Search results for "General Physics and Astronomy"
showing 10 items of 6576 documents
Stability, electronic structure, and optical properties of protected gold-doped silver Ag29−xAux (x = 0–5) nanoclusters
2017
In this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters (BDT: 1,3-benzenedithiol; TPP triphenylphosphine) with x = 0-5. The aim of this work is to shed light on the most favorable doped structures by comparing our results with previously published experimental data. The calculated relative energies, ranging between 0.8 and 10 meV per atom, indicate that several doped Ag29-xAux nanoclusters are likely to co-exist at room temperature. However, only the Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters that have direct bon…
Unravelling the Intertwined Atomic and Bulk Nature of Localised Excitons by Attosecond Spectroscopy
2021
The electro-optical properties of most semiconductors and insulators of technological interest are dominated by the presence of electron-hole quasi-particles, called excitons. The manipulation of excitons in dielectrics has recently received great attention, with possible applications in different fields including optoelectronics and photonics. Here, we apply attosecond transient reflection spectroscopy in a sequential two-foci geometry and observe sub-femtosecond dynamics of a core-level exciton in bulk MgF2 single crystals. Furthermore, we access absolute phase delays, which allow for an unambiguous comparison with theoretical calculations. Our results show that excitons surprisingly exhi…
GPU-accelerated time integration of Gross-Pitaevskii equation with discrete exterior calculus
2022
The quantized vortices in superfluids are modeled by the Gross-Pitaevskii equation whose numerical time integration is instrumental in the physics studies of such systems. In this paper, we present a reliable numerical method and its efficient GPU-accelerated implementation for the time integration of the three-dimensional Gross-Pitaevskii equation. The method is based on discrete exterior calculus which allows us the usage of more versatile spatial discretization than traditional finite difference and spectral methods are applicable to. We discretize the problem using six different natural crystal structures and observe the correct choices of spatial tiling to decrease the truncation error…
Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equil…
2016
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double counting of interactions, is tested against exact results in Hubbard-type systems, with respect to interaction strength, perturbation speed and inhomogeneity, and system dimensionality and size. In many regimes, we find significant improvement over adiabatic time dependent density functional theory or second Born nonequilibrium Green's function approximations. We briefly discuss the reasons for the residual discrepancies, and directions for future work.
Interactions of membranes with coarse-grain proteins: a comparison
2012
We study the interactions between lipid bilayers and rigid transmembrane proteins by Monte Carlo simulations of generic coarse-grain models. Different popular protein models are considered and compared with each other, and key parameters such as the hydrophobicity and the hydrophobic mismatch are varied systematically. Furthermore, the properties of the membrane are manipulated by applying different tensions. The response of the membrane to the insertion of single proteins is found to be mostly generic and independent of the choice of the protein model. Likewise, the orientational distributions of single proteins depend mainly on the hydrophobic mismatch and the hydrophobicity of the protei…
Hexagonal Microparticles from Hierarchical Self-Organization of Chiral Trigonal Pd3L6 Macrotetracycles
2021
Construction of structurally complex architectures using inherently chiral, asymmetric, or multi-heterotopic ligands is a major challenge in metallosupramolecular chemistry. Moreover, the hierarchical self-organization of such complexes is unique. Here, we introduce a water-soluble, facially amphiphilic, amphoteric, chiral, asymmetric, and hetero-tritopic ligand derived from natural bile acid, ursodeoxycholic acid. We show that via the supramolecular transmetalation reaction, using nitrates of Cu(II) or Fe(III), and subsequently Pd(II), a superchiral Pd3L6 complex can be obtained. Even though several possible constitutional isomers of Pd3L6 could be formed, because of the ligand asymmetry a…
Comparative Analysis of Nuclear Matrix Elements of 0νβ+β+ Decay and Muon Capture in 106Cd
2021
Comparative analyses of the nuclear matrix elements (NMEs) related to the 0νβ+β+ decay of 106Cd to the ground state of 106Pd and the ordinary muon capture (OMC) in 106Cd are performed. This is the first time the OMC NMEs are studied for a nucleus decaying via positron-emitting/electron-capture modes of double beta decay. All the present calculations are based on the proton-neutron quasiparticle random-phase approximation with large no-core single-particle bases and realistic two-nucleon interactions. The effect of the particle-particle interaction parameter gpp of pnQRPA on the NMEs is discussed. In the case of the OMC, the effect of different bound-muon wave functions is studied. peerRevie…
Experimental generalized quantum suppression law in Sylvester interferometers
2017
Photonic interference is a key quantum resource for optical quantum computation, and in particular for so-called boson sampling machines. In interferometers with certain symmetries, genuine multiphoton quantum interference effectively suppresses certain sets of events, as in the original Hong-Ou-Mandel effect. Recently, it was shown that some classical and semi-classical models could be ruled out by identifying such suppressions in Fourier interferometers. Here we propose a suppression law suitable for random-input experiments in multimode Sylvester interferometers, and verify it experimentally using 4- and 8-mode integrated interferometers. The observed suppression is stronger than what is…
Targeted Drug Delivery in Plants: Enzyme‐Responsive Lignin Nanocarriers for the Curative Treatment of the Worldwide Grapevine Trunk Disease Esca
2019
Abstract Nanocarrier (NC)‐mediated drug delivery is widely researched in medicine but to date has not been used in agriculture. The first curative NC‐based treatment of the worldwide occurring grapevine trunk disease Esca, with more than 2 billion infected plants causing a loss yearly of $1.5 billion, is presented. To date, only repetitive spraying of fungicides is used to reduce chances of infection. This long‐term treatment against Esca uses minimal amounts of fungicide encapsulated in biobased and biodegradable lignin NCs. A single trunk injection of <10 mg fungicide results in curing of an infected plant. Only upon Esca infection, ligninolytic enzymes, secreted by the Esca‐associated fu…
Drug Delivery in Plants: Targeted Drug Delivery in Plants: Enzyme-Responsive Lignin Nanocarriers for the Curative Treatment of the Worldwide Grapevin…
2019
In article number 1802315, Jochen Fischer, Frederik R. Wurm, and co‐workers report the first nanocarrier‐mediated drug delivery in plants. Enzyme‐degradable lignin nanocarriers are injected into the trunks of grapevine plants. They release a fungicide selectively inside of the plants and are able to cure the worldwide fungal plant disease Esca for the first time. This strategy will reduce the extensive spraying of pesticides in agriculture. Image credit: Katharina Maisenbacher.