284 research outputs found
Theory of excited state absorptions in phenylene-based -conjugated polymers
Within a rigid-band correlated electron model for oligomers of
poly-(paraphenylene) (PPP) and poly-(paraphenylenevinylene) (PPV), we show that
there exist two fundamentally different classes of two-photon A states in
these systems to which photoinduced absorption (PA) can occur. At relatively
lower energies there occur A states which are superpositions of one
electron - one hole (1e--1h) and two electron -- two hole (2e--2h) excitations,
that are both comprised of the highest delocalized valence band and the lowest
delocalized conduction band states only. The dominant PA is to one specific
member of this class of states (the mA). In addition to the above class of
A states, PA can also occur to a higher energy kA state whose 2e--2h
component is {\em different} and has significant contributions from excitations
involving both delocalized and localized bands. Our calculated scaled energies
of the mA and the kA agree reasonably well to the experimentally
observed low and high energy PAs in PPV. The calculated relative intensities of
the two PAs are also in qualitative agreement with experiment. In the case of
ladder-type PPP and its oligomers, we predict from our theoretical work a new
intense PA at an energy considerably lower than the region where PA have been
observed currently. Based on earlier work that showed that efficient
charge--carrier generation occurs upon excitation to odd--parity states that
involve both delocalized and localized bands, we speculate that it is the
characteristic electronic nature of the kA that leads to charge generation
subsequent to excitation to this state, as found experimentally.Comment: Revtex4 style, 2 figures inserted in the text, three tables, 10 page
Step-Wise Computational Synthesis of Fullerene C60 derivatives. 1.Fluorinated Fullerenes C60F2k
The reactions of fullerene C60 with atomic fluorine have been studied by
unrestricted broken spin-symmetry Hartree-Fock (UBS HF) approach implemented in
semiempirical codes based on AM1 technique. The calculations were focused on a
sequential addition of fluorine atom to the fullerene cage following indication
of the cage atom highest chemical susceptibility that is calculated at each
step. The effectively-non-paired-electron concept of the fullerene atoms
chemical susceptibility lays the foundation of the suggested computational
synthesis. The obtained results are analyzed from energetic, symmetry, and the
composition abundance viewpoints. A good fitting of the data to experimental
findings proves a creative role of the suggested synthesis methodology.Comment: 33 pages, 11 figures, 2 tables, 2 chart
INTCare: a knowledge discovery based intelligent decision support system for intensive care medicine
This paper introduces the INTCare system, an intelligent information system based on a completely automated Knowledge Discovery process and on the Agents paradigm. The system was designed to work in Hospital Intensive Care Units, supporting the physicians’ decisions by means of prognostic Data Mining models. In particular, these techniques were used to predict organ failure and mortality assessment. The main intention is to change the current reactive behaviour to a pro-active one, enhancing the quality of service. Current applications and experimentations, the functional and structural aspects, and technological options are presented
Factors influencing overall survival rates for patients with pineocytoma
Given its rarity, appropriate treatment for pineocytoma remains variable. As the literature primarily contains case reports or studies involving a small series of patients, prognostic factors following treatment of pineocytoma remain unclear. We therefore compiled a systematic review of the literature concerning post-treatment outcomes for pineocytoma to better determine factors associated with overall survival among patients with pineocytoma. We performed a comprehensive search of the published English language literature to identify studies containing outcome data for patients undergoing treatment for pineocytoma. Kaplan–Meier analysis was utilized to determine overall survival rates. Our systematic review identified 168 total patients reported in 64 articles. Among these patients, 21% underwent biopsy, 38% underwent subtotal resection, 42% underwent gross total resection, and 29% underwent radiation therapy, either as mono- or adjuvant therapy. The 1 and 5 year overall survival rates for patients receiving gross total resection versus subtotal resection plus radiotherapy were 91 versus 88%, and 84 versus 17%, respectively. When compared to subtotal resection alone, subtotal resection plus radiation therapy did not offer a significant improvement in overall survival. Gross total resection is the most appropriate treatment for pineocytoma. The potential benefit of conventional radiotherapy for the treatment of these lesions is unproven, and little evidence supports its use at present
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