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In an attempt to understand why catalytic methods for the growth of boron nitride nanotubes work much worse than for their carbon counterparts, we use first-principles calculations to study the energetics of elemental reactions forming N2,…
Here we present a quantum-statistical formulation of third-order polarization P(3)(t), which is induced in a sample by a sequence of incident external fields, and serves as a source of an emitted radiation field detected as a signal in…
We present a generic coarse-grained model to describe molecular motors acting on polymer substrates, mimicking, for example, RNA polymerase on DNA or kinesin on microtubules. The polymer is modeled as a connected chain of beads; motors are…
One-dimensional (1D) metallic mirror-twin boundaries (MTBs) in monolayer transition metal dichalcogenides (TMDCs) exhibit a periodic charge modulation and provide an ideal platform for exploring collective electron behavior in the confined…
The influence of the oxygen segregation into Mg-B-O inclusions (which are oxygen enriched as compared to the matrix material) and the formation of boron enriched phases (with near MgB12 composition) in MgB2 structure on pinning in magnesium…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
This paper explores the mechanical behaviour of the composite materials used in modern lithium-ion battery electrodes. These contain relatively high modulus active particle inclusions within a two-component matrix of liquid electrolyte…
We report measurements of the spin susceptibility and the electron effective mass for two-dimensional electrons confined at the interfaces of MgxZn1-xO/ZnO single heterostructures (x = 0.05, 0.08, and 0.11), grown by molecular-beam epitaxy…
The hybridization of magnetism and superconductivity has been an intriguing playground for correlated electron systems, hosting various novel physical phenomena. Usually, localized d- or f-electrons are central to magnetism. In this study,…
Two-dimensional electron systems with fascinating properties exist in multilayers of standard semiconductors, on helium surfaces, and in oxides. Compared to the two-dimensional (2D) electron gases of semiconductors, the 2D electron systems…
The acceleration of protons and electrons in a reconnecting current sheet (RCS) is simulated with a particle-in-cell (PIC) 2D3V code for the proton-to-electron mass ratio of 100. The electro-magnetic configuration forming the RCS…
It was recently discovered that a conductive, metallic state is formed on the surface of some insulating oxides. Firstly observed on SrTiO$_3$(001), it was then found in other compounds as diverse as anatase TiO$_2$, KTaO$_3$, BaTiO$_3$,…
A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…
We present results of the first experiment to probe for the electric dipole moment (EDM) of the electron using an $\Omega$-doublet state in a polar molecule. If the molecule is both massive and has a large molecular-fixed frame dipole…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
We investigate ion and polymer dynamics in polymer electrolytes PPO-LiClO4 performing 2H and 7Li NMR line-shape analysis. Comparison of temperature dependent 7Li and 2H NMR spectra gives evidence for a coupling of ion and polymer dynamics.…
In this study, we present a well-defined methodology for conducting Operando X-ray absorption near-edge structure spectroscopy (XANES) in conjunction with transmission X-ray nano computed tomography (TXM-nanoCT) experiments on the…