Related papers: Analyzing laser-induced alignment of weakly-bound …
In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the associated cluster…
We present the results of Monte Carlo simulations for the critical dynamics of the three-dimensional site-diluted quenched Ising model. Three different dynamics are considered, these correspond to the local update Metropolis scheme as well…
Soft-granular media, such as dense emulsions, foams or tissues, exhibit either fluid- or solid-like properties depending on the applied external stresses. Whereas bulk rheology of such materials has been thoroughly investigated, the…
A self-energy-functional approach is applied to construct cluster approximations for correlated lattice models. It turns out that the cluster-perturbation theory (Senechal et al, PRL 84, 522 (2000)) and the cellular dynamical mean-field…
We study the valence electron of an alkaline atom or a general charged particle with arbitrary spin and with magnetic moment moving in a rotating magnetic field. By using a time-dependent unitary transformation, the Schr\"odinger equation…
Several short-chain fatty acids and their corresponding potential existing hydrated forms are important molecules in interstellar space. Their structures were optimized with twelve different computational methods. The dipole moments and the…
Ensembles of elongated magnetic droplets in a rotating field are studied experimentally. In a given range of field strength and frequency the droplets form rotating structures with a triangular order - rotating crystals. A model is…
We present experiments performed in a recirculating fiber loop in which we realize the single-shot observation of the space and time interaction of two and three bright solitons. The space-time evolutions observed in experiments provide…
We performed molecular dynamics simulations to investigate the clustering instability of a freely cooling dilute gas of inelastically colliding disks in a quasi-one-dimensional setting. We observe that, as the gas cools, the shear stress…
The rotating saddle not only is an interesting system that is able to trap a ball near its saddle point, but can also intuitively illustrate the operating principles of quadrupole ion traps in modern physics. Unlike the conventional models…
We study the conformational dynamics within homo-polymer globules by solvent-implicit Brownian dynamics simulations. A strong dependence of the internal chain dynamics on the Lennard-Jones cohesion strength {\epsilon} and the globule size…
Internal rotation is considered to play a major role in the dynamics of some globular clusters. However, in only few cases it has been studied by quantitative application of realistic and physically justified global models. Here we present…
Coherent control of chaotic molecular systems, using laser-assisted alignment of sulphur dioxide (SO$_2$) molecules in the presence of a static electric field as an example, is considered. Conditions for which the classical version of this…
The Coupled-Cluster theory is one of the most successful high precision methods used to solve the stationary Schr\"odinger equation. In this article, we address the mathematical foundation of this theory with focus on the advances made in…
In recent past, experiments and simulations have suggested that apart from the solvent friction, friction arising from the protein itself plays an important role in protein folding by affecting the intra-chain loop formation dynamics. This…
Depletion-induced aggregation of rods enhanced by clustering is observed to produce a novel model of attractive pairs of rods separated by a line of spheres in a quasi-2D, vertically-shaken, granular gas of rods and spheres. We show that…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
The most energetically favourable arrangement of low-density electrons in an infinite two-dimensional plane is the ordered triangular Wigner lattice. However, in most instances of contemporary interest one deals instead with finite clusters…
Slender magnetic elements provide a versatile platform for programmable shape-morphing under remote magnetic actuation. However, a general and physically interpretable framework for the inverse design of a `magneto-elastica' under…
An important paradigm in the understanding of mixing times of Glauber dynamics for spin systems is the correspondence between spatial mixing properties of the models and bounds on the mixing time of the dynamics. This includes, in…