Related papers: Every atom-atom map can be explained by electron p…
Electronic and vibrational degrees of freedom in atom-cluster collisions are treated simultaneously and self-consistently by combining time-dependent density functional theory with classical molecular dynamics. The gradual change of the…
Atomic nuclei can be spontaneously deformed into non-spherical shapes as many-nucleon systems. We discuss to what extent a similar deformation takes place in many-electron systems. To this end, we employ several many-body methods, such as…
The transition states and dividing surfaces used to find rate constants for bimolecular reactions are shown to undergo qualitative changes, known as Morse bifurcations, and to exist for a large range of energies, not just immediately above…
We show that nuclear motion of Rydberg atoms can be induced by resonant dipole-dipole interactions that trigger the energy transfer between two energetically close Rydberg states. How and if the atoms move depends on their initial…
It has recently become possible to form molecules in ultracold gases of trapped alkali metal atoms. Once formed, the molecules may undergo elastic, inelastic and reactive collisions. Inelastic and reactive collisions are particularly…
We study the contributions of off-resonant transitions to the dynamics of a system of N multilevel atoms sharing one excitation and interacting with the quantized vector electromagnetic field. The Rotating Wave Approximation significantly…
By the Road Coloring Theorem (Trahtman, 2008), the edges of any aperiodic directed multigraph with a constant out-degree can be colored such that the resulting automaton admits a reset word. There may also be a need for a particular reset…
The periodic changes in physical and chemical properties of the chemical elements is caused by the periodic change of the ionization energies. The ionization energy of each element is constant and this manifests itself in the periodic…
The simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the electrons, motivates a graph partitioning problem studied in this article. Several…
Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…
External flows of energy, entropy, and matter can cause sudden transitions in the stability of biological and industrial systems, fundamentally altering their dynamical function. How might we control and design these transitions in chemical…
Computational techniques are required for narrowing down the vast space of possibilities to plausible prebiotic scenarios, since precise information on the molecular composition, the dominant reaction chemistry, and the conditions for that…
Experimentally resolving atomic-scale structural changes of a deformed glass remains challenging owing to the disordered nature of glass structure. Here, we show that the structural anisotropy emerges as a general hallmark for different…
We demonstrate that graph-based models are fully capable of representing higher-order interactions, and have a long history of being used for precisely this purpose. This stands in contrast to a common claim in the recent literature on…
Ionization is one of the basic physical processes, occurring when charged particles penetrate atomic matter. When atoms are bombarded by very dense and compact beams of extreme relativistic electrons, two qualitatively new -- and very…
Biology is perhaps the most complex of the sciences, given the incredible variety of chemical species that are interconnected in spatial and temporal pathways that are daunting to understand. Their interconnections lead to emergent…
Quantum walks have frequently envisioned the behavior of a quantum state traversing a classically defined, generally finite, graph structure. While this approach has already generated significant results, it imposes a strong assumption: all…
On the time scales accessible to atomistic numerical modelling, chemical reactions are considered rare events. Atomistic simulations are typically biased along a low-dimensional representation of a chemical reaction in an atomic structure…
A recent experiment reported for the first time the preparation of a Fermi degenerate gas of polar molecules and observed a suppression of their chemical reaction rate compared to the one expected from a purely classical treatment. While it…
An analytical microscopic theory for the resonant multiple scattering of light by cold atoms with arbitrary internal degeneracy is presented. It permits to calculate the average amplitude and the average intensity for one-photon states of…