Search results for " Combination"
showing 10 items of 923 documents
Comparative density-functional LCAO and plane-wave calculations ofLaMnO3surfaces
2005
We compare two approaches to the atomic, electronic, and magnetic structures of LaMnO3 bulk and the (001), (110) surfaces—hybrid B3PW with optimized LCAO basis set (CRYSTAL-2003 code) and GGA-PW91 with plane-wave basis set (VASP 4.6 code). Combining our calculations with those available in the literature, we demonstrate that combination of nonlocal exchange and correlation used in hybrid functionals allows to reproduce the experimental magnetic coupling constants Jab and Jc as well as the optical gap. Surface calculations performed by both methods using slab models show that the antiferromagnetic (AF) and ferromagnetic (FM) (001) surfaces have lower surface energies than the FM (110) surfac…
A semiempirical method based on geminal functions
1968
An attempt has been made to develop a semiempirical method which considers only the n- and π-electrons, with the eigenfunctions expressed as an antisymmetrized product of two-electron functions or geminals. These geminals are expressed as a linear combination of products of Huckel-type MO's and the matrix elements are evaluated assuming the strong orthogonality condition to hold among the geminals, with an average effective Hamiltonian where the interaction between paired electrons is explicitly included.
Ab Initio Methods for Excited States
2005
This chapter focuses mainly on the performance of ab initio methods for the description of spectroscopic molecular properties of compounds. Most of the quantum-chemical methods developed up to date are based on the concept of the one-electron wave function. The electronic states of a system with N electrons are described by a double expansion. Molecular orbitals (MOs) are one-electron wave functions expressed as linear combinations of a known one-electron basis set (K) and the N electron wave function is formulated in a many-electron basis set formed by determinants (or linear combination of them to form spin-adapted wave functions), built as normalized antisymmetric products of MOs. Accord…
First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3
2021
M.G.B. appreciates support from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01) offered by the Chongqing University of Posts and Telecommunications (CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. This study was supported by a grant from Latvian Research Council No. LZP-2018/1-0214 (for AIP). Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H202…
Disruption of apical-basal polarity of human embryonic stem cells enhances hematoendothelial differentiation
2007
Abstract During murine development, the formation of tight junctions and acquisition of polarity are associated with allocation of the blastomeres on the outer surface of the embryo to the trophoblast lineage, whereas the absence of polarization directs cells to the inner cell mass. Here, we report the results of ultrastructural analyses that suggest a similar link between polarization and cell fate in human embryos. In contrast, the five human embryonic stem cell (hESC) lines displayed apical-basal, epithelial-type polarity with electron-dense tight junctions, apical microvilli, and asymmetric distribution of organelles. Consistent with these findings, molecules that are components of tigh…
Intravenous BQ-123 and phosphoramidon reduce ventricular ectopic beats and myocardial infarct size in dogs submitted to coronary occlusion and reperf…
2001
Abstract The aim of this work was to investigate the influence of endothelin on myocardial ischemia and reperfusion in anaesthetized dogs. Animals were submitted to left thoracotomy and 120 min of left anterior descending coronary occlusion, followed by 180 min of reperfusion. Arterial blood pressure and electrocardiogram (ECG) were recorded in order to analyze heart rate (HR)–pressure product and production of ectopic beats. Infarcted areas were identified by a macroscopic staining method and infarct size was expressed as percentage of risk zone. To inhibit the effects of endothelin in a group of animals, we administered intravenously an endothelin synthesis inhibitor (phosphoramidon) and …
Dynamic shakedown of structures under repeated seismic loads
1995
Elastic, perfectly plastic structures are considered under the action of repeated short-duration exitations of seismic type acting in an unknown time sequence, but belonging to a given polyhedral excitation domain. The basic excitations (vertices of the polyhedron) are chosen as discrete-spectrum waves each with frequencies coincident with the first natural frequencies of the structure, and amplitudes related to the ground features and earthquake intensity (according to the Kanai and Tajimi filter model) in such a way that every admissible excitation-obtained as a linear convex combination of the basic ones-has a maximum power not exceeding a given value. In the framework of unrestricted dy…
Pharmacotherapy, drug-drug interactions and potentially inappropriate medication in depressive disorders.
2021
Introduction The aim of this study was to describe the number and type of drugs used to treat depressive disorders in inpatient psychiatry and to analyse the determinants of potential drug-drug interactions (pDDI) and potentially inappropriate medication (PIM). Methods Our study was part of a larger pharmacovigilance project funded by the German Innovation Funds. It included all inpatients with a main diagnosis in the group of depressive episodes (F32, ICD-10) or recurrent depressive disorders (F33) discharged from eight psychiatric hospitals in Germany between 1 October 2017 and 30 September 2018 or between 1 January and 31 December 2019. Results The study included 14,418 inpatient cases.…
The effect of oral contraceptives on orthodontic tooth movement in rat
2012
Introduction: The purpose of this study was to investigate the effect of ethinyl estradiol/norgestrel � used in some oral contraceptives- on orthodontic tooth movement in Wistar rats. Material and Methods: Forty eight female three-month old Wistar rats with an average weight of 250�25gr were divided into two experimental and control groups. One week prior to appliance insertion and during the appliance therapy period, 100 mcg/kg/day of ethinyl estradiol and 1mg/kg/days of norgestrel were administered to the experimental group by gavage; meanwhile the control group received an equivalent volume of Sodium Chloride 0.9 % (Saline). Maxillary central incisors were tipped distally by insertion of…
Global Initiative for Asthma (GINA) Strategy 2021 - Executive summary and rationale for key changes
2021
Funder: Global Initiative for Asthma