Related papers: Atomistic structure of amorphous silicon nitride f…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
We determine the structure of charge-stabilized colloidal suspensions at low ionic strength over an extended range of particle volume fractions using a combination of light and small angle neutron scattering experiments. The variation of…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
Changes in the meson-nucleon coupling constant and the vertex form factor in nuclear matter are studied in a modified Skyrme Lagrangian including the sigma-meson field that satisfies the scale invariance. Renormalization of the axial-vector…
The molecular structures of amorphous silica and crystalline quartz are used to predict their intrinsic strength and fracture toughness together with the theoretical strength of silicon dioxide. At the atomic scale, the amorphous silica is…
We use a coarse-grained molecular model to study the self-assembly process of complexes of cationic and neutral lipids with DNA molecules ("lipoplexes") - a promising nonviral carrier of DNA for gene therapy. We identify the resulting…
A suite of synthetic nuclear diagnostics has been developed to post-process radiation hydrodynamics simulations performed with the code Chimera. These provide experimental observables based on simulated capsule properties and are used to…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
Using ab-initio electronic structure methods we have investigated the ground state structures and properties of neutral and charged SiH$_{m}$(m=1-4) and Si$_{2}$H$_{n}$(n=1-6) clusters which are produced in the plasma enhanced chemical…
Various nuclear structure observables are evaluated employing low-momentum nucleon-nucleon (NN) potentials $V_{\rm low-k}$ derived from the CD-Bonn and Nijmegen NN interactions $V_{NN}$. By construction, the high momentum modes of the…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…
Two-dimensional material-based memristors have recently gained attention as components of future neuromorphic computing concepts. However, their surrounding atmosphere can influence their behavior. In this work, we investigate the resistive…
We investigate the dynamical behavior of rings around bodies whose shapes depart considerably from that of a sphere. To this end, we have developed a new self-gravitating discrete element N-body code, and employed a local simulation method…
We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
We derive the values of nuclear symmetry energy, its components, as well as pressure in finite nuclei at saturation density from their corresponding values in nuclear matter obtained in non-relativistic Brueckner-Hartree-Fock calculations…
The Bayesian approach for feed-forward neural networks has been applied to the extraction of the nucleon axial form factor from the neutrino-deuteron scattering data measured by the Argonne National Laboratory (ANL) bubble chamber…
We report spin-polarized inelastic neutron scattering of the dynamical structure factor of the conical magnetic helix in the cubic chiral magnet MnSi. We find that the spectral weight of spin-flip scattering processes is concentrated on…
We present an ab initio symmetry-adapted no-core shell-model description for $^{6}$Li. We study the structure of the ground state of $^{6}$Li and the impact of the symmetry-guided space selection on the charge density components for this…
Properties of symmetric and asymmetric nuclear matter have been investigated in the relativistic Dirac-Brueckner-Hartree-Fock approach based on projection techniques using the Bonn A potential. The momentum, density, and isospin dependence…