Atomic and Molecular Clusters
This note establishes, first of all, the monotonic increase with $N$ of the average $K$-body energy of classical $N$-body ground state configurations with $N\geq K$ monomers that interact solely through a permutation-symmetric $K$-body…
This note advertises a simple necessary condition for optimality that any list $N\mapsto v^x(N)$ of computer-generated putative lowest average pair energies $v^x(N)$ of clusters that consist of $N$ monomers has to satisfy, whenever the…
Nanotubes align molecules into one dimensional chains creating collective states through the coupling of the molecular transition dipole moments. These collective excitations have strong fluorescence, narrow bandwidth, and shifted…
Coulomb explosion imaging (CEI) with x-ray free electron lasers has recently been shown to be a powerful method for obtaining detailed structural information of gas-phase planar ring molecules [R. Boll et al. Nat. Phys. 18, 423-428 (2022)].…
In this study, molecular dynamics simulations were conducted to investigate the relaxation of the internal energy in nano-sized particles and its impact on the nucleation of atomic clusters. Quantum-mechanical potentials were utilized to…
A series of reactive molecular dynamics simulations is used to study the internal structure of incipient soot particles obtained from acetylene pyrolysis. The simulations were performed using ReaxFF potential at four different temperatures.…
Using the example of metal clusters, an experimental setup and procedure is presented, which allows for the generation of size and charge-state selected polyanions from monoanions in a molecular beam. As a characteristic feature of this…
Achieving dynamic manipulation and control of single molecules at high spatio-temporal resolution is pivotal for advancing atomic-scale computing and nanorobotics. However, this endeavour is critically challenged by complex nature of atomic…
Radiation shielding plays a crucial role in various industries, including nuclear and space exploration. Among the most abundant elements and isotopes found in nature, 10B has one of the highest neutron absorption cross-sections, closely…
Several diatomic transition metal oxides, rare-earth metal oxides and fluorides have the unusual property that their bond dissociation energy is larger than their ionization energy. In these molecules, bound levels above the ionization…
Recent astronomical observations revealed an increasing molecular complexity in the interstellar medium through the detection of a series of large cyclic carbon species. To correctly interpret these detections, a complex analysis is…
Because of their high photon flux, X-ray free-electron lasers (FEL) allow to resolve the structure of individual nanoparticles via coherent diffractive imaging (CDI) within a single X-ray pulse. Since the inevitable rapid destruction of the…
We present a method for the reconstruction of ion kinetic energy distributions from ion time-of-flight mass spectra through ion trajectory simulations. In particular, this method is applicable to complicated spectrometer geometries with…
Computational chemistry is a powerful tool for the discovery of novel materials. In particular, it is used to simulate ionic liquids in search of electrolytes for electrochemical applications. Herein, the choice of the computational method…
Intermolecular bonding of 3-aminopropanol (3-AP) molecules is discussed in comparison to 2-aminopropanol (2-AP) and 2-aminoethamol (2-AE). The consideration is based on the results of nonempirical quantum chemical simulations of the…
The evaporation of water is ubiquitous in nature and industrial technologies. The known mechanism for evaporation is "thermal evaporation" which highlights the energy input for evaporation is via heat. Due to the weak absorption of water to…
The optical absorption spectra of cyclo[n]carbons (n=10, 14, 18) are investigated in the framework of time-dependent density functional theory. The collective plasmon excitations well develop as the increases of the ring size and the…
Through an appropriate election of the molecular orbital basis, we show analytically that the molecular dissociation occurring in a Heyrovsky reaction can be interpreted as a Quantum Dynamical Phase Transition, i.e., an analytical…
We review the electronic stopping power data within the IAEA database, assessing the abundance and scarcity of available data as a function of energy and collisional systems. Our analysis includes an examination of the experimental values,…
Water dimer $(\text{H}_2\text{O})_2$ -- a vital component of the earth's atmosphere -- is an important prototypical hydrogen-bonded system. It provides direct insight into fundamental chemical and biochemical processes, e.g., proton…