Related papers: Host-Guest Interactions in ExBox4+
Bound electron-hole pairs in semiconductors known as excitons are the subject of intense research due to their potential for optoelectronic devices and applications, especially in the realm of two-dimensional materials. While the properties…
Monomolecular drug carriers based on calix[n]-arenes and -resorcinarenes containing the interior cavity can enhance the affinity and specificity of the osteoporosis inhibitor drug zoledronate (ZOD). In this work we investigate the…
Modern electronic-structure theory defines dispersion interactions as connected intramonomer excitations. Using this definition, dispersion contributions have been shown in literature to be large relative to other contributions at van der…
Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
Dicke superradiance is essentially a case of correlated dissipation leading to the macroscopic quantum coherence. Superradiance for arrays of inverted emitters in free space requires interactions far beyond the nearest-neighbor, limiting…
The free energy of a static quark-antiquark pair is obtained in an interacting dyon ensemble near the deconfinement temperature. Comparing the results with the noninteracting case, we observe that the string tension between the…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
The 4Hep interactions at 2.7 GeV/c and 5 GeV/c initial momenta of alpha-particles are investigated using the 2m liquid hydrogen bubble chamber (the kinetic energies of the initial protons in the nuclear rest frame were Tp = 220 MeV and 620…
We investigate the relative phase coherence properties and the occurrence of demixing instabilities for two mutually interacting and time evolving Bose-Einstein condensates in traps. Our treatment naturally includes the additional…
The rare event acceleration method BXDE is interfaced in the present work with the automated reaction discovery method AutoMeKin. To test the efficiency of the combined AutoMeKin-BXDE procedure, the ozonolysis of a-pinene is studied in…
Data on density, $\rho$, speed of sound, $c$, and refractive index, $n_{\text{D}}$, of binary systems containing N,N-dimethylacetamide (DMA) + N-propylpropan-1-amine (DPA) or + butan-1-amine (BA) at 293.15 K, 298.15 K and 303.15 K, and +…
Employing $\textit{ab-initio}$ density functional theory (DFT), we performed a systematic investigation of the electronic structures and the magnetic properties of atomic bilayers composed of a 4$d$ transition-metal layer (Rh, Pd and Ru)…
The hyper-radial barrier strongly hinders formation of more than three clusters. We investigate how well the dominating cluster components in $^7$He and $^8$He, respectively can be described as $\alpha$+$n$+$^2n$ and $\alpha$+$^2n$+$^2n$,…
We investigate the possibility of a Dicke-type superradiant phase transition of an atomic gas with an extended model which takes into account the short-range depolarizing interactions between atoms approaching each other as close as the…
Tetraneutron ($^4n$) has come back in the limelight, because of recent observation of a candidate resonant state at RIBF. We propose to investigate the pion double charge exchange (DCX) reaction, i.e. $^4\mathrm{He}({\pi}^- , {\pi}^+)$, as…
The present work deals with $e^+$-$e^-$ pair production in the four-nucleon system. We first analyze the process as a purely electromagnetic one in the context of a state-of-the-art approach to nuclear strong-interaction dynamics and…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
Low frequency magnetoelectric (ME) coupling has been investigated in bulk and multilayers of cobalt zinc ferrite, Co1-xZnxFe2O4 (x=0-0.6), and lead zirconate titanate. In bulk samples, the transverse and longitudinal couplings are weak and…
In a recent contribution [Fishman, V.; Lesiuk, M.; Martin, J.M.L.; Boese, A.D., J. Chem. Theory Comput. 2025, 21, 2311-2324], we introduced another angle at benchmarking non-covalent interactions by not just benchmarking interaction…