Search results for "Quantum"
showing 10 items of 9714 documents
Probing NiO nanocrystals by EXAFS spectroscopy
2010
Abstract The structure relaxation in nanocrystalline NiO (nano-NiO, 13 nm crystallite size) has been studied by X-ray absorption spectroscopy at the Ni K-edge at 300 K. Conventional single-scattering analysis of the EXAFS signals from the first two coordination shells showed a lattice volume expansion by about 1% and a contraction of the Ni–O bonds by about 0.5% in nano-NiO compared to microcrystalline NiO. A more sophisticated approach, based on a combination of classical molecular dynamics and ab initio multiple-scattering EXAFS theory, allowed us to interpret both static relaxation and lattice dynamics in nano-NiO.
Double-Electron Excitations in L-edges X-ray-Absorption Spectra of W, Ir and Cs Oxide Compounds
1993
Very strong double-electron excitations have been observed for the first time in the W, Ir L 3-edge and Cs L 1,2,3-edges X-ray-absorption spectra of tungsten and iridium oxide thin films and cesium oxide containing glasses. They are expressed as peaks with a width of several electron-volts located at the absorption background above the edge. The positions of these features are in good agreement with atomic calculations in the Z+1 approximation. They can be attributed to the transitions 2p4d → 5d5d for the L 2,3-edges and 2s4d → 6p5d for the L 1-edge with the dipole selection rules for the angular and total angular momentum ΔL=±1, ΔJ=0,±1.
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…
International workshop on next generation gamma-ray source
2022
Journal of physics / G 49(1), 010502 (2022). doi:10.1088/1361-6471/ac2827
Radiation from multi-GeV electrons and positrons in periodically bent silicon crystal
2014
A periodically bent Si crystal is shown to efficiently serve for producing highly monochromatic radiation in a gamma-ray energy spectral range. A short-period small-amplitude bending yields narrow undulator-type spectral peaks in radiation from multi-GeV electrons and positrons channeling through the crystal. Benchmark theoretical results on the undulator are obtained by simulations of the channeling with a full atomistic approach to the projectile-crystal interactions over the macroscopic propagation distances. The simulations are facilitated by employing the MBN Explorer package for molecular dynamics calculations on the meso-, bio- and nano-scales. The radiation from the ultra-relativist…
An experimental method for the determination of the photon flow reflected and absorbed by aqueous dispersions containing polycrystalline solids in he…
1991
An experimental method for the evaluation of the photon flow reflected and absorbed by aqueous dispersions containing polycrystalline solids is proposed. The method is based on actinometric measurements. It is shown that the values obtained are independent of the particle sizes and of the concentration of the solids at least in the experimental conditions and in the range used in the present study (particle size range: 40–500 μm; solids concentration: 0.1–2 g liter−1). The results suggest that the values obtained should be attributed to the interfaces formed between the surface of the solids and the medium. The method is applied to a photocatalytic reaction, namely to the photodegradation o…
Jet-torus connection in radio galaxies
2017
High-resolution Very-Long-Baseline Interferometry observations of active galactic nuclei have revealed asymmetric structures in the jets of radio galaxies. These asymmetric structures may be due to internal asymmetries in the jet, could be induced by the different conditions in the surrounding ambient medium including the obscuring torus, or a combination of the two. In this paper we investigate the influence of the ambient medium (including the obscuring torus) on the observed properties of jets from radio galaxies. We performed special-relativistic hydrodynamic (RHD) simulations of over-pressured and pressure-matched jets using the special-relativistic hydrodynamics code \texttt{Ratpenat}…
Surface plasmon-polariton amplifiers
2012
Propagation of surface plasmons at metal surfaces is receiving much interest nowadays because of its broad range of potential applications, like subwavelength photonics or biosensing. Although plasmonic devices achieve unique properties, surface plasmons suffer from high attenuation because of the absorption losses in the metal. This limitation can be overcome by providing the material adjacent to the metal with optical gain. Under these conditions, absorption losses are compensated and the propagation length of the plasmon is significantly increased. In this work, a review of plasmonic amplifiers is presented. To this end, the state of the art of such devices and the propagation characteri…
A quantum mechanics/molecular mechanics study of the acylation reaction of TEM1 β-lactamase and penicillanate
2000
The acylation step in β-lactamase catalyzed hydrolysis of β-lactams has been explored by means of a quantum mechanics/molecular mechanics approach (AM1/CHARMM). The TEM1 enzyme, a class A β-lactamase, and the penicillanate constitute the system employed in our study. The entire molecular system is divided into a quantum and a classical region: the quantum part is composed by the substrate, the serine Ser70 and the essential moieties of key active site residues, Lys73, Ser130 and Glu166, as well as a water molecule present in the active site region, while the classical part is formed by the remaining residues and structural waters of the enzyme. In particular, the sequence of steps proposed …