Search results for "iTED"
showing 10 items of 2408 documents
Theoretical characterization of the lowest-energy absorption band of pyrrole
2002
The lowest-energy band of the electronic spectrum of pyrrole has been studied with vibrational resolution by using multiconfigurational second-order perturbation theory (CASPT2) and its multistate extension (MS–CASPT2) in conjunction with large atomic natural orbital-type basis sets including Rydberg functions. The obtained results provide a consistent picture of the recorded spectrum in the energy region 5.5–6.5 eV and confirm that the bulk of the intensity of the band arises from a ππ∗ intravalence transition, in contradiction to recent theoretical claims. Computed band origins for the 3s,3p Rydberg electronic transitions are in agreement with the available experimental data, although new…
El laberinto de la sucesión de estados respecto de los tratados internacionales sobre derechos humanos
2021
This Article analyses the effects of succession of States in respect of international treaties on human rights. This is a matter not codified by the Vienna Convention on Succession of States in respect of Treaties. We have to bear in mind that human rights treaties have been adopted by international organisations, which have developed their own practice both for the succession of States as States Members of an international organisation and for the succession of States as Contracting Parties to treaties that the United Nations, the Council of Europe or the European Union have adopted in the field of human rights.
Development of trust in the CEO-chair relationship
2017
Purpose The purpose of this paper is to explore the trust development in the dyadic relationship of CEO and chair of the board. Design/methodology/approach A narrative approach is adopted to examine the meanings that CEOs and chairpersons give to trust in their relationship, and to explore trust as an evolving phenomenon that can increase or decline over the course of the relationship. The data include 16 CEO-chair dyads from Finnish limited companies. Findings The results suggest that trust may exist on different levels and evolve in various ways during the course of the relationship. Integrity and agreement on company strategy are proposed to form the foundation for trust in the CEO-chai…
Organic Nitrate Therapy, Nitrate Tolerance, and Nitrate-Induced Endothelial Dysfunction: Emphasis on Redox Biology and Oxidative Stress
2015
Abstract Organic nitrates, such as nitroglycerin (GTN), isosorbide-5-mononitrate and isosorbide dinitrate, and pentaerithrityl tetranitrate (PETN), when given acutely, have potent vasodilator effects improving symptoms in patients with acute and chronic congestive heart failure, stable coronary artery disease, acute coronary syndromes, or arterial hypertension. The mechanisms underlying vasodilation include the release of •NO or a related compound in response to intracellular bioactivation (for GTN, the mitochondrial aldehyde dehydrogenase [ALDH-2]) and activation of the enzyme, soluble guanylyl cyclase. Increasing cyclic guanosine-3′,-5′-monophosphate (cGMP) levels lead to an activation of…
Serological Evidence for Multiple Strains of Canine Norovirus in the UK Dog Population
2013
International audience; Noroviruses are associated with intestinal disease in humans, cows, pigs, mice, and, more recently, dogs. In 2007, the first canine norovirus (CNV) was identified and characterized in Italy. Subsequent studies have identified CNV in stools of dogs from Portugal, Greece, and the United States. To investigate the prevalence of CNV in the UK dog population, 228 canine stool samples were screened for CNV by qPCR, and 396 serum samples were screened for anti-CNV antibodies. qPCR of RNA extracted from canine stool samples did not reveal any CNV-positive samples, based on samples collected from diarrhoeic and control dogs in 2012-2013. CNV virus-like particles to three diff…
Xanthone-photosensitized detoxification of the veterinary anthelmintic fenbendazole
2013
Fenbendazole (1) is a common veterinary anthelmintic, toxic to water living microorganisms. Fluorescence quantum yields of 1 were found to be 0.11 in acetonitrile, 0.068 in methanol, 0.034 in cyclohexane, and 0.013 in water. The singlet excited state energy was ca. 96 kcal mol(-1) in all solvents. The phosphorescence spectrum of 1 in ethanol at 77 K displayed a maximum at 450 nm, leading to a triplet energy of 75 kcal mol(-1). Experimental excited state energies agree well with the results of OFT calculations at the time-dependent B3LYP/6-311+G(d,p)//B3LYP/6-31G(d) level. Laser flash photolysis (LFP) of 1 at 266 nm led to transients absorbing in the 300-700 nm range, ascribed to radical cat…
Analytic UHF-CCSD(T) second derivatives: implementation and application to the calculation of the vibration-rotation interaction constants of NCO and…
1998
An implementation of analytic open-shell UHF-CCSD(T) second derivatives is presented. To demonstrate applicability and test the accuracy of the UHF-CCSD(T) approach for the determination of spectroscopical parameters, vibration-rotation interaction constants were calculated for the ground (12Π) and first electronically excited (12Σ) states of the NCO and NCS radicals. In addition, harmonic vibrational frequencies for both states, the Renner-Teller parameter for the ground state, as well as the 12Π→12Σ excitation energy are reported. While the computed values are in good agreement with reliable experimental information for NCO, most of the data presented for NCS are predictions of quantities…
A coupled cluster study of the 1 1A1g and 1 1B2u states of benzene
1998
A theoretical investigation of the equilibrium structures and harmonic frequencies of the 1 1A1g and 1 1B2u states of benzene is presented. The performance of coupled cluster singles (CCS), the recently proposed CC2 model, and coupled cluster singles and doubles (CCSD) is compared. The CC2 ground and excited states frequencies are a significant improvement of the CCS results and are relatively close to the CCSD results. A comparative analysis of the vibrations in the two electronic states of both C6H6 and C6D6 is presented. The reliability of predicted shifts in harmonic frequencies between the two states and isotopic shifts is estimated on the basis of the convergence in the CCS, CC2, and …
Effective hemostasis during minor surgery in a case of hereditary combined deficiency of vitamin K-dependent clotting factors.
2009
Combined deficiency of the vitamin K-dependent clotting factors (VKCFD) is a rare bleeding disorder involving defective gamma-carboxylation of coagulation factors II , VII, IX and X as well as natural anticoagulants protein C and protein S. The disease is characterized by a cluster of different, often life threatening, bleeding symptoms occurring both spontaneously and in a surgical setting. In the present paper we describe two different treatment modalities to be used both in a programmed surgical procedure and in an emergency scenario. As this disease is a natural model that resembles oral anticoagulation, our experience discloses a possible rationale in the use of recombinant activated …
Hereditary combined deficiency of the vitamin K-dependent clotting factors
2010
Abstract Hereditary combined vitamin K-dependent clotting factors deficiency (VKCFD) is a rare congenital bleeding disorder resulting from variably decreased levels of coagulation factors II, VII, IX and X as well as natural anticoagulants protein C, protein S and protein Z. The spectrum of bleeding symptoms ranges from mild to severe with onset in the neonatal period in severe cases. The bleeding symptoms are often life-threatening, occur both spontaneously and in a surgical setting, and usually involve the skin and mucosae. A range of non-haemostatic symptoms are often present, including developmental and skeletal anomalies. VKCFD is an autosomal recessive disorder caused by mutations in …