原子与分子团簇
The article discusses an original spectroscopic method for the study of supersonic argon jets in atomic and cluster flow regimes. The method is based on absolute measurements of the VUV radiation flux from a supersonic argon jet induced by…
A quantitative phase analysis of substrate-free single-component and binary clusters of the Ar-Kr system obtained by adiabatic expansion of gas into vacuum through a supersonic nozzle was performed. The studies were carried out in-situ…
We offer a quantum chemical analysis of mono-halogenated borane molecules using DFT and TD-DFT theories, applying the PBE0/def2-SVPD and B3LYP/6-311+G(d) methods as implemented in ORCA, and explore how solvent effects influence electronic…
The structural properties of rare-gas clusters can be primarily described by a simple sphere packing model or by pairwise interactions. Remarkably, adding a single proton yields a large set of magic numbers that has remained unexplained. In…
We investigated the exciton transfer dynamics in photosynthetic light-harvesting complex 2 (LH2) coupled to an optical microcavity. Using computational simulations based on Redfield theory, we analyzed how microcavity coupling influences…
Determining the absolute configuration of gas-phase molecules in position-space has long been a fundamental challenge in molecular physics. While strong-field-induced Coulomb explosion imaging (CEI) has emerged as a powerful tool for…
In this study, we examine the interactions of low- to intermediate-energy electrons (0$-$45 eV) with carbonyl sulfide (OCS). These collisions lead to the formation of several anionic fragments, including C$^-$, O$^-$, S$^-$, and SO$^-$.…
Aminoacetonitrile occupies a prime importance in the interface between astrochemistry and prebiotic chemistry. Its detection in the ISM establishes it as part of the organic inventory of star-forming regions, while its role as a glycine…
Efficient thermal transport across solid-liquid interfaces is essential for optimizing heat dissipation in modern technological applications. This study employs molecular dynamics (MD) simulations to investigate the impact of surface…
Carbon nanotube (CNT)-polymer composites are widely engineered using surface coatings and chemical treatments to improve interfacial bonding and load transfer. It has been suggested in the nanocomposite literature that nanotube curvature,…
Quantum interference underpins many quantum information protocols but is typically studied in lossless Hermitian systems. Here, we reveal an exceptional point induced phase transition in two photon Hong Ou Mandel interference within a lossy…
Good a-priori bounds on the smallest pairwise distance $r_{\rm{{min}}}(\mbox{LJ}_N^{\rm{gmin}})$ for a three-dimensional (3D) Lennard-Jones $N$-body cluster of globally minimal energy can significantly reduce the computational search space…
The recent experimental characterization of B80- via photoelectron spectroscopy stimulated renewed interest in exploring B80 clusters. Here, a D3h-symmetric B80 bilayer structure has been proposed using density functional theory…
Non-equilibrium molecular dynamics (NEMD) simulations were used to study pool boiling of water films on an ultra-thin planar aluminum substrate as well as the effect of surface wettability. The simulation geometry is a 10 nm-thick water…
Understanding inner-shell decay processes in heavy-element molecules is essential for unraveling x-ray-induced photodynamics and advancing molecular imaging techniques. In this study, we investigate the influence of atomic substitution on…
Ethylene glycol is a prebiotically relevant complex organic molecule detected in interstellar and cometary environments, yet quantitative low-energy electron-ethylene glycol scattering data remain limited for astrochemical modeling. This…
The absolute photodetachment cross-section characterizes the photostability of atomic and molecular anions against photodestruction by neutralization. The measurement of this quantity has been reported only for atomic and simple molecular…
Many-body correlation plays a crucial role in the low-energy positron-molecule scattering dynamics. In the present work, we have integrated a recent model correlation potential, developed by Swann and Gribakin, with the single-center…
Superfluid He nanodroplets resonantly excited by extreme ultraviolet (XUV) pulses exhibit complex relaxation dynamics, including the formation of metastable excited He$^*$ atoms trapped in bubbles, the desorption of excited atoms from the…
Theoretical investigation of the dissociative recombination (DR) of NeH+ with low-energy electrons in the regime where the process occurs without direct potential energy curve crossings is presented. The calculations are performed using…