file system.STRUCT_IN gives the structural coordinates. The file formats are the standard SIESTA file format used in the SIESTA code. Details of this format can be found in the SIESTA user manual found at http://www.icmab.es/siesta/ OUTPUT file description: SIESTA output for this run is given in file output. Computation resource information is also given in file siesta.o{job_id}. Research Outcome: The results from this run were used in the study of doping in silicon. The data might be collected from the following HPC environments: The NCI Supercomputer National Facility, The VPAC Supercomputer Facility, and The RMIT HPC Facility. 

application/x-fascinator-package Crystal_HfO2_bulk: CRYSTAL calculations on bulk monoclinic Hafnium Oxide.

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The file designated INPUT gives the geometry, basis set and scf parameters used in this run. The file format is the standard CRYSTAL file format used in the CRYSTAL09 code. Details of this format can be found in the CRYSTAL09 user manual found at http://www.crystal.unito.it/ The OUTPUT file gives the details of the runs at each scf step. Computation resource information is also given in file CRYSTAL.resource This job was conducted as part of a study into Nonvolatile memories using deep traps formed in HfO2 ion implantation. The data might be collected from the following HPC environments: The NCI Supercomputer National Facility, The VPAC Supercomputer Facility, and The RMIT HPC Facility. 

application/x-fascinator-package Si:P bilayer 1/4ML 4 layers sep w/80 layers cladding c2x2, arrangement C

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This was a siesta calculation performed on nci, using 64 cpus, 26728MB of RAM, and 0.1GB of disk space for 00.42.34 hours, exported on Fri Jan 27 17.32.36 EST 2012. The job consisted of an Si_P bilayer, doped at 1/4ML with 4 layers' separation and 80 layers' cladding, in c2x2 arrangement C, with Si334P2 stoichiometry, and 336 atoms, calculated using the PBE GGA functional with MeshCutoff set to 300 Ryd. The run was performed by Daniel Drumm under project h72. 

application/x-fascinator-package Si:P bilayer 1/4ML 4 layers sep. w/80 layers cladding c2x2, arrangement A

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This was a siesta calculation performed on nci, using 64 cpus, 27275MB of RAM, and 0.1GB of disk space for 03.26.16 hours, exported on Fri Jan 27 17.26.29 EST 2012. The job consisted of an Si:P bilayer, doped at 1/4ML with 4 layers' separation and 80 layers' cladding, in c2x2 arrangement A, with Si334P2 stoichiometry, and 336 atoms, calculated using the PBE GGA functional with MeshCutoff set to 300 Ryd. The run was performed by Daniel Drumm under project h72. 

application/x-fascinator-package Crystal_HfO2_Ta_doped: CRYSTAL Calculation of Ta doped Hafnium Oxide in the monoclinic phase.

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The file designated INPUT gives the geometry, basis set and scf parameters used in this run. The file format is the standard CRYSTAL file format used in the CRYSTAL09 code. Details of this format can be found in the CRYSTAL09 user manual found at http://www.crystal.unito.it/ The OUTPUT file gives the details of the runs at each scf step. Computation resource information is also given in file CRYSTAL.resource Research Outcome: This job was conducted as part of a study into Nonvolatile memories using deep traps formed in HfO2 ion implantation. The data might be collected from the following HPC environments: The NCI Supercomputer National Facility, The VPAC Supercomputer Facility, and The RMIT HPC Facility. 

application/x-fascinator-package VASP calculation Xe-3V defect in bulk diamond

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The input files INCAR, POSCAR, KPOINTS and POTCAR files for running the DFT calculation are given. The file formats are the standard VASP file formats used in the VASP 5 code. Details of this format can be found in the VASP 5 user manual found at http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html OUTPUT file description: The output files CONTCAR, OUTCAR, OSZICAR, vasprun.xml for this run are given. Computation resource information is also given in file VASP.resource Research Outcome: The results from this run were used in the study of Xe-vacancy defects in diamond. The data might be collected from the following HPC environments: The NCI Supercomputer National Facility, The VPAC Supercomputer Facility, and The RMIT HPC Facility.