Search results for "Tree"
showing 10 items of 1841 documents
Semi-empirical Hartree-Fock calculations for KNbO 3 and KTaO 3
1997
As a first step in modeling the electronic structure of Perovskite-type ferroelectric mixed crystals K(Nb,Ta)O3, semiempirical calculations for pure KNbO3 and KTaO3 are performed with the intermediate neglect of the differential overlap (INDO) quantum chemical method. The calculations are mostly done for 40-atom supercells. The choice of the INDO parameters based on the comparison of results with ab initio and experimental data is discussed. INDO results for the equilibrium geometry and the (Gamma) -TO phonon frequencies are given. The results show that the accuracy of the INDO method is sufficient for reliably reproducing the energy differences on the order of 1 mRy (per formula unit) scal…
In vivo models and decision trees for formulation development in early drug development: A review of current practices and recommendations for biopha…
2018
The ability to predict new chemical entity performance using in vivo animal models has been under investigation for more than two decades. Pharmaceutical companies use their own strategies to make decisions on the most appropriate formulation starting early in development. In this paper the biopharmaceutical decision trees available in four EFPIA partners (Bayer, Boehringer Ingelheim, Bristol Meyers Squibb and Janssen) were discussed by 7 companies of which 4 had no decision tree currently defined. The strengths, weaknesses and opportunities for improvement are discussed for each decision tree. Both pharmacokineticists and preformulation scientists at the drug discovery & development interf…
Hartree–Fock study of adhesion and charge redistribution on the Ag/MgO(0 0 1) interface
2001
Abstract Ab initio study of the Ag/MgO(0 0 1) interfaces based on a quantitative analysis of the bonding in the interfacial region is provided in the framework of Hartree–Fock approach. We are describing the way interfacial electronic and other properties evolve as a function of metal coverage. General conclusion that could be drawn from our calculations is that chemical bond formation is not important for the Ag/MgO(0 0 1) perfect interface. Physisorption of Ag atoms over surface O 2− ions associated with atomic polarization and charge redistribution in the metal planes are the dominant effects. The adhesion energy is enhanced by the interaction of the substrate Mg 2+ ions with the surplus…
Linear scaling exchange gradients for Hartree–Fock and hybrid density functional theory
2000
Abstract A new method is introduced which allows to form the exchange part of self-consistent field energy gradients in a way which scales linearly with molecular size for molecules with a non-vanishing HOMO–LUMO gap. This is not only important for Hartree–Fock but as well for the popular hybrid density functional theory methods. The method preserves the optimized integral-driven structure of conventional direct methods. Efficiency and scaling behavior of the new method are illustrated for DNA fragments.
Molecular evolution and complete genome sequences in forensic analysis: Neisseria gonorrhoeae in a transmission case
2019
Molecular epidemiology and phylogenetic analyses are frequently used in the investigation of viral transmission cases in forensic contexts. Here, we present the methods and results of the analysis of a bacterial transmission in an alleged child abuse case using complete genome sequences obtained by high-throughput sequencing (HTS) methods.
Minimization of childhood maltreatment is common and consequential: results from a large, multinational sample using the childhood trauma questionnai…
2016
Childhood maltreatment has diverse, lifelong impact on morbidity and mortality. The Childhood Trauma Questionnaire (CTQ) is one of the most commonly used scales to assess and quantify these experiences and their impact. Curiously, despite very widespread use of the CTQ, scores on its Minimization-Denial (MD) subscale-originally designed to assess a positive response bias-are rarely reported. Hence, little is known about this measure. If response biases are either common or consequential, current practices of ignoring the MD scale deserve revision. Therewith, we designed a study to investigate 3 aspects of minimization, as defined by the CTQ's MD scale: 1) its prevalence; 2) its latent struc…
The impact of attachment distress on affect-centered mentalization: An experimental study in psychosomatic patients and healthy adults
2018
Introduction We investigated the impact of attachment distress on affect-centered mentalization in a clinical and a non-clinical sample, comparing mentalization in a baseline condition to mentalization under a condition of attachment distress. Methods The sample consisted of 127 adults who underwent inpatient psychosomatic treatment, and 34 mentally healthy adults. Affect-centered mentalization was assessed by analyzing participants’ narratives on interpersonal situations in a baseline condition with the Levels of Emotional Awareness Scale (LEAS), and an experimental condition inducing attachment distress with the Adult Attachment Projective Picture System (AAP). Unlike the LEAS, the AAP is…
A field study on solar-induced chlorophyll fluorescence and pigment parameters along a vertical canopy gradient of four tree species in an urban envi…
2013
Abstract: To better understand the potential uses of vegetation indices based on the sun-induced upward and downward chlorophyll fluorescence at leaf and at canopy scales, a field study was carried out in the city of Valencia (Spain). Fluorescence yield (FY) indices were derived for trees at different traffic intensity locations and at three canopy heights. This allowed investigating within-tree and between-tree variations of FY indices for four tree species. Several FY indices showed a significant (p < 0.05) and important effect of tree location for the species Morus alba (white mulberry) and Phoenix canariensis (Canary Island date palm). The upward FY parameters of M. alba, and the upward…
Field non-destructive determination of nectarine quality under deficit irrigation
2021
This study investigated the effects of deficit irrigation (DI) at different fruit growth stages and tree orientation on fruit quality of ‘September Bright’ nectarines (Prunus persica L. Batsch). Control trees were fully irrigated throughout the entire fruit development period, whereas deficit irrigation was supplied at fruit growth stage I (cell division, DI-I), II (pit hardening, DI-II), IIIa (cell expansion, DI-IIIa) and IIIb (fruit maturation, DI-IIIb). Non-destructive measurements of fruit maturity and quality were carried out using portable devices based on near-infrared spectrometry and pigment fluorescence on west- and east-oriented trees of an Open Tatura system. Chlorophyll degrada…
Upward and downward solar-induced chlorophyll fluorescence yield indices of four tree species as indicators of traffic pollution in Valencia
2013
Abstract: Passive steady-state chlorophyll fluorescence (Fs) provides a direct diagnosis of the functional status of vegetation photosynthesis. With the prospect of mapping Fs using remote sensing techniques, field measurements are mandatory to understand to which extent Fs allows detecting plant stress in different environments. Trees of four common species in Valencia were classified in either a low or a high local traffic exposure class based on their leaf magnetic value. Upward and downward hyperspectral fluorescence yield (FY) and indices based on the two Fs peaks (at 687 and 741 nm) were calculated. FY indices of P. canariensis and P. x acerifolia were significantly different between …