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The diverse combinations of novel building blocks offer a vast design space for hydrogen-boned frameworks (HOFs), rendering it a great promise for gas separation and purification. However, the underlying separation mechanism facilitated by…
We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…
Recently we investigated from first principles screening properties in systems where small molecules, characterized by a finite electronic dipole moment, are encapsulated into different nanocages. The most relevant result was the…
Free electrons are unique tools to probe and manipulate nanoscale optical fields with emerging applications in ultrafast spectromicroscopy and quantum metrology. However, advances in this field are hindered by the small probability…
The availability of accurate computational tools for modeling and simulation is vital to accelerate the discovery of materials capable of storing hydrogen (H2) under given parameters of pressure swing and temperature. Previously, we…
We calculate the spatial entanglement between two electrons trapped in a nanostructure for a broad class of confinement potentials, including single and double quantum dots, and core-shell quantum dot structures. By using a parametrized…
We show that quantum confinement in the valence and conduction bands of semiconducting single-walled carbon nanotubes can be engineered by means of artificial defects. This ability holds potential for designing future nanotube-based quantum…
Hyperbolic phonon polaritons (HPhPs) in hexagonal boron nitride (hBN) enable the direct manipulation of mid-infrared light at nanometer scales, many orders of magnitude below the free-space light wavelength. High resolution monochromated…
When the electron density of highly crystalline thin films is tuned by chemical doping or ionic liq- uid gating, interesting effects appear including unconventional superconductivity, sizeable spin-orbit coupling, competition with…
We develop a deep variational free energy framework to compute the equation of state of hydrogen in the warm dense matter region. This method parameterizes the variational density matrix of hydrogen nuclei and electrons at finite…
Using local scanning electrical techniques we study edge effects in side-gated Hall nanodevices made of epitaxial graphene. We demonstrate that lithographically defined edges of the graphene channel exhibit hole conduction within the narrow…
We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we…
The exotic internal structure of polar topologies in multi-ferroic materials offers a rich landscape for materials science research. As the spatial scale of these entities are often sub-atomic in nature, aberration corrected transmission…
The localization of the valence electron of $H$, $Li$ and $Na$ atoms enclosed by three different fullerene molecules is studied. The structure of the fullerene molecules is used to calculate the equilibrium position of the endohedrally atom…
Doped clusters in the gas phase provide nanoconfined model systems for the study of system-bath interactions. To gain insight into interaction mechanisms between chromophores and their environment, the ensemble inhomogeneity has to be…
Computational antibody design seeks to automatically create an antibody that binds to an antigen. The binding affinity is governed by the 3D binding interface where antibody residues (paratope) closely interact with antigen residues…
Dynamically rich nature of the high-order harmonic generation process lends itself to a variety of ways to increase photon yield and extend the harmonic cut-off frequency. We show here that high-harmonic generation from an atom confined…
Hybrid zonotopes generalize constrained zonotopes by introducing additional binary variables and possess some unique properties that make them convenient to represent nonconvex sets. This paper presents novel hybrid zonotope-based methods…
We calculate the cross section of the electron scattering from a bound nucleon within light-front approximation. The advantage of this approximation is the possibility of systematic account for the off-shell effects which become essential…
We present a new way to tune the electron-phonon coupling (EPC) in graphene by changing the deformation potential with electron/hole doping. We show the EPC for highest optical branch at the high symmetry point K, acquires a strong…