Search results for "Complete"
showing 10 items of 490 documents
Incomplete Charge Collection at Inter-Pixel Gap in Low- and High-Flux Cadmium Zinc Telluride Pixel Detectors.
2022
The success of cadmium zinc telluride (CZT) detectors in room-temperature spectroscopic X-ray imaging is now widely accepted. The most common CZT detectors are characterized by enhanced-charge transport properties of electrons, with mobility-lifetime products μeτe > 10−2 cm2/V and μhτh > 10−5 cm2/V. These materials, typically termed low-flux LF-CZT, are successfully used for thick electron-sensing detectors and in low-flux conditions. Recently, new CZT materials with hole mobility-lifetime product enhancements (μhτh > 10−4 cm2/V and μeτe > 10−3 cm2/V) have been fabricated for high-flux measurements (high-flux HF-CZT detectors).…
Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2
2016
The present study provides new insights into the topography of the potential energy hypersurfaces (PEHs) of the thymine nucleobase in order to rationalize its main ultrafast photochemical decay paths by employing two methodologies based on the complete active space self-consistent field (CASSCF) and the complete active space second-order perturbation theory (CASPT2) methods: (i) CASSCF optimized structures and energies corrected with the CASPT2 method at the CASSCF geometries and (ii) CASPT2 optimized geometries and energies. A direct comparison between these strategies is drawn, yielding qualitatively similar results within a static framework. A number of analyses are performed to assess t…
A mutliconfigurational study of low-lying electronic states of KO
1992
Abstract Potential energy curves and spectroscopic parameters of several electronic states of the KO molecule have been calculated using multi-configurational methods. The KO B 2Π state, first time theoretically described, presents a strong avoided crossing with the A 2Π state, and allows for the explanation of the observed fluorescence of the KO molecule. Eleven electronic states have been studied at all the internuclear distances. Effects of complete active space and basis set selections on the results are also analyzed.
Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones
2003
The work is focused on the generation of localized molecular orbitals for excited states. A recently developed a priori method based in a CAS-SCF–type algorithm is applied. The method generates directly localized orbitals and can be applied to multireference wavefunctions. A detailed description of the performance of the method as well as the locality of the MOs for the example of the singlet nπ* (CO) excited state is given. It is in general possible to obtain local orbitals for the doubly occupied and virtual valence orbitals. The partial delocalization of the π* (CO) orbital is discussed, as is the effect of the use of different CAS spaces. The systems under study are polyenals, polyendia…
Neoadjuvant chemotherapy, TUR and radiotherapy in T2-T4 NO MO bladder carcinoma
1997
– Forty patients affected by locally advanced carcinoma of the bladder were submitted to up-front chemotherapy followed by TUR and radiotherapy. A complete response was obtained in 27 patients (67.5%). A residual mass was present in 13 (32.5%) patients. At a mean follow-up of 38 months (range: 18–112 months), 7 patients showed a recurrence that was superficial in 3 cases and infiltrating the muscular layer in 4. Fifteen patients (37.5%), 12 of whom disease-free, are alive with a mean survival of 65 months. Five more patients died of non-related disease.
Methods for the rapid detection, isolation and sequence determination of “peptaibols” and other aib-containing peptides of fungal origin. I. Gliodeli…
1984
A rapid and simple detection procedure of Aib-containing “peptaibol” polypeptide antibiotics (mycotoxins) in fungal culture broths is described which employs alkylsilica (Sep-Pak®) cartridges for a selective enrichment, and the utilization of the unusualα-aminoisobutyric acid (Aib) and amino alcohols as specific marker constituents, which are easily detectable in total hydrolysates. Preparative isolations from fermentation broths is facilitated by adsorber resin (XAD) column chromatography, and purification of crude isolates is achieved by silica gel- and sephadex LH-20 chromatography. Preparative HPLC using spherical, totally porous ODS-bonded phases enables the isolation of uniform peptid…
Complex powers and non-compact manifolds
2002
We study the complex powers $A^{z}$ of an elliptic, strictly positive pseudodifferential operator $A$ using an axiomatic method that combines the approaches of Guillemin and Seeley. In particular, we introduce a class of algebras, ``extended Weyl algebras,'' whose definition was inspired by Guillemin's paper on the subject. An extended Weyl algebra can be thought of as an algebra of ``abstract pseudodifferential operators.'' Many algebras of pseudodifferential operators are extended Weyl algebras. Several results typical for algebras of pseudodifferential operators (asymptotic completeness, construction of Sobolev spaces, boundedness between apropriate Sobolev spaces, >...) generalize to…
Producer's spatial equilibrium with a fuzzy constraint
1980
The classical theory of the producer’s equilibrium rests on two sets of particularly restrictive hypotheses. First it is implicitely assumed that all inputs and outputs are located in a single place where the producer is also implanted and where the production is carried out. Next it is assumed that the producer follows a precise behaviour pattern, by this we mean that the producer has complete information concerning the conditions of hisproductive activity and he has perfect command over both the set of inputs and the set of outputs; he realises the maximum profit allowed by the technological constraint which limits his possible actions and by the given price system. The aim of this study …
Structural clustering of millions of molecular graphs
2014
We propose an algorithm for clustering very large molecular graph databases according to scaffolds (i.e., large structural overlaps) that are common between cluster members. Our approach first partitions the original dataset into several smaller datasets using a greedy clustering approach named APreClus based on dynamic seed clustering. APreClus is an online and instance incremental clustering algorithm delaying the final cluster assignment of an instance until one of the so-called pending clusters the instance belongs to has reached significant size and is converted to a fixed cluster. Once a cluster is fixed, APreClus recalculates the cluster centers, which are used as representatives for…
A Greedy Algorithm for Hierarchical Complete Linkage Clustering
2014
We are interested in the greedy method to compute an hierarchical complete linkage clustering. There are two known methods for this problem, one having a running time of \({\mathcal O}(n^3)\) with a space requirement of \({\mathcal O}(n)\) and one having a running time of \({\mathcal O}(n^2 \log n)\) with a space requirement of Θ(n 2), where n is the number of points to be clustered. Both methods are not capable to handle large point sets. In this paper, we give an algorithm with a space requirement of \({\mathcal O}(n)\) which is able to cluster one million points in a day on current commodity hardware.