Search results for "ground"
showing 10 items of 2432 documents
Stepwise formation of a pentanuclear Ni4Cu heterometallic complex exhibiting a vertex-sharing defective double-cubane core and diphenoxo- and phenoxo…
2013
Sequential reaction of a N5O3 octadentate tripodal ligand with Ni(2+) and subsequently with Cu(2+) and azide ligand afforded the first example of a heterobridged (phenoxo/μ(1,1)-azido) pentanuclear heterometallic (Ni4Cu) compound, which exhibits a centrosymmetric vertex-sharing defective double-cubane structure. The study of the magnetic properties reveals that the compound shows ferromagnetic interaction interactions, leading to an S = 9/2 spin ground state. Density functional theory calculations on the X-ray structure and model compounds predict ferromagnetic interactions through the magnetic exchange pathways involving each couple of metal ions.
Novel azobenzene precursors for NLO active polyuretanes: Synthesis, quantum chemical and experimental characterization
2009
Abstract For the development of electro optical active polyurethanes six new derivatives of 2-{(2-hydroxyethyl)-[4-(4-nitrophenylazo)phenyl]amino}ethanol and two of 2-{(2-hydroxyethyl)-[4-(5-nitropyridin-2-ylazo)phenyl]amino}ethanol were synthesized by azocoupling reaction. Molecular geometry, hyperpolarizability βFF and ground state dipole moment μg were acquired by RHF ab initio (6–31G∗∗) calculations using HyperChem software package. To characterize NLO performance of synthesized azo compounds second order non linear coefficients d31 and d33 were measured as function of chromophore load in guest–host films (PMMA). Eight synthesized compounds can be grouped in four similar gross formula p…
Many-body perturbation theory calculations using the yambo code
2019
Abstract yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo’s capabilities include the calculation of linear response quantities (both independent-particle and including electron–hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron–phonon i…
Fluorescence-Based Screening of Cytochrome P450 Activities in Intact Cells
2013
Fluorimetric methods to assess cytochrome P450 (P450) activities that do not require metabolite separation have been developed. These methods make use of non- or low-fluorescent P450 substrates that produce highly fluorescent metabolites in aqueous solutions. The assays are based on the direct incubation of intact cells in culture with appropriate fluorogenic probe substrates, followed by fluorimetric quantification of the product formed and released into incubation medium. We describe a battery of fluorescence assays for rapid measurement of the activity of nine P450s involved in drug metabolism. For each individual P450 activity the probe showing the best properties (highest metabolic rat…
Coupled-cluster techniques for computational chemistry: The CFOUR program package
2020
An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the evolution of the program since its inception in 1989, a comprehensive presentation is given of its well-known capabilities for high-level coupled-cluster theory and its application to molecular properties. Subsequent to this generally well-known background information, much of the remaining content focuses on lesser-known capabilities of CFOUR, most of which have become available to the public only recently or will become available in the near future. Each of these new features is illustrated by a representative example, with additional discussion targeted to educating users as to classes of …
Consumer texture preferences: Effect of age, gender and previous experience
2000
Four different strawberry candies with varying thickening agents (pectin, gelatin, starch, and gelatin + starch) were rated by three consumer age groups: teenagers (13–14 years), young adults (19–23 years) and the middle-aged (40–63 years) (n = 60 in each group). Age, gender, use frequencies and hedonic ratings often commercial candy types were collected as background information. Four preference groups were found by using preference mapping. The most important factor predicting preference of a sample were hedonic evaluations of commercial candies whose texture was similar to that of the test sample. If the consumers gave high hedonic ratings to one sample they also tended to report liking …
2021
Objectives: Inadequate oral hygiene still leads to many serious diseases all over the world. Therefore, this study aimed to analyze scientific research in the field of oral health in order to be able to comprehend their relevant subject areas, research connections, or developments. Methods: This study aimed to assess the global publication output on oral hygiene to create a world map that provides background information on key players, trends, and incentives of research. For this purpose, established bibliometric parameters were combined with state-of-the-art visualization techniques. Results: This study shows the actual key players of research on oral hygiene in high-income economies with …
Accessibility of eGovernment Web Sites: Towards a Collaborative Retrofitting Approach
2010
Published version of a chapter from the book: Computers Helping People with Special Needs.The original publication is available at www.springerlink.com: http://dx.doi.org/10.1007/978-3-642-14097-6_75 Accessibility benchmarking is efficient to raise awareness and initiate competition. However, traditional benchmarking is of little avail when it comes to removing barriers from eGovernment web sites in practice. Regulations and legal enforcement may be helpful in a long-term perspective. For more rapid progress both vendors and web site maintainers are willing to take short-term action towards improvements, provided that clear advise is available. The approach of the eGovernment Monitoring pro…
Recent trends in rapid detection of influenza infections by bio and nanobiosensor
2018
Abstract A literature update has been made about the progress and improvements in the use of biosensors for sensitive, rapid and specific detection of influenza virus. Background information about influenza virus and its structure together with a general discussion about the characteristics and significant aspects of different types of biosensors were used as a frame to put inside the main recent developments on the use of nanobiosensors for the detection of influenza virus. Working criteria of biosensors and their applications in different species of influenza virus diagnosis have been the primary concern of this review, which critically discusses the main advantages and limitations of stu…
Cone-beam computed tomography and its applications in dental and maxillofacial radiology.
2020
Cone-beam computed tomography (CBCT) was first used in dental and maxillofacial radiology (DMFR) at the end of the 1990s. Since then, it has been successfully established as the standard three-dimensional radiographic imaging technique in DMFR, with a wide variety of applications in this field. This manuscript briefly reviews the background information on the technology and summarises available data on effective dose and dose optimisation. In addition, typical clinical applications and indications of the technique in DMFR are presented.