33,002 research outputs found
The Diamine Cation Is Not a Chemical Example Where Density Functional Theory Fails
In a recent communication, Weber and co-workers presented a surprising study
on charge-localization effects in the N,N'-dimethylpiperazine (DMP+) diamine
cation to provide a stringent test of density functional theory (DFT) methods.
Within their study, the authors examined various DFT methods and concluded that
"all DFT functionals commonly used today, including hybrid functionals with
exact exchange, fail to predict a stable charge-localized state." This
surprising conclusion is based on the authors' use of a self-interaction
correction (namely, complex-valued Perdew-Zunger Self-Interaction Correction
(PZ-SIC)) to DFT, which appears to give excellent agreement with experiment and
other wavefunction-based benchmarks. Since the publication of this recent
communication, the same DMP+ molecule has been cited in numerous subsequent
studies as a prototypical example of the importance of self-interaction
corrections for accurately calculating other chemical systems. In this
correspondence, we have carried out new high-level CCSD(T) analyses on the DMP+
cation to show that DFT actually performs quite well for this system (in
contrast to their conclusion that all DFT functionals fail), whereas the PZ-SIC
approach used by Weber et al. is the outlier that is inconsistent with the
high-level CCSD(T) (coupled-cluster with single and double excitations and
perturbative triples) calculations. Our new findings and analysis for this
system are briefly discussed in this correspondence.Comment: Accepted by Nature Communication
Analysis of Flexural Strength and Contact Pressure After Simulated Chairside Adjustment of Pressed Lithium Disilicate Glass-Ceramic
Statement of problem Research evaluating load-to-failure of pressed lithium disilicate glass-ceramic (LDGC) with a clinically validated test after adjustment and repair procedures is scarce. Purpose The purpose of this in vitro study was to investigate the effect of the simulated chairside adjustment of the intaglio surface of monolithic pressed LDGC and procedures intended to repair damage. Material and methods A total of 423 IPS e.max Press (Ivoclar Vivadent AG) disks (15 mm diameter, 1 mm height) were used in the study. The material was tested by using an equibiaxial loading arrangement (n≥30/group) and a contact pressure test (n≥20/group). Specimens were assigned to 1 of 14 groups. One-half was assigned to the equibiaxial load test and the other half underwent contact pressure testing. Testing was performed in 2 parts, before glazing and after glazing. Before-glazing specimens were devested and entered in the test protocol, while after-glazing specimens were devested and glazed before entering the test protocol. Equibiaxial flexure test specimens were placed on a ring-on-ring apparatus and loaded until failure. Contact pressure specimens were cemented to epoxy resin blocks with a resin cement and loaded with a 50-mm diameter hemisphere until failure. Tests were performed on a universal testing machine with a crosshead speed of 0.5 mm/min. Weibull statistics and likelihood ratio contour plots determined intergroup differences (95% confidence bounds). Results Before glazing, the equibiaxial flexural strength test and the Weibull and likelihood ratio contour plots demonstrated a significantly higher failure strength for 1EC (188 MPa) than that of the damaged and/or repaired groups. Glazing following diamond-adjustment (1EGG) was the most beneficial post-damage procedure (176 MPa). Regarding the contact pressure test, the Weibull and likelihood ratio contour plots revealed no significant difference between the 1PC (98 MPa) and 1PGG (98 MPa) groups. Diamond-adjustment, without glazing (1EG and 1PG), resulted in the next-to-lowest equibiaxial flexure strength and the lowest contact pressure. After glazing, the strength of all the groups, when subjected to glazing following devesting, increased in comparison with corresponding groups in the before-glazing part of the study. Conclusions A glazing treatment improved the mechanical properties of diamond-adjusted IPS e.max Press disks when evaluated by equibiaxial flexure and contact pressure tests. Clinical Implications When adjustments are made on the intaglio surface of a pressed lithium disilicate glass-ceramic, a subsequent glazing treatment is recommended to improve strength
Perturbative Analysis of Spectral Singularities and Their Optical Realizations
We develop a perturbative method of computing spectral singularities of a
Schreodinger operator defined by a general complex potential that vanishes
outside a closed interval. These can be realized as zero-width resonances in
optical gain media and correspond to a lasing effect that occurs at the
threshold gain. Their time-reversed copies yield coherent perfect absorption of
light that is also known as an antilaser. We use our general results to
establish the exactness of the n-th order perturbation theory for an arbitrary
complex potential consisting of n delta-functions, obtain an exact expression
for the transfer matrix of these potentials, and examine spectral singularities
of complex barrier potentials of arbitrary shape. In the context of optical
spectral singularities, these correspond to inhomogeneous gain media.Comment: 13 pages, 2 figures, one table, a reference added, typos correcte
General Lower Bounds for b -> d Penguin Processes
For the exploration of flavour physics, b -> d penguin processes are an
important aspect, with the prominent example of \bar B^0_d -> K^0 \bar K^0. We
recently derived lower bounds for the CP-averaged branching ratio of this
channel in the Standard Model; they were found to be very close to the
corresponding experimental upper limits, thereby suggesting that \bar B^0_d ->
K^0 \bar K^0 should soon be observed. In fact, the BaBar collaboration
subsequently announced the first signals of this transition. Here we point out
that it is also possible to derive lower bounds for \bar B -> \rho \gamma
decays, which are again surprisingly close to the current experimental upper
limits. We show that these bounds are realizations of a general bound that
holds within the Standard Model for b -> d penguin processes, allowing further
applications to decays of the kind B^\pm -> K^{(\ast)\pm} K^{(\ast)} and B^\pm
-> \pi^\pm \ell^+ \ell^-, \rho^\pm \ell^+ \ell^-.Comment: Minor changes, to appear as rapid communication in Phys. Rev
A Physical Realization of the Generalized PT-, C-, and CPT-Symmetries and the Position Operator for Klein-Gordon Fields
Generalized parity (P), time-reversal (T), and charge-conjugation
(C)operators were initially definedin the study of the pseudo-Hermitian
Hamiltonians. We construct a concrete realization of these operators for
Klein-Gordon fields and show that in this realization PT and C operators
respectively correspond to the ordinary time-reversal and charge-grading
operations. Furthermore, we present a complete description of the quantum
mechanics of Klein-Gordon fields that is based on the construction of a Hilbert
space with a relativistically invariant, positive-definite, and conserved inner
product. In particular we offer a natural construction of a position operator
and the corresponding localized and coherent states. The restriction of this
position operator to the positive-frequency fields coincides with the
Newton-Wigner operator. Our approach does not rely on the conventional
restriction to positive-frequency fields. Yet it provides a consistent quantum
mechanical description of Klein-Gordon fields with a genuine probabilistic
interpretation.Comment: 20 pages, published versio
Specific recognition of a multiply phosphorylated motif in the DNA repair scaffold XRCC1 by the FHA domain of human PNK.
Short-patch repair of DNA single-strand breaks and gaps (SSB) is coordinated by XRCC1, a scaffold protein that recruits the DNA polymerase and DNA ligase required for filling and sealing the damaged strand. XRCC1 can also recruit end-processing enzymes, such as PNK (polynucleotide kinase 3'-phosphatase), Aprataxin and APLF (aprataxin/PNK-like factor), which ensure the availability of a free 3'-hydroxyl on one side of the gap, and a 5'-phosphate group on the other, for the polymerase and ligase reactions respectively. PNK binds to a phosphorylated segment of XRCC1 (between its two C-terminal BRCT domains) via its Forkhead-associated (FHA) domain. We show here, contrary to previous studies, that the FHA domain of PNK binds specifically, and with high affinity to a multiply phosphorylated motif in XRCC1 containing a pSer-pThr dipeptide, and forms a 2:1 PNK:XRCC1 complex. The high-resolution crystal structure of a PNK-FHA-XRCC1 phosphopeptide complex reveals the basis for this unusual bis-phosphopeptide recognition, which is probably a common feature of the known XRCC1-associating end-processing enzymes
Teaching percutaneous renal biopsy using unfixed human cadavers
Background:
Percutaneous renal biopsy (PRB) is an important diagnostic procedure. Despite advances in its safety profile there remains a small but significant risk of bleeding complications. Traditionally, operators train to perform PRB through tutor instruction and directly supervised PRB attempts on real patients. We describe an approach to teaching operators to perform PRB using cadaveric simulation.
Methods:
We devised a full day course hosted in the Clinical Anatomy Skills Centre, with places for nine candidates. Course faculty consisted of two Consultant Nephrologists, two Nephrology trainees experienced in PRB, and one Radiologist.
Classroom instruction included discussion of PRB indications, risk minimisation, and management of complications. Two faculty members acted as models for the demonstration of kidney localisation using real-time ultrasound scanning. PRB was demonstrated using a cadaveric model, and candidates then practised PRB using each cadaver model.
Results:
Written candidate feedback was universally positive. Faculty considered the cadaveric model a realistic representation of live patients, while the use of multiple cadavers introduced anatomical variation.
Conclusions:
Our model facilitates safe simulation of a high risk procedure. This might reduce serious harm associated with PRB and improve patient safety, benefiting trainee operators and patients alike
Entropy Bound with Generalized Uncertainty Principle in General Dimensions
In this letter, the entropy bound for local quantum field theories (LQFT) is
studies in a class of models of the generalized uncertainty principle(GUP)
which predicts a minimal length as a reflection of the quantum gravity effects.
Both bosonic and fermionic fields confined in arbitrary spatial dimension
ball are investigated. It is found that the GUP leads
to the same scaling correction to the entropy bound for
bosons and fermions, although the coefficients of this correction are different
for each case. Based on our calculation, we conclude that the GUP effects can
become manifest at the short distance scale. Some further implications and
speculations of our results are also discussed.Comment: 8 pages, topos corrected and references adde
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