Related papers: Investigating charge transfer dynamics at the nano…
Photoisomerization, a photochemical process underlying many biological mechanisms, has been modeled recently within the quantum resource theory of thermodynamics. This approach has emerged as a promising tool for studying fundamental…
The three-dimensional tilted axis cranking covariant density functional theory (3D-TAC CDFT) is used to study the chiral modes in $^{135}$Nd. By modeling the motion of the nucleus in rotating mean field as the interplay between the…
Electronic charge transfer at the atomic scale can reveal fundamental information about chemical bonding, but is far more challenging to directly image than the atomic structure. The charge density is dominated by the atomic nuclei, with…
Understanding the dynamics of charge exchange between a solid surface and a liquid is fundamental to various situations, ranging from nanofiltration to catalysis and electrochemistry. Charge transfer is ultimately determined by…
The quest for efficient and economically accessible cleaner methods to develop sustainable carbon-free energy sources induced a keen interest in the production of hydrogen fuel. This can be achieved via the water-splitting process…
In this work we propose a channel backscattering model in which increased carrier temperature at the top of the potential energy barrier in the channel is taken into account. This model represents an extension of a previous model by the…
The contrast transfer function (CTF) is widely used to evaluate phase retrieval methods in scanning transmission electron microscopy (STEM), including center-of-mass imaging, parallax imaging, direct ptychography, and iterative…
This paper reports a mass transfer model of a reactant flowing in a large aspect ratio microfluidic chip made of a channel with electrodes on the side walls. A semi-analytical solution to the two-dimensional Fickian diffusion of a reactant…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical…
Magnetic nanowires are a good platform to study fundamental processes in Magnetism and have many attractive applications in recording such as perpendicular storage and in spintronics such as non-volatile magnetic memory devices (MRAM) and…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
Charge transfer (CT) at metal-graphene contacts induces a potential variation from the contact edges that extends to ~1 micrometer. Potential variations with a similar length should be observed around charge-transferring surface adsorbates.…
The dynamics of chiral nuclei is investigated for the first time with the time-dependent and tilted axis cranking covariant density functional theories on a three-dimensional space lattice in a microscopic and self-consistent way. The…
Physics of self-propelled objects at the nanoscale is a rapidly developing research field where recent experiments focused on motion of individual catalytic enzymes. Contrary to the experimental advancements, theoretical understanding of…
The great majority of electronic and optoelectronic devices depends on interfaces between n-type and p-type semiconductors. Finding such matching donor-acceptor systems in molecular crystals remains a challenging endeavor. Structurally…
We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically…
The frictional properties of individual carbon nanotubes (CNTs) are studied by sliding an atomic force microscopy tip across and along its principle axis. This direction-dependent frictional behavior is found to correlate strongly with the…