Related papers: Long-Range Complex in the HC3N + CN Potential Ener…
In order to investigate the origin and the structure of the low velocity, chemically rich clumps observed along the lobes of low- and intermediate-mass outflows, we construct a detailed model of the S1 clump along the CB3 outflow. We use a…
The van der Waals interaction between two ground-state atoms is calculated for two electrically or magnetically polarizable particles embedded in a dispersive magneto-dielectric medium. Unlike previous calculations which infer the atom-atom…
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…
The lanthanide elements have well-documented similarities in their chemical behavior, which makes the valuable trivalent lanthanide cations (Ln(III)) particularly difficult to separate from each other in water. In this work, we apply ab…
The inherent structures ({\it IS}) are the local minima of the potential energy surface or landscape, $U({\bf r})$, of an {\it N} atom system. Stillinger has given an exact {\it IS} formulation of thermodynamics. Here the implications for…
The paper considers the possibility of superconductivity setting in when the distance a_B between molecules (atoms) is such that a_F < a_B < a_W, where a_F and a_W are the equilibrium separations in Fermi metals and van der Waals…
Atomically sharp 2D in-plane heterostructures with nanoscale interfaces provide a powerful platform for tailoring optical and electrical properties at the nanoscale, enabling novel device engineering and the exploration of new physical…
Long range electrostatic and van der Waals coefficients up to terms of order R-8 have been evaluated by the sum over states method using ab initio and time dependent density functional theory. We employ several widely used density…
Reactive cross-sections for the collision of open shell S(^1D) atoms with ortho- and para-hydrogen, in the kinetic energy range 1-120 K, have been calculated using the hyperspherical quantum reactive scattering method developed by Launay et…
Multilayer van der Waals (vdWs) heterostructures assembled by diverse atomically thin layers have demonstrated a wide range of fascinating phenomena and novel applications. Understanding the interlayer coupling and its correlation effect is…
Observation of interlayer, charge-transfer (CT) excitons in van der Waals heterostructures (vdWHs) based on 2D-2D systems has been well investigated. While conceptually interesting, these charge transfer excitons are highly delocalized and…
Cyanopolyynes, a family of nitrogen containing carbon chains, are common in the interstellar medium and possibly form the backbone of species relevant to prebiotic chemistry. Following their gas phase formation, they are expected to freeze…
Two isotopic chemical reactions, $\mathrm{Ne}^*$ + NH$_3$, and $\mathrm{Ne}^*$ + ND$_3$, have been studied at low collision energies by means of a merged beams technique. Partial cross sections have been recorded for the two reactive…
We consider collisional studies of linear polyatomic ions immersed in ultracold atomic gases and investigate the intermolecular interactions and chemical reactions of several molecular anions ($\mathrm{OH}^-$, $\mathrm{CN}^-$,…
A new potential energy surface for the electronic ground state of the simplest triatomic anion H3- is determined for a large number of geometries. Its accuracy is improved at short and large distances compared to previous studies. The…
Van der Waals heterostructures usually formed using atomic thin transition metal dichalcogenides (TMDCs) with a direct bandgap in the near-infrared to the visible range are promising candidates for low-dimensional optoelectronic…
Reactions occurring on the ice-covered surfaces of interstellar dust grains are considered to be among the most important sources of complex species in the interstellar medium. Despite this, molecules such as cyanamide, NH2CN, are largely…
Understanding the interactions of a solute with its environment is of fundamental importance in chemistry and biology. In this work, we propose a deep neural network architecture for atom type embeddings in its molecular context and…
We have measured the cross sections and analyzing powers Ay and Ayy for the elastic and inelastic scattering of deuterons from the 0+(g.s.), 2+(4.44 MeV), 3-(9.64 MeV), 1+(12.71 MeV), and 2-(18.3 MeV) states in 12C at an incident energy of…
The NH2 + O reaction represents a critical oxidation pathway in ammonia and hydrazine combustion, yet significant discrepancies persist in reported kinetics. Here, we generate a full-dimensional ground-state potential energy surface (PES)…