305 research outputs found
Core reconstruction in pseudopotential calculations
A new method is presented for obtaining all-electron results from a
pseudopotential calculation. This is achieved by carrying out a localised
calculation in the region of an atomic nucleus using the embedding potential
method of Inglesfield [J.Phys. C {\bf 14}, 3795 (1981)]. In this method the
core region is \emph{reconstructed}, and none of the simplifying approximations
(such as spherical symmetry of the charge density/potential or frozen core
electrons) that previous solutions to this problem have required are made. The
embedding method requires an accurate real space Green function, and an
analysis of the errors introduced in constructing this from a set of numerical
eigenstates is given. Results are presented for an all-electron reconstruction
of bulk aluminium, for both the charge density and the density of states.Comment: 14 pages, 5 figure
A qualitative study on the effects of psychoactive substance use upon artistic creativity
Background: Psychoactive substance use has often been claimed to help generate and facilitate the artistic creative process.
Aims: The present study explored the role of artists’ substance use in their creative processes and their efforts to balance between enhancement and relaxation.
Methods: Semi-structured interviews concerning the artistic creative process and the role of psychoactive substance use were recorded with 72 artists and analyzed using content analysis. The participants were classified according to their substance use in three groups (Cannabis Group, Alcohol Group, and Control Group).
Results: Results show that both alcohol and cannabis were used to facilitate creativity and the emotional states that are necessary for the artistic creative process. Participants in the Control group reported that listening to music might function as a mind-altering tool. It was also found that for some artists, substance use is not only characteristic to creation, but it is also part of their everyday lives.
Conclusion: Artists are aware of the balancing phenomenon during the artistic creative process. Whether psychoactive substance(s) or other environmental stimuli (such as music) are used to reach the required effect appears to depend upon the individual
Micro-manufacturing : research, technology outcomes and development issues
Besides continuing effort in developing MEMS-based manufacturing techniques, latest effort in Micro-manufacturing is also in Non-MEMS-based manufacturing. Research and technological development (RTD) in this field is encouraged by the increased demand on micro-components as well as promised development in the scaling down of the traditional macro-manufacturing processes for micro-length-scale manufacturing. This paper highlights some EU funded research activities in micro/nano-manufacturing, and gives examples of the latest development in micro-manufacturing methods/techniques, process chains, hybrid-processes, manufacturing equipment and supporting technologies/device, etc., which is followed by a summary of the achievements of the EU MASMICRO project. Finally, concluding remarks are given, which raise several issues concerning further development in micro-manufacturing
Interatomic potentials for atomistic simulations of the Ti-Al system
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti,
and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large
database of experimental as well as ab-initio data. The ab-initio calculations
were performed by the linear augmented plane wave (LAPW) method within the
density functional theory to obtain the equations of state for a number of
crystal structures of the Ti-Al system. Some of the calculated LAPW energies
were used for fitting the potentials while others for examining their quality.
The potentials correctly predict the equilibrium crystal structures of the
phases and accurately reproduce their basic lattice properties. The potentials
are applied to calculate the energies of point defects, surfaces, planar faults
in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al
system, the proposed potentials provide reasonable description of the lattice
thermal expansion, demonstrating their usefulness in the molecular dynamics or
Monte Carlo studies at high temperatures. The energy along the tetragonal
deformation path (Bain transformation) in gamma-TiAl calculated with the EAM
potential is in a fairly good agreement with LAPW calculations. Equilibrium
point defect concentrations in gamma-TiAl are studied using the EAM potential.
It is found that antisite defects strongly dominate over vacancies at all
compositions around stoichiometry, indicating that gamm-TiAl is an antisite
disorder compound in agreement with experimental data.Comment: 46 pages, 6 figures (Physical Review B, in press
Heavy quarkonium: progress, puzzles, and opportunities
A golden age for heavy quarkonium physics dawned a decade ago, initiated by
the confluence of exciting advances in quantum chromodynamics (QCD) and an
explosion of related experimental activity. The early years of this period were
chronicled in the Quarkonium Working Group (QWG) CERN Yellow Report (YR) in
2004, which presented a comprehensive review of the status of the field at that
time and provided specific recommendations for further progress. However, the
broad spectrum of subsequent breakthroughs, surprises, and continuing puzzles
could only be partially anticipated. Since the release of the YR, the BESII
program concluded only to give birth to BESIII; the -factories and CLEO-c
flourished; quarkonium production and polarization measurements at HERA and the
Tevatron matured; and heavy-ion collisions at RHIC have opened a window on the
deconfinement regime. All these experiments leave legacies of quality,
precision, and unsolved mysteries for quarkonium physics, and therefore beg for
continuing investigations. The plethora of newly-found quarkonium-like states
unleashed a flood of theoretical investigations into new forms of matter such
as quark-gluon hybrids, mesonic molecules, and tetraquarks. Measurements of the
spectroscopy, decays, production, and in-medium behavior of c\bar{c}, b\bar{b},
and b\bar{c} bound states have been shown to validate some theoretical
approaches to QCD and highlight lack of quantitative success for others. The
intriguing details of quarkonium suppression in heavy-ion collisions that have
emerged from RHIC have elevated the importance of separating hot- and
cold-nuclear-matter effects in quark-gluon plasma studies. This review
systematically addresses all these matters and concludes by prioritizing
directions for ongoing and future efforts.Comment: 182 pages, 112 figures. Editors: N. Brambilla, S. Eidelman, B. K.
Heltsley, R. Vogt. Section Coordinators: G. T. Bodwin, E. Eichten, A. D.
Frawley, A. B. Meyer, R. E. Mitchell, V. Papadimitriou, P. Petreczky, A. A.
Petrov, P. Robbe, A. Vair
Targeting Class A and C Serine \u3b2-Lactamases with a Broad-Spectrum Boronic Acid Derivative
Production of \u3b2-lactamases (BLs) is the most widespread resistance mechanism adopted by bacteria to fight \u3b2-lactam antibiotics. The substrate spectrum of BLs has become increasingly broad, posing a serious health problem. Thus, there is an urgent need for novel BL inhibitors. Boronic acid transition-state analogues are able to reverse the resistance conferred by class A and C BLs. We describe a boronic acid analogue possessing interesting and potent broad-spectrum activity vs class A and C serine-based BLs. Starting from benzo(b)thiophene-2-boronic acid (BZBTH2B), a nanomolar non-\u3b2-lactam inhibitor of AmpC that can potentiate the activity of a third-generation cephalosporin against AmpC-producing resistant bacteria, we designed a novel broad-spectrum nanomolar inhibitor of class A and C BLs. Structure-based drug design (SBDD), synthesis, enzymology data, and X-ray crystallography results are discussed. We clarified the inhibitor binding geometry responsible for broad-spectrum activity vs serine-active BLs using double mutant thermodynamic cycle studies
Intrafraction motion of the prostate during an IMRT session: a fiducial-based 3D measurement with Cone-beam CT
Background: Image-guidance systems allow accurate interfractional repositioning of IMRT treatments, however, these may require up to 15 minutes. Therefore intrafraction motion might have an impact on treatment precision. 3D geometric data regarding intrafraction prostate motion are rare; we therefore assessed its magnitude with pre- and post-treatment fiducial-based imaging with cone-beam-CT (CBCT). Methods: 39 IMRT fractions in 5 prostate cancer patients after (125)I-seed implantation were evaluated. Patient position was corrected based on the (125)I-seeds after pre-treatment CBCT. Immediately after treatment delivery, a second CBCT was performed. Differences in bone- and fiducial position were measured by seed-based grey-value matching. Results: Fraction time was 13.6 +/- 1.6 minutes. Median overall displacement vector length of (125)Iseeds was 3 mm (M = 3 mm, Sigma = 0.9 mm, sigma = 1.7 mm; M: group systematic error, Sigma: SD of systematic error, sigma: SD of random error). Median displacement vector of bony structures was 1.84 mm (M = 2.9 mm, Sigma = 1 mm, sigma = 3.2 mm). Median displacement vector length of the prostate relative to bony structures was 1.9 mm (M = 3 mm, Sigma = 1.3 mm, sigma = 2.6 mm). Conclusion: a) Overall displacement vector length during an IMRT session is < 3 mm. b) Positioning devices reducing intrafraction bony displacements can further reduce overall intrafraction motion. c) Intrafraction prostate motion relative to bony structures is < 2 mm and may be further reduced by institutional protocols and reduction of IMRT duration
Assay platform for clinically relevant metallo-beta-lactamases
Metallo-β-lactamases (MBLs) are a growing threat to the use of almost all clinically used β-lactam antibiotics. The identification of broad-spectrum MBL inhibitors is hampered by the lack of a suitable screening platform, consisting of appropriate substrates and a set of clinically relevant MBLs. We report procedures for the preparation of a set of clinically relevant metallo-β-lactamases (i.e., NDM-1 (New Delhi MBL), IMP-1 (Imipenemase), SPM-1 (São Paulo MBL), and VIM-2 (Verona integron-encoded MBL)) and the identification of suitable fluorogenic substrates (umbelliferone-derived cephalosporins). The fluorogenic substrates were compared to chromogenic substrates (CENTA, nitrocefin, and imipenem), showing improved sensitivity and kinetic parameters. The efficiency of the fluorogenic substrates was exemplified by inhibitor screening, identifying 4-chloroisoquinolinols as potential pan MBL inhibitors
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