Search results for "Orbit"
showing 10 items of 1104 documents
Tuning the hole injection barrier in the intermolecular charge-transfer compoundDTBDT-F4TCNQ at metal interfaces
2014
Molecular monolayers of the charge-transfer salt dithienobenzodithiophene-tetrafluorotetracyanoquinodimethane (DTBDT-F${}_{4}$TCNQ) have been deposited on C(R$15\ifmmode\times\else\texttimes\fi{}3$)/W(110), Co/W(110), and hcp Co(0001) using molecular beam epitaxy in an ultrahigh vacuum. The integrity of the deposited molecules has been confirmed by scanning tunneling microscopy. Scanning tunneling spectroscopy has been used to determine the energetic positions of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital of acceptor and donor in the pure and in the mixed phase. The mixed charge transfer phase exhibits a new HOMO close to the Fermi edge depicting a charge tra…
Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites
2017
Quaternary chalcopyrites have shown to exhibit tunable band gaps with changing anion composition. Inspired by these observations, the underlying structural and electronic considerations are investigated using a combination of experimentally obtained structural data, molecular orbital considerations, and density functional theory. Within the solid solution Cu2ZnGeS4-x Se x , the anion bond alteration parameter changes, showing larger bond lengths for metal-selenium than for metal-sulfur bonds. The changing bonding interaction directly influences the valence and conduction band edges, which result from antibonding Cu-anion and Ge-anion interactions, respectively. The knowledge of the underlyi…
Unveiling the Sulfur–Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond
2018
open 12 si MIUR “PRIN 2015” funds (Grant Number 2015F59J3R) By combining rotational spectroscopy in supersonic expansion with the capability of state-of-the-art quantum-chemical computations in accurately determining structural and energetic properties, the genuine nature of a sulfur–sulfur chalcogen bond between dimethyl sulfide and sulfur dioxide has been unveiled in a gas-jet environment free from collision, solvent and matrix perturbations. A SAPT analysis pointed out that electrostatic S⋅⋅⋅S interactions play the dominant role in determining the stability of the complex, largely overcoming dispersion and C−H⋅⋅⋅O hydrogen-bond contributions. Indeed, in agreement with the analysis of the…
Optimal Starting Conditions for the Rendezvous Maneuver, Part 2: Mathematical Programming Approach
2008
In a companion paper (Part 1, J. Optim. Theory Appl. 137(3), [2008]), we determined the optimal starting conditions for the rendezvous maneuver using an optimal control approach. In this paper, we study the same problem with a mathematical programming approach.
Real structures on nilpotent orbit closures
2021
We determine the equivariant real structures on nilpotent orbits and the normalizations of their closures for the adjoint action of a complex semisimple algebraic group on its Lie algebra.
Hidden attractor and homoclinic orbit in Lorenz-like system describing convective fluid motion in rotating cavity
2015
Abstract In this paper a Lorenz-like system, describing convective fluid motion in rotating cavity, is considered. It is shown numerically that this system, like the classical Lorenz system, possesses a homoclinic trajectory and a chaotic self-excited attractor. However, for the considered system, unlike the classical Lorenz system, along with self-excited attractor a hidden attractor can be localized. Analytical-numerical localization of hidden attractor is demonstrated.
Accidental displacement and migration of endosseous implants into adjacent craniofacial structures: A review and update
2011
Objectives: Accidental displacement of endosseous implants into the maxillary sinus is an unusual but potential complication in implantology procedures due to the special features of the posterior aspect of the maxillary bone; there is also a possibility of migration throughout the upper paranasal sinuses and adjacent structures. The aim of this paper is to review the published literature about accidental displacement and migration of dental implants into the maxillary sinus and other adjacent structures. Study Design: A review has been done based on a search in the main on-line medical databases looking for papers about migration of dental implants published in major oral surgery, periodon…
Conformational behaviour of 2,2?-bipyrrole
1986
The rotational potential around the interannular bond in 2,2′-bipyrrole has been calculated making use of standard minimal STO-3G and split valence 4-31G basis sets. Geometrical optimization concerning the most significant interannular internal parameters has been performed with both basis sets. The trans conformer is predicted to be more stable than the cis. The minimal basis set predicts the existence of a cisoid-gauche minimum which after limited optimization becomes very shallow and it seems to be an artifact of the rigid rotor approximation. At 4-31G level, both the trans and cis conformers represent maxima in the potential curve and two gauche minima appear at θ=46.0° and θ=147.6°, th…
The development and validation of a rapid method for the determination of antimicrobial agent residues in milk and meat using ultra performance liqui…
2014
Abstract A new multi-class method has been developed for the identification and quantification of the residues of 26 antibiotics from different classes (sulfonamides, macrolides, tetracyclines, penicillins, and quinolones) in milk and meat by ultra performance liquid chromatography coupled to hybrid quadrupole – high resolution Orbitrap mass spectrometry (UPLC–qOrbitrap). The sample preparation included extraction of two analytical portions with acetonitrile and 5% trichloroacetic acid, respectively, followed by centrifugation and filtration. The method was validated over three days at 50% of MRL (maximum residue limit) set in the European Union. Experiments on spiked meat and milk samples …
Canard-cycle transition at a fast–fast passage through a jump point
2014
Abstract We consider transitory canard cycles that consist of a generic breaking mechanism, i.e. a Hopf or a jump breaking mechanism, in combination with a fast–fast passage through a jump point. Such cycle separates two types of canard cycles with a different shape. We obtain upper bounds on the number of periodic orbits that can appear near the canard cycle, and this under very general conditions.