Molecular structures and vibrations of neutral and anionic CuOx (x = 1-3,6) clusters

We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to describe the exchange-correlation effects. The vibrational stability of all clusters is examined on the basis of the vibrational frequencies. A structure with Cs symmetry is found to be the lowest-energy structure for CuO2, while a -shaped structure with C2v symmetry is the most stable structure for CuO3. For the larger CuO6 and CuO clusters, several competitive structures exist with structures containing ozonide units being higher in energy than those with O2 units. The infrared and Raman spectra are calculated for the stable optimal geometries. ~Comment: Uses Revtex4, (Better quality figures can be obtained from authors

Outcomes of the RAFT Trial: Robotic surgery After Focal Therapy

OBJECTIVES: To report toxicity of treatment observed in men participating in the Robotic surgery After Focal Therapy (RAFT) clinical trial. SUBJECTS/PATIENTS AND METHODS: Men were eligible for this prospective single group interventional study if they had histologically confirmed recurrent/residual prostate adenocarcinoma following primary FT. The short-form Expanded Prostate Cancer Index Composite (EPIC-26) measured prior to salvage robotic prostatectomy (S-RARP) and 3-monthly post-operatively together with Clavien-Dindo complications (I-IV). Secondary outcomes included biochemical recurrence-free survival (BCFS) following surgery and need for salvage treatment after surgery. This study is registered with ClinicalTrials.gov NCT03011606. RESULTS: 24 men were recruited between February 2016 and September 2018. 1 patient withdrew from the trial after consenting and before S-RARP. 23 men completed 12-month post S-RARP follow-up. Median EPIC-26 urinary continence scores initially deteriorated after 3 months (82.4 versus 100) but there was no statistically significant difference from baseline at 12 months (100 versus 100, p=0.31). Median lower urinary tract symptom scores improved after 12 months compared to baseline (93.8 versus 87.5, p=0.01). At 12 months, 19/23 (83%) were pad-free and 22/23 (96%) required 0/1 pads. Median sexual function subscale scores deteriorated and remained low at 12 months (22.2 versus 58.3, p<0.001). Utilising a minimally important difference of 9 points, at 12 months after surgery 17/23 (74%) reported urinary continence to be "better" or "not different" to pre-operative baseline. The corresponding figure for sexual function (utilising a minimally important difference of 12 points) was 7/23 (30%). There was no statistically significant difference on median bowel/hormonal subscale scores. Only a single patient had a post-operative complication (Clavien-Dindo Grade I). BCFS at 12 months after surgery was 82.6% (95% confidence interval [CI]: 60.1% - 93.1%] while 4/23 (17%) received salvage radiation. CONCLUSIONS: The RAFT clinical trial suggests toxicity of surgery after FT is low, with good urinary function outcomes, albeit sexual function deteriorated overall. Oncological outcomes at 12 months appear acceptable

Full potential LAPW calculation of electron momentum density and related properties of Li

Electron momentum density and Compton profiles in Lithium along $$,$$, and $$ directions are calculated using Full-Potential Linear Augmented Plane Wave basis within generalized gradient approximation. The profiles have been corrected for correlations with Lam-Platzman formulation using self-consistent charge density. The first and second derivatives of Compton profiles are studied to investigate the Fermi surface breaks. Decent agreement is observed between recent experimental and our calculated values. Our values for the derivatives are found to be in better agreement with experiments than earlier theoretical results. Two-photon momentum density and one- and two-dimensional angular correlation of positron annihilation radiation are also calculated within the same formalism and including the electron-positron enhancement factor.Comment: 11 pages, 7 figures TO appear in Physical Review

Stretched or noded orbital densities and self-interaction correction in density functional theory

Semilocal approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less familiar but closely related noded ones. The Perdew-Zunger (PZ) self-interaction correction (SIC) to a semilocal approximation makes that approximation exact for all one-electron ground- or excited-state densities and accurate for stretched bonds. When the minimization of the PZ total energy is made over real localized orbitals, the orbital densities can be noded, leading to energy errors in many-electron systems. Minimization over complex localized orbitals yields nodeless orbital densities, which reduce but typically do not eliminate the SIC errors of atomization energies. Other errors of PZ SIC remain, attributable to the loss of the exact constraints and appropriate norms that the semilocal approximations satisfy, suggesting the need for a generalized SIC. These conclusions are supported by calculations for one-electron densities and for many-electron molecules. While PZ SIC raises and improves the energy barriers of standard generalized gradient approximations (GGAs) and meta-GGAs, it reduces and often worsens the atomization energies of molecules. Thus, PZ SIC raises the energy more as the nodality of the valence localized orbitals increases from atoms to molecules to transition states. PZ SIC is applied here, in particular, to the strongly constrained and appropriately normed (SCAN) meta-GGA, for which the correlation part is already self-interaction-free. This property makes SCAN a natural first candidate for a generalized SIC. Published under license by AIP Publishing.Peer reviewe

Analyses and profiling of extract and fractions of neglected weed mimosa pudica Linn. traditionally used in Southeast Asia to treat diabetes

Mimosa pudica Linn. var. hispida Bren. (Family: Fabaceae) a neglected weed has been studied for its antidiabetic potential to propose alternative medicinal source against the global threat of diabetes mellitus. This study aimed to investigate in vitro inhibitory activity against diabetic enzymes (i.e. α-amylase & α-glucosidase) and three anti-oxidant assays were conducted to evaluate anti-diabetic potential of M. pudica’s methanol extract (MeOHi) and its sub-fractions (Hexanef, EtOAcf, Acetonef and MeOHf). In depth chemical profiling using GC Q-TOF MS was also performed for the first time for this weed, to assess the probable compounds present in the extract and sub fractions that could be linked to anti-diabetic activity. Results showed the lowest (7.18±0.0005) and highest (158.4±0.0004) IC50 for DPPH assay by MeOHi andMeOHf, respectively. Acetonef andMeOHi showed the highest TPC (60.07±1.066) and TFC (16.97± 1.472), respectively. Three and two fold higher inhibitory activity than the standard acarbose at 1mg/ mL wasmanifested byMeOHi (95.65±0.911) & EtOAcf (51.87±3.106), respectively. Hexanef did not show inhibitory activity against both the enzymes. α-glucosidase results for the extract and sub fractions were found to be significant (p b 0.05). GC Q-TOF MS analysis identified organic acids, quinolones, quinone, phenolic compounds and dodecaborane as major constituents. Presence of highly radical scavenging dodecaborane is being reported for the first time in M. pudica. High TPC and TFC values could be attributed to exert enzyme inhibitory action byM. pudica that can help in the regulation of glucose absorption and consequently glucose homeostasis. Results show that M. pudica can be proposed as an excellent alternative for future antidiabetic implications

Ethics and values for commissioners

SIGLEAvailable from British Library Document Supply Centre-DSC:q96/33002 / BLDSC - British Library Document Supply CentreGBUnited Kingdo