Expectation values of single-particle operators in the random phase approximation ground state

We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.Comment: Accepted to J.Chem.Phy

Effect of dry heat on germination and viability of Cryptostegia grandiflora seeds

The present study described the effect of six dry heat intensities (28, 40, 60, 80, 100, and 200°C) and eight heat durations (0.5, 1, 2, 3, 6, 12, 24, and 36 min) on germination, viability, and germination rate of one-year-old seeds of the invasive weed rubber vine (Cryptostegia grandiflora R.Br.). Heat induced seed mortality is of significance to land managers, especially in pastoral areas, where prescribed burning is used to control rubber vine. There was a highly significant interaction between heat intensity and heat duration on germination, viability and germination rate of rubber vine seed. Seed germination was reduced once temperatures reached 80°C for more than 24 min. Raising the temperature to 100°C completely inhibited germination at 6 min and induced a total kill of seeds at 24 min. Further increases in dry heat to 200°C advanced inhibition of germination to 1 min and induced total kill of seeds at 3 min. Germination rate at 80, 100, and 200°C slowed down by 42, 65 and 91% of the original rate respectively. Above 80°C a negative correlation was detected between (i) germination response and heat duration, (ii) seed viability and heat duration, and (iii) germination rate and heat duration whereas seed viability was positively correlated with seed germination. The apparent tolerance to high temperature in rubber vine seeds indicates that high-intensity fires may be a requirement for maintenance of an effective seed management strategy in rubber vine infested habitats

The Assessment of Environmental Impacts at Nuclear Power Generating Stations

The Federal actions that are required with regard to nuclear power stations are the granting of a construction permit and later the issuance of a license to operate the station. Since the Atomic Energy Commission (AEC) is responsible for these actions, the Commission is also responsible for preparation of an environmental statement on the proposed actions. The National Laboratories including the one at Oak Ridge are used as part of the staff in preparing the statements. The staff makes an independent determination of the plant effluents and their dispersions. The impact of these and plant construction on the environment are assessed by the staff. Alternatives to the proposed plant are similarly evaluated as are alternative subsystems such as the proposed waste heat removal system. Finally the environmental costs are compared with the benefits. A number of assessments have resulted in required changes in heat removal systems, chemical treatment procedures and radioactive waste systems to reduce the impacts to an acceptable level. The benefits of the modified stations have been shown to outweigh the environmental costs

trans-1,2-Difluoro-3,4,5,6,7,8-hexaphenyltricyclo[4.2.0.0^(2,5)]octa-3,7-diene

In order to probe the possible mechanism of the rearrangement of trans-hexaphenyldifluorotricyclooctadiene (a dimer of fluorotriphenylcyclobutadiene) to pentaphenyldihydrodifluoropentalene via C-F bond migration, a high-temperature study of the title compound, C_(44)H_(30)F_2, was performed at 400 (2) K. In the title compound, there are three fused four-membered rings with the resulting eight-membered tricyclo¬octa¬diene ring adopting a sofa conformation. The dihedral angles between the central four-membered ring and the two outer rings are 66.03 (2) and 65.39 (2)°. The crystal structure contains centrosymmetric dimers formed by C-H… π inter¬actions

Synthesis, structure and ionic conductivity in scheelite type Li_0.5Ce_0.5-xLn_xMoO₄ (x = 0 and 0.25, Ln = Pr, Sm)

Scheelite type solid electrolytes, Li0.5Ce0.5-xLnxMoO4 (x = 0 and 0.25, Ln = Pr, Sm) have been synthesized using a solid state method. Their structure and ionic conductivity (σ) were obtained by single crystal X-ray diffraction and ac-impedance spectroscopy, respectively. X-ray diffraction studies reveal a space group of I41/a for Li0.5Ce0.5-xLnxMoO4 (x = 0 and 0.25, Ln = Pr, Sm) scheelite compounds. The unsubstituted Li0.5Ce0.5-xLnxMoO4 showed lithium ion conductivity ∼10−5-10−3 Ω−1cm−1 in the temperature range of 300-700°C (σ = 2.5 × 10−3 Ω−1cm−1 at 700°C). The substituted compounds show lower conductivity compared to the unsubstituted compound, with the magnitude of ionic conductivity being two (in the high temperature regime) to one order (in the low temperature regime) lower than the unsubstituted compound. Since these scheelite type structures show significant conductivity, the series of compounds could serve in high temperature lithium battery operations

Dual Time-Point 18F-FDG PET/CT in Spinal Sarcoidosis: A Single Institution Case Series

Study Design.A case series of dual time-point 18F-fluoro-2-deoxy-D-glucose positron emission tomography/computed tomography (18F-FDG PET/CT) for the diagnosis of spinal cord sarcoidosis.Objective.The aim of this study was to illustrate three cases of spinal sarcoidosis with occult presentation and subsequent identification with the use of dual time-point 18F-FDG PET/CT.Summary of Background Data.Sarcoidosis of the spinal cord is very rare and when it occurs without systemic manifestations of disease can be a challenging diagnostic dilemma frequently resulting in the need for spinal cord biopsy in order to establish a diagnosis.Methods.Case series presentation and report.Results.This manuscript presents a case series experience of dual time-point 18F-FDG PET/CT for the diagnosis of spinal cord sarcoidosis. We review the cases of three patients who presented with myelopathy and underwent 18F-FDG DTPI as part of the evaluation for enhancing spinal cord lesions of unknown etiology for 2 years at a university-based cancer hospital. 18F-FDG DTPI was vital in making the diagnosis of sarcoidosis, and in two of the cases, the patients were able to avoid biopsy, thereby avoiding potential morbidity from an invasive procedure.Conclusion.18F-FDG PET/CT imaging is a noninvasive imaging technique that can be crucial in the diagnosis of sarcoidosis of the spinal cord and help avoid unnecessary procedures.Level of Evidence: 4. © 2019 Wolters Kluwer Health, Inc. All rights reserved

Second-generation nitazoxanide derivatives: thiazolides are effective inhibitors of the influenza A virus

Aim: The only small molecule drugs currently available for treatment of influenza A virus (IAV) are M2 ion channel blockers and sialidase inhibitors. The prototype thiazolide, nitazoxanide, has successfully completed Phase III clinical trials against acute uncomplicated influenza. Results: We report the activity of seventeen thiazolide analogs against A/PuertoRico/8/1934(H1N1), a laboratory-adapted strain of the H1N1 subtype of IAV, in a cell culture-based assay. A total of eight analogs showed IC50s in the range of 0.14–5.0 μM. Additionally a quantitative structure–property relationship study showed high correlation between experimental and predicted activity based on a molecular descriptor set. Conclusion: A range of thiazolides show useful activity against an H1N1 strain of IAV. Further evaluation of these molecules as potential new small molecule therapies is justified

(2R*,3R*,4aS*,6aR*,11aS*,11bS*)-Methyl 2-acet­oxy-11b-hydr­oxy-3,7-dimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodeca­hydro­phenanthro[3,2-b]furan-3-carboxyl­ate

In the title compound, C22H30O6, the conformation of the mol­ecule is dictated by an intra­molecular C—H⋯O contact. The crystal structure is stabilized via inter­molecular C—H⋯O, O—H⋯O and C—H⋯π contacts