Search results for "hell"

Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in …

2000

The size-consistent self-consistent matrix dressing method has been applied on an open-shell single-configuration reference state. Once the reference state is converged, several low-lying roots can be obtained for the dressed configuration interaction (CI) matrices of appropriate symmetry. The CI matrices were built with a complete-active-space singles and doubles CI method in order to deal properly with multiconfiguration excited states. The vertical ionization and ionization–excitation transitions are obtained from the difference to the closed shell ground-state energy of the neutral molecule. The method has been applied to NH+3 and N+2 using atomic natural orbital basis sets and state-av…

Geant4-aided Quantum State Selective Decay Spectroscopy of 213 Ra

2017

Utilizing the excellent mass resolving power of SHIPTRAP and the charged-particle-g multicoincidence setup TASISpec, the decay path of the 213Ra ground state can be exclusively studied. Based on virtual experiments with Geant4 it is possible to refine the a-branching ratios of the 213Ra ground state as well as g-ray branching ratios in the 209Rn daughter. The present study provides a proof of concept where clean quantum-state selective particle-g decay spectroscopy is used in conjunction with detailed Geant4 Monte-Carlo simulations to gain insight into nuclear structure properties.

A Discussion of Some Problems Associated with the Quantum Mechanical Treatment of Open-Shell Molecules

2003

Calculations of the atomic structure of the KNbO3 (110) surface

2000

Abstract The O-terminated KNbO 3 (110) surface is modeled using a semi-empirical shell model and two different short-range interatomic potentials. We find this surface to be unstable with respect to a strong reconstruction and K-termination. This conclusion is confirmed by preliminary calculations using the ab initio linear combination of atomic orbitals (LCAO) formalism.

Nanoreactors for the multi-functionalization of poly-histidine fragments

2019

Water-soluble MBHA derivatives were found to self-assemble in a water environment to generate aggregates showing core–shell architectures. The aggregates appeared to be capable of working as nanoreactors performing a multi-functionalization of poly-histidine fragments, which after an initial interaction with the solvated oligo(ethylene glycol) shell reach the reactive core.

A 58-electron superatom-complex model for the magic phosphine-protected gold clusters (Schmid-gold, Nanogold®) of 1.4-nm dimension

2011

We have re-investigated the structural identity of the famous gold-phosphine-halide Au:PR3:X compound having 55–69 gold atoms and core size of 1.4 nm (similar to “Schmid gold” or Nanogold®) from the viewpoint of the Superatom-Complex (SAC) model for ligand protected metal clusters, and in consideration of the ligand-adatom groups observed previously for the structurally known 39-atom cluster [Au39(PR3)14Cl6]−1. Density functional theory is used to define the formation energy of various compositions and structures, enabling a comparison of the stability of different cluster-sizes. In agreement with the SAC model, we find a strong correlation between optimal energy and delocalized electron sh…

General occurrence of polar twisted minima in the ionic singlet excited surfaces of polyenes

1982

Except for a few cases, the lowest closed shell SCF solutions for the twisted geometries of polyenes involves delocalized nonpolarized MO’s, and represents a meaningless mixture of radicalar gound state and ionic excited states. Higher (quasi) solutions allow a realistic approach of the polarized ionic states. Orthogonality to the radicalar ground state may be imposed without important loss of energy. Further extensive CI does not modify significantly the situation. These statements are illustrated through ab initio calculations of butadiene and hexatriene. This approach allows us to show that slight distortions stablize polar minima even in ’’homosymmetric’’ molecules such as all‐trans hex…

AISF position paper on liver disease and pregnancy.

2016

Abstract The relationship between liver disease and pregnancy is of great clinical impact. Severe liver disease in pregnancy is rare; however, pregnancy-related liver disease is the most frequent cause of liver dysfunction during pregnancy and represents a severe threat to foetal and maternal survival. A rapid differential diagnosis between liver disease related or unrelated to pregnancy is required in women who present with liver dysfunction during pregnancy. This report summarizes the recommendation of an expert panel established by the Italian Association for the Study of the Liver (AISF) on the management of liver disease during pregnancy. The article provides an overview of liver disea…

New Alternative in the Methodology of Extraction and Dyeing with Active Molecules Derived from Vegetal Sources

2016

Abstract The general objective of this study refers to the identification of a sustainable and physical methodology of extraction of active compounds, envisaging the preservation of the high purity active natural dye molecule from nut shell (juglone), even under the conditions of an extraction performed in a mixt solvent medium (water-ethanol). The second major objective of the study consists of the application of these above mentioned dyes onto natural and synthetic substrates, thus making a correlation between their colour attributes and the fibrous composition of the substrates they are applied on. The motivation of this research was given by the identification of an improved extraction …

Chemical Constituents ofGynura cusimbuaAerial Parts

2007

Abstract The essential oil isolated from the aerial parts of Gynura cusimbua was analyzed by GC and GC/MS. Forty-seven constituents totaling 91.92% of the oil were identified. The major constituents of the oil are myrcene (31.0%), β- phellandrene (12.43%), eugenol (6.34%), α-humulene (6.20%), dodecyl acrylate (6.09%), α-copaene (5.61%), phytol (3.21%), germacrene D (3.0%), cryptone (2.04%), 2,4-ditertbutylphenol (1.62%), α-pinene (1.33%), α-cadinene (1.26%), caryophyllene oxide (1.24%) and β-caryophyllene (1.08%).