Related papers: Long-Range Complex in the HC3N + CN Potential Ener…
Monolayers of transition metal dichalcogenides (TMDCs) feature exceptional optical properties that are dominated by excitons, tightly bound electron-hole pairs. Forming van der Waals heterostructures by deterministically stacking individual…
Ab initio calculations have achieved remarkable success in nuclear structure studies. Numerous works highlight the pivotal role of three-body forces in nuclear ab initio calculations. Concurrently, efforts have been made to replicate these…
Controlling interlayer excitons in van der Waals heterostructures holds promise for exploring Bose-Einstein condensates and developing novel optoelectronic applications, such as excitonic integrated circuits. Despite intensive studies,…
The long-range part of the interatomic interactions plays a substantial role in the collisional dynamics of ultracold gases. Here, we report on the calculation of the isotropic and anisotropic $C_6$ coefficients characterizing the van der…
In reaction path optimization, such as the calculation of a minimum energy path (MEP) between given reactant and product configurations of atoms, it is advantageous to start with an initial guess where close proximity of atoms is avoided…
The biaxial van der Waals semiconductor $\alpha$-phase molybdenum trioxide ($\alpha$-MoO$_3$) has recently received significant attention due to its ability to support highly anisotropic phonon polaritons (PhPs) -infrared (IR) light coupled…
London-van der Waals dispersion forces are a fundamental component of condensed matter systems, biological processes, and self-assembly. In this letter we propose a method to calculate the C6 coefficients that characterize dispersion forces…
Van der Waals assembly of two-dimensional (2D) crystals continue attract intense interest due to the prospect of designing novel materials with on-demand properties. One of the unique features of this technology is the possibility of…
Using density-functional theory we investigate several properties of Al(111), Al(100), Al(110), and stepped Al(111) surfaces. We report results of formation energies of surfaces, steps, adatoms, and vacancies. For the adsorption and…
Excitons in van der Waals heterostructures come in many different forms. In bilayer structures, the electron and hole may be localized on the same layer or they may be separated forming an interlayer exciton with a finite out-of-plane…
Using a unified macroscopic QED formalism, we derive an integral equation for the van der Waals energy of a two-level atomic system near a carbon nanotube. The equation is valid for both strong and weak atom-vacuum-field coupling. By…
We present the results of calculations defining global, three-dimensional representations of the complex-valued potential-energy surfaces of the doublet B1, doublet A1, and doublet B2 metastable states of the water anion that underlie the…
We study the electronic resonant states of H3 with energies above the potential energy surface of the H3+ ground state. These resonant states are important for the dissociative recombination of H3+ at higher collision energies, and previous…
Molecular beams of rare gas atoms and D_2 have been diffracted from 100 nm period SiN_x transmission gratings. The relative intensities of the diffraction peaks out to the 8th order depend on the diffracting particle and are interpreted in…
We have calculated the three-dimensional potential energy surface (PES) for the fission of compound nucleus $^{236}$U using the covariant density functional theory with constraints on the axial quadrupole and octupole deformations…
Vertical stacking of two-dimensional (2D) crystals, such as graphene and hexagonal boron nitride, has recently lead to a new class of materials known as van der Waals heterostructures (vdWHs) with unique and highly tunable electronic…
We report here the first detection in the interstellar medium of the cyanomidyl radical (HNCN). Using the Yebes 40m and the IRAM 30m telescopes, we have targeted the doublets of the $N$=2$-$1, 4$-$3, 5$-$4, 6$-$5, and 7$-$6 transitions of…
van der Waals heterostructures consisting of transition metal dichalcogenides (TMDs) and two-dimensional (2D) magnets offer a versatile platform to study the coexistence and transformation of different excitons. By focusing on TMD WSe$_2$…
For microwave-dressed polar molecules, we analytically derive an intermolecular potential composed of an anisotropic van der Waals shielding core and a long-range dipolar interaction. We validate this effective potential by comparing its…
The electronic and atomic structure of a bulk 2D layered van-der-Waals compound CdPS3 was studied in the low (R3) and room (C2/m) temperature phases using first-principles calculations within the periodic linear combination of atomic…