Search results for "iTED"
showing 10 items of 2408 documents
Protonation of the Biliverdin IXα Chromophore in the Red and Far-Red Photoactive States of a Bacteriophytochrome
2019
The tetrapyrrole chromophore biliverdin IXα (BV) in the bacteriophytochrome from Deinococcus radiodurans (DrBphP) is usually assumed to be fully protonated, but this assumption has not been systematically validated by experiments or extensive computations. Here, we use force field molecular dynamics simulations and quantum mechanics/molecular mechanics calculations with density functional theory and XMCQDPT2 methods to investigate the effect of the five most probable protonation forms of BV on structural stability, binding pocket interactions, and absorption spectra in the two photochromic states of DrBphP. While agreement with X-ray structural data and measured UV/vis spectra suggest that …
On the Low-Lying Excited States ofsym-Triazine-Based Herbicides
2005
We report a joint computational and luminescence study on the low-lying excited states of sym-triazines, namely, 1,3,5-triazine (1) and the ubiquitous herbicides atrazine [6-chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (2)] and ametryn [6-methylthio-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (3)]. Geometrical structures, energetics, and transition and state properties of I and 2 were computed at the TD-DFT, CASSCF, and CASPT2 levels of theory. The fluorescence and phosphorescence emission spectra, lifetimes, and fluorescence quantum yields were measured for the three compounds, and from these, the energies of the lowest excited states and their corresponding radiative rates…
First glimpse of the soft x-ray induced excited spin-state trapping effect dynamics on spin cross-over molecules.
2013
The dynamics of the soft x-ray induced excited spin state trapping (SOXIESST) effect of Fe(phen)(2)(NCS)(2) (Fe-phen) powder have been investigated by x-ray absorption spectroscopy (XAS) using the total electron yield method, in a wide temperature range. The low-spin (LS) state is excited into the metastable high-spin (HS) state at a rate that depends on the intensity of the x-ray illumination it receives, and both the temperature and the intensity of the x-ray illumination will affect the maximum HS proportion that is reached. We find that the SOXIESST HS spin state transforms back to the LS state at a rate that is similar to that found for the light induced excited spin state trapping (LI…
Long-Lived Electronic Coherence of Iodine in the Condensed Phase: Sharp Zero-Phonon Lines in the B↔X Absorption and Emission of I2 in Solid Xe
2015
Our study of B←X absorption of molecular iodine (I2) isolated in a low-temperature crystalline xenon has revealed an exceptionally long-lived electronic coherence in condensed phase conditions. The visible absorption spectrum shows prominent vibronic structure in the form of zero-phonon lines (ZPLs) and phonon side bands (PSBs). The resolved spectrum implies weak interaction of the chromophore to the lattice degrees of freedom. The coherence extends past the vibrational period of the excited state molecule, unlike that observed in any condensed phase environment for I2 so far. The ZP transitions from the relaxing B-state populations were resolved in the hot luminescence when the 532 nm lase…
Il contratto collettivo aziendale in una prospettiva comparata. Italia, Francia, Spagna e Stati Uniti a confronto
2014
Sulla scorta del metodo comparato, la tesi analizza le recenti modifiche alla disciplina del contratto collettivo aziendale in Italia, Francia e Spagna, introdotte dalla legge e dagli accordi interconfederali; l'obiettivo è dimostrare un tendenziale avvicinamento degli stati europei analizzati al sistema nord-americano di relazioni industriali, in cui il rapporto di lavoro è regolato non tanto dalla legge o dall'accordo di categoria, ma dal contratto aziendale.Vengono inoltre analizzati i recenti accordi collettivi firmati alla Fiat ed alla Chrysler a partire dal processo di integrazione iniziato nel 2009. According to the comparative method, the thesis analyses the recent changes to the di…
Limiting Auditor Liability? - Experimental Evidence on Risk and Ambiguity Attitudes under Real Losses
2009
This paper is motivated by the current debate on limiting auditor liability. In a laboratory experiment, the effect of limited versus unlimited liability on behavior under risk and ambiguity is investigated for risks involving small probabilities. The amount of liability is manipulated in such a way that subjects can pay with their show-up fee under limited liability, but they can suffer out-of-pocket losses under unlimited liability. Findings are that both risk aversion and ambiguity aversion are higher under unlimited liability than under limited liability, and these two constructs are correlated under unlimited liability. These findings provide new empirical evidence for the intuition th…
Limiting Liability? — Risk and Ambiguity Attitudes Under Real Losses
2013
Using a laboratory experiment in which the unlimited liability treatment involves real out-of-pocket losses, we investigate and compare the behavioral effects of auditors’ limited and unlimited liability on behavior under risk and ambiguity. We find that aversion to both risk and ambiguity are higher under unlimited liability than under limited liability, and that these two constructs are correlated under unlimited liability. Our findings explain why some auditors might be hindered in performing their duties properly under unlimited liability. Further, our findings emphasize the importance of appropriately modeling risk and ambiguity attitudes in economic models on liability.
Pseudo-Jahn–Teller Origin of the Metastable States in Sodium Nitroprusside
2003
Abstract A new model for the photochromic effect in sodium nitroprusside Na 2 [Fe(CN) 5 (NO)]·2H 2 O based on the concept of the pseudo-Jahn–Teller effect is proposed. The model takes into account the electron transfer from the Fe 2+ ion to the π ∗ orbitals of the NO-ligand as well as the vibronic mixing of three electronic states of the Fe–NO fragment through the non-symmetric and full symmetric modes. The problem is solved within the adiabatic approximation. Under certain conditions, the lower sheet of the adiabatic potential is shown to possess three minima with the increasing energies that correspond to the N-bound, sideways bound, and O-bound NO group. The barriers between the minima a…
Worldwide trends in population-based survival for children, adolescents, and young adults diagnosed with leukaemia, by subtype, during 2000–14 (CONCO…
2022
BACKGROUND Leukaemias comprise a heterogenous group of haematological malignancies. In CONCORD-3, we analysed data for children (aged 0-14 years) and adults (aged 15-99 years) diagnosed with a haematological malignancy during 2000-14 in 61 countries. Here, we aimed to examine worldwide trends in survival from leukaemia, by age and morphology, in young patients (aged 0-24 years). METHODS We analysed data from 258 population-based cancer registries in 61 countries participating in CONCORD-3 that submitted data on patients diagnosed with leukaemia. We grouped patients by age as children (0-14 years), adolescents (15-19 years), and young adults (20-24 years). We categorised leukaemia subtypes a…
Oral health of cystic fibrosis patients at a north american center: A pilot study
2019
Background The objective of this study was to describe the oral health status of Cystic Fibrosis (CF) children in a US facility. Material and Methods Twenty CF children ages 6-18 were recruited from Children’s Hospital of Wisconsin Pulmonary Clinic. Parents completed a health questionnaire. Clinical examinations checked dental caries using the dmft/DMFT index, dental hygiene using the Simplified Greene-Vermillion Index (DI-S), gingival inflammation using the Community Periodontal Index of Treatment Needs, and enamel defects using the modified Developmental Defects of Enamel Index. Results The majority (90%) brush twice a day, 65% consume sugary snacks, and 70% visit the dentist every 6 mont…