原子与分子团簇
Superfluid helium nanodroplets are often considered as transparent and chemically inert nanometer-sized cryo-matrices for high-resolution or time-resolved spectroscopy of embedded molecules and clusters. On the other hand, when the helium…
Light-induced nonadiabatic effects can arise from the interaction of a molecule with the quantized electromagnetic field of a Fabry--P\'erot or plasmonic nanocavity. In this context, the quantized radiation field mixes the vibrational,…
Herein, the structure and stability of double icosahedron Ag$_{17}$M$_2$ (M = Ni, Cu, Zn) clusters are investigated using density functional theory (DFT) computations. The results indicate that the clusters favor endohedral configurations…
Multi-component aggregates are being intensively researched in various fields because of their highly tunable properties and wide applications. Due to the complex configurational space of these systems, research would greatly benefit from a…
Alkali dimers, $\mathrm{Ak}_2$, located on the surface of a helium nanodroplet, are set into rotation through the polarizability interaction with a nonresonant 1-ps-long laser pulse. The time-dependent degree of alignment is recorded using…
We measured the spectral distribution of the absolute differential cross section of both ordinary and polarization ultra-soft X-ray bremsstrahlung for 0.7 keV electrons scattered on substrate-free nanoclusters of xenon. Clusters were…
Recently, it was shown how the primary steps of solvation of a single Na$^+$ ion, instantly created at the surface of a nanometer-sized droplet of liquid helium, can be followed at the atomic level [Albrectsen et al. Nature $\textbf{623}$,…
Studying the excited states of doublets is challenging for their typically multiconfigurational character. We employ light-scanning-tunneling microscopy (light-STM) to investigate photon-induced currents on a single open-shell PTCDA anion…
In high-resolution mass spectrometry, an electrospray ionization source is often paired with an ion-funnel to enhance ion transmission. Although it is established that ions experience collision-induced dissociation as they pass through this…
The existence of macroscopic shell structure of submicron metal clusters is known for several decades. Since the most studies provide theoretical analysis for clusters of spherical shape, the electron density inhomogeneities caused by shell…
We study the ground state structure and aspects of photoionization dynamics of the $Na_{20}@C_{240}$ endofullerene. The structure shows effects from the electronic coupling between the nested cluster and the fullerene cage. They include the…
Vibrational wave packets are created in the lowest triplet state \triplet of $\mathrm{K_2}$ and $\mathrm{Rb_2}$ residing on the surface of helium nanodroplets, through non-resonant stimulated impulsive Raman scattering induced by a…
Irradiation of condensed matter with ionizing radiation generally causes direct photoionization as well as secondary processes that often dominate the ionization dynamics. Here, large helium (He) nanodroplets with radius >40 nm doped with…
Encoder--decoder neural networks (EDNN) condense information most relevant to the output of the feedforward network to activation values at a bottleneck layer. We study the use of this architecture in emulation and interpretation of…
In the present work, the low-lying structures of 20 different-sized water clusters are extensively searched using the artificial bee colony algorithm with TIP4P classical force field. To obtain the lowest equilibrium geometries, we select…
Incipient soot particles obtained from a series of reactive molecular dynamics simulations were studied to understand the evolution of physical, chemical, and morphological properties of incipient soot. Reactive molecular dynamics…
Elucidating the significance of low-energy electrons in the rupture of DNA/RNA and the process involved in it is crucial in the field of radiation therapy. Capturing of the incident electron in one of the empty molecular orbitals and the…
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction (AFIR) method within the framework of density…
This review summarizes the present status of an ongoing experimental effort to provide reliable rate coefficients for dielectronic recombination of highly charged iron ions for the modeling of astrophysical and other plasmas. The…
We study the ellipticity of high-order harmonics emitted from CO$_2$ molecule driven by linearly polarized laser fields using numerical simulations within the time-dependent density functional theory. We find that the overall ellipticity of…