Constricted Variational Density Functional Theory Approach to the Description of Excited States

The aim of this chapter is to present constricted variational density functional theory (CV-DFT), a DFT-based method for calculating excited-state energies. This method involves constructing from the ground-state orbitals, a new set of ‘occupied’ excited-state orbitals. Consequently, a constraint is applied to ensure that exactly one electron is fully transferred from the occupied to the virtual space. This constraint also prevents a collapse to a lower state. With this set of orbitals, one obtains an electron density for the excited-state and therewith the CV-DFT excitation energy. This excitation energy can now be variationally optimized. With our successful applications to systems differing in the type of excitation, namely, charge-transfer, charge-transfer in disguise, and Rydberg excitations, as well as in size, we demonstrate the strengths of the CV-DFT method. Therewith, CV-DFT provides a valid alternative to calculate excited-state properties, especially in cases where TD-DFT has difficulties. Finally, our studies have shown that the difficulties arising in the TD-DFT excited states are not necessarily stemming from the functional used, but from the application of these standard functionals in combination with the linear response theory

A Patient with Mixed Type Evans Syndrome: Efficacy of Rituximab Treatment

Mixed type Evans syndrome is a very rare hematologic disease. Although mixed type Evans syndrome may initially respond well to steroids, this disease usually runs a chronic course with intermittent exacerbations. We describe here a 46-yr-old female with the steroid-refractory, mixed type Evans syndrome, and she had a prompt response to rituximab. She was diagnosed as having the mixed type Evans syndrome with the clinical features of symptomatic anemia, jaundice and thrombocytopenia. Prednisone therapy was commenced and her hemoglobin and platelet level returned to the normal. However, after 15 weeks, she relapsed with hemolytic anemia and thrombocytopenia. We started rituximab at the dose of 375 mg/m2 once weekly for a total of 4 doses, which was well-tolerated and this induced the normalization of hemoglobin, bilirubin and lactic dehydrogenase, and there was also a significant increase of the platelet count

Lupus anticoagulant-hypoprothrombinemia in healthy adult

The presence of lupus anticoagulant is associated with an elevated risk of venous and arterial thrombosis, and recurrent miscarriages as well. For some cases, this disease can present with bleeding as a consequence of lupus anticoagulant hypoprothrombinemia (LAHPS). LAHPS is a rare disease and it is reported to be most frequent in young females with/without systemic lupus erythematosus or in healthy children who are suffering with a viral infection. In such cases, steroid therapy is usually effective in normalizing the biological abnormalities and controlling the bleeding problems

Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells

During the light-harvesting process of dye-sensitized solar cells (DSSCs), the hole localized on the dye after the charge separation yields an oxidized dye, D^+. The fast regeneration of D^+ using the redox pair (typically the I^–/I_(3)^– couple) is critical for the efficient DSSCs. However, the kinetic processes of dye regeneration remain uncertain, still promoting vigorous debates. Here, we use molecular dynamics simulations to determine that the inner-sphere electron-transfer pathway provides a rapid dye regeneration route of ∼4 ps, where penetration of I^− next to D^+ enables an immediate electron transfer, forming a kinetic barrier. This explains the recently reported ultrafast dye regeneration rate of a few picoseconds determined experimentally. We expect that our MD based comprehensive understanding of the dye regeneration mechanism will provide a helpful guideline in designing TiO_2−dye−electrolyte interfacial systems for better performing DSSCs

A Case of Focal Segmental Glomerulosclerosis Associated with Aplastic Anemia

The pathogenic mechanism of focal segmental glomerulosclerosis (FSGS) and aplastic anemia are associated with immunologic events which lead to glomerular cell injury or hematopoietic cell destruction. We present an extremely rare case of FSGS with aplastic anemia in a 30-yr-old woman. The laboratory examination show-ed hemoglobin 7.2 g/dL, white blood count of 4,200/µl, platelet count 70,900/µl. Proteinuria (2+, 3.6 g/day) and microscopic hematuria were detected in urinalysis. The diagnosis of FSGS and aplastic anemia were confirmed by renal and bone marrow biopsy. She was treated with immunosuppressive therapy of prednisone 60 mg/day orally for 8 weeks and cyclosporine A 15 mg/kg/day orally. She responded with gradually improving her clinical manifestation and increasing peripheral blood cell counts. Prednisone was maintained at the adequate doses with tapering after 8 weeks and cyclosporine was given to achieve trough serum levels of 100-200 ng/mL. At review ten month after diagnosis and initial therapy, the patient was feeling well and her blood cell counts increased to near normal (Hb 9.5 g/dL, Hct 32%, WBC 8,300/µl, platelet 123,000/µl) and renal function maintains stable with normal range proteinuria (0.25 g/day)

Multivariate analysis of prognostic factors in patients with pulmonary actinomycosis

BACKGROUND: There have been few studies of pulmonary actinomycosis, which is an uncommon anaerobic infection. Consequently, the optimal therapeutic regimen, appropriate duration of treatment, long-term prognosis, and factors predicting prognosis are not well established. METHODS: We retrospectively reviewed the medical records of histopathologically confirmed cases of pulmonary actinomycosis seen between November 2003 and December 2012. RESULTS: The study included 68 patients with a mean age of 58.4 ± 11.6 years. Of the 68, initial surgery was performed in 15 patients (22.1%), while the remaining 53 (77.9%) received antibiotic therapy initially. In the initial antibiotic group, 45/53 (84.9%) were cured without relapse (median antibiotic duration 5.3 months). 5/53 (9.4%) patients were refractory medically (median antibiotic duration 9.7 months), and 3/53 (5.7%) experienced a recurrence (median time to relapse 35.3 months). In the initial surgery group, 14/15 (93.3%) were cured and treatment failure occurred in one (6.7%). In the multivariate analysis, the absence of an antibiotic response at 1 month was the only independent factor associated with a poor treatment outcome, with an adjusted odds ratio of 49.2 (95% CI, 3.34–724.30). There was no significant difference in treatment outcome based on the size of the parenchymal lesion, comorbidities, whether intravenous antibiotics were used, antibiotic therapy duration, or whether the initial treatment was surgical. CONCLUSIONS: Antibiotic treatment with or without surgery was effective for treatment of pulmonary actinomycosis. Nevertheless, treatment failure or recurrence occurred in a considerable proportion of patients, especially those resistant to the initial antibiotic treatment

Effects of a dielectric barrier discharge (DBD) on characteristics of polyaniline nanoparticles synthesized by a solution plasma process with an Ar gas bubble channel

The quality of polyaniline nanoparticles (PANI NPs) synthesized in plasma polymerization depends on the discharge characteristics of a solution plasma process (SPP). In this paper, the low temperature dielectric barrier discharge (DBD) is introduced to minimize the destruction of aniline molecules induced by the direct current (DC) spark discharge. By adopting the new electrode structure coupled with a gas channel, a low temperature DBD is successfully implemented in a SPP, for the first time, thus inducing an effective interaction between the Ar plasma and aniline monomer. We examine the effects of a low temperature DBD on characteristics of polyaniline nanoparticles synthesized by a SPP with an Ar gas bubble channel. As a result, both carbonization of aniline monomer and erosion of the electrode are significantly reduced, which is confirmed by analyses of the synthesized PANI NPs. © 2020 by the authors.1