Related papers: Intrinsic Calibration of Molecular Alignment Using…
Indentation test is used with growing popularity for the characterization of various materials on different scales. Developed methods are combining the test with computer simulation and inverse analyses to assess material parameters…
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…
We introduce a new scheme for controlling the sense of molecular rotation. By varying the polarization and the delay between two ultrashort laser pulses, we induce unidirectional molecular rotation, thereby forcing the molecules to rotate…
Molecular search phenomena are observed in a variety of chemical and biological systems. During the search the participating particles frequently move in complex inhomogeneous environments with random transitions between different dynamic…
Calibration refers to the estimation of unknown parameters which are present in computer experiments but not available in physical experiments. An accurate estimation of these parameters is important because it provides a scientific…
The aim of this article is a comprehensive description of normal modes of molecular vibrations. The starting point is chosen to be a general molecular system with separated center of mass and an arbitrary embedding of body-fixed axes. This…
Most methods for estimating configurational entropy from molecular simulation data yield upper limits except for harmonic systems where they are exact. Problems arise at diffusive systems and the presence of conformational transitions.…
We demonstrate experimentally a method of varying the degree of directionality in laser-induced molecular rotation. To control the ratio between the number of clockwise and counter-clockwise rotating molecules (with respect to a fixed…
The chemical and physical properties of molecular clusters can heavily depend on their size, which makes them very attractive for the design of new materials with tailored properties. Deriving the structure and dynamics of clusters is…
This paper presents an efficient in-field calibration method tailored for low-cost triaxial MEMS gyroscopes often used in healthcare applications. Traditional calibration techniques are challenging to implement in clinical settings due to…
The systematic errors due to the practical implementation of the Contact Dynamics method for simulation of dense granular media are examined. It is shown that, using the usual iterative solver to simulate a chain of rigid particles,…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
Following excitation by a strong ultra-short laser pulse, molecules develop coordinated rotational motion, exhibiting transient alignment along the direction of the laser electric field, followed by periodic full and fractional revivals…
We undertake a detailed comparison of the results of direct numerical simulations of the integrable soliton gas dynamics with the analytical predictions inferred from the exact solutions of the relevant kinetic equation for solitons. We use…
A recently developed efficient recursive approach for analytically calculating the short-time evolution of the one-particle propagator to extremely high orders is applied here for numerically studying the thermodynamical and dynamical…
In this review, I discuss some highlights of recent research on molecular gas in galaxies; large-scale CO maps of nearby galaxies are being made, which extend our knowledge on global properties, radial gradients, and spiral structure of the…
In this work, we present a proof-of-concept investigation of non-equilibrium chemical reaction dynamics at a molecule-electrode interface, driven out of equilibrium by an applied votage bias and mediated by a confined, enhanced vacuum…
The physical understanding of a method of detecting mammalian cancer via vocalization during a normal echo-Doppler test is provided. The backscattered ultrasound frequency in the case of a vocal humming resonating in the chest wall is…
Understanding and controlling interactions of ultracold molecules is a cornerstone of quantum chemistry. While the laboratory creation of degenerate molecular gases comprised of bosonic atoms has unlocked powerful new platforms for quantum…
The paper is devoted to the elastostatic calibration of industrial robots, which is used for precise machining of large-dimensional parts made of composite materials. In this technological process, the interaction between the robot and the…