Search results for "Quantum"
showing 10 items of 9714 documents
Co-reductive fabrication of carbon nanodots with high quantum yield for bioimaging of bacteria
2018
A simple and straightforward synthetic approach for carbon nanodots (C-dots) is proposed. The strategy is based on a one-step hydrothermal chemical reduction with thiourea and urea, leading to high quantum yield C-dots. The obtained C-dots are well-dispersed with a uniform size and a graphite-like structure. A synergistic reduction mechanism was investigated using Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. The findings show that using both thiourea and urea during the one-pot synthesis enhances the luminescence of the generated C-dots. Moreover, the prepared C-dots have a high distribution of functional groups on their surface. In this work, C-dots proved …
Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on m…
2017
We re-investigate the image charge model of Iori and Corni (Iori and Corni, J. Comput. Chem. 2008, 29, 1656). We find that a simple symmetrization of their model allows to obtain quantitatively correct results for the electrostatic interaction of a water molecule with a metallic surface. This symmetrization reduces the magnitude of the electrostatic interaction to less than 10% of the total interaction energy. © 2017 Wiley Periodicals, Inc.
Structural Origin of Metal Specificity in Isatin Hydrolase from Labrenzia aggregata Investigated by Computer Simulations.
2017
We performed quantum-chemical calculations, ab initio molecular dynamics, hybrid quantum mechanics/molecular mechanics (QM/MM) and enhanced sampling metadynamics simulations to investigate the origin of metal specificity in isatin hydrolase from Labrenzia aggregata. The peculiar octahedral binding geometry of the Mn2+ ion in the Michaelis complex includes both the isatin substrate and the catalytic water within the first coordination shell of the cation. Our calculations show that the same arrangement of the ligands cannot be efficiently achieved in the presence of other small divalent metal cations such as Zn2+ or Cu2+ . On the contrary, bulkier alkaline-earth cations such as Mg2+ , which …
Anomalous and normal Hall effect in hydrogenated amorphous Si prepared by plasma enhanced chemical vapor deposition
2010
The double sign anomaly of the Hall coefficient has been studied in p -doped and n -doped hydrogenated amorphous silicon grown by plasma enhanced chemical vapor deposition and annealed up to 500 °C. Dark conductivity as a function of temperature has been measured, pointing out a conduction mechanism mostly through the extended states. Anomalous Hall effect has been observed only in the as-deposited n -doped film, disappearing after annealing at 500 °C, while p -doped samples exhibit normal Hall effect. When Hall anomaly is present, a larger optical band gap and a greater Raman peak associated with Si-H bond are measured in comparison with the cases of normal Hall effect. The Hall anomaly wi…
The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis
2014
An enrichment ratio is derived from the decomposition of the crystal contact surface between pairs of interacting chemical species. The propensity of different contact types to form is investigated.
DFT modelling of oxygen adsorption on the Ag-doped LaMnO3 (001) surface
2019
This study was partly financed by the State Education Development Agency of the Republic of Latvia via the Latvian State Scholarship (A.A.) and Latvia-Ukraine Project (Grant LV-UA/2018/2 to E.K.). The work of T.I. is performed under the state assignment of IGM SB RAS. Also, this research was partly supported by the Ministry of Education and Science of the Republic of Kazakhstan in the framework of the scientific and technology Program BR05236795 ‘‘Development of Hydrogen Energy Technologies in the Republic of Kazakhstan’’. The authors thank M. Sokolov for technical assistance and valuable suggestions.
A measurement of the neutron to 199Hg magnetic moment ratio
2014
The neutron gyromagnetic ratio has been measured relative to that of the 199Hg atom with an uncertainty of 0.8 ppm. We employed an apparatus where ultracold neutrons and mercury atoms are stored in the same volume and report the result γn/γHg=3.8424574(30).
Facile Synthesis of Fluorescent Polymer Nanoparticles by Covalent Modification-Nanoprecipitation of Amine-Reactive Ester Polymers
2015
Emission wavelength control in fluorescent nanoparticles (NPs) is crucial for their applications. In the case of inorganic quantum dots or dye-impregnated silica NPs, such a control is readily achieved by changing the size of the particles or choosing appropriate fluorescent dyes, respectively. A similar modular approach for controlling the emission wavelength of fluo-rescent polymer NPs, however, is difficult. This article reports on fluorescent polymer NPs, the synthesis of which provides a platform for a modular approach towards the preparation of fluorescent NPs of desired emission wavelength. Atom-transfer radical polymerization (ATRP) is employed to synthesize reactive ester polymers,…
Intrinsic spin-orbit interaction in diffusive normal wire Josephson weak links: Supercurrent and density of states
2015
We study the effect of the intrinsic (Rashba or Dresselhaus) spin-orbit interaction in superconductor--nanowire--superconductor (SNS) weak links in the presence of a spin-splitting field that can result either from an intrinsic exchange field or the Zeeman effect of an applied field. We solve the full non-linear Usadel equations numerically and analyze the resulting supercurrent through the weak link and the behavior of the density of states in the center of the wire. We point out how the presence of the spin-orbit interaction gives rise to a long-range spin triplet supercurrent, which remains finite even in the limit of very large exchange fields. In particular, we show how rotating the fi…
Local Structure Studies of Ti for SrTi16O3 and SrTi18O3 by Advanced X-ray Absorption Spectroscopy Data Analysis
2015
Strontium titanate is a model quantum paraelectric in which in the region of dominating quantum statistics the ferroelectric instability is inhibited due to nearly complete compensation of the harmonic contribution into ferroelectric soft mode frequency by the zero-point motion contribution. The enhancement of atomic masses by the substitution of 18O for 16O decreases the zero-point atomic motion and low-T ferroelectricity in SrTi18O3 is realized. In this study we report on the local structure of Ti in SrTi16O3 and SrTi18O3 by Ti K-edge extended x-ray absorption fine structure measurements in temperature range 6 – 300 K.