Related papers: Interpreting NMR dynamic parameters via the separa…
In most cases the ultrafast dynamics of resonantly excited molecules are considered, and almost always computed in the molecular frame, while experiments are carried out in the laboratory frame. Here we provide a formalism in terms of a lab…
High-fidelity personalized human musculoskeletal models are crucial for simulating realistic behavior of physically coupled human-robot interactive systems and verifying their safety-critical applications in simulations before actual…
The dynamical description of correlated nuclear motion is based on a set of coupled equations of motion for the one-body density matrix $\rho (11';t)$ and the two-body correlation function $c_2(12,1'2';t)$, which is obtained from the…
The object of this laboratory work: to explore dependence mass point oscillatory motion parameters in the following cases: - without resistance (free oscillations); - the resistance force is proportional to the velocity vector; - the…
The objective of this paper is to provide a temporal dynamic model for resting state functional Magnetic Resonance Imaging (fMRI) trajectory to predict future brain images based on the given sequence. To this end, we came up with the model…
The correlation dimension, that is, the dimension obtained by computing the correlation function of pairs of points of a trajectory in phase space, is a numerical technique introduced in the field of nonlinear dynamics in order to compute…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
Distance measurements via the dipolar interaction are fundamental to the application of nuclear magnetic resonance (NMR) to molecular structure determination, but they only provide information on the absolute distance $r$ and polar angle…
Within a nonperturbative dynamical two-body approach - based on coupled equations of motion for the one-body density matrix and the two-body correlation function - we study the distribution of occupation numbers in a correlated system close…
NMR imaging without any radio-frequency magnetic field is explained by a quantum treatment of independent spin~$\tfrac 12$. The total magnetization is determined by means of their individual wave function. The theoretical treatment, based…
Reaction rate equations are ordinary differential equations that are frequently used to describe deterministic chemical kinetics at the macroscopic scale. At the microscopic scale, the chemical kinetics is stochastic and can be captured by…
Nucleon momentum distributions (NMDs) reveal essential information about Fermi motion and short-range correlations (SRCs). In extracting NMDs from inclusive electron scattering data, theoretical analyses, such as the scaling analysis, are…
Proteins are made of atoms constantly fluctuating, but can occasionally undergo large-scale changes. Such transitions are of biological interest, linking the structure of a protein to its function with a cell. Atomic-level simulations, such…
Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…
In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…
Time dependent signals in experimental techniques such as Nuclear Magnetic Resonance (NMR) and Muon Spin Relaxation (muSR) are often the result of an ensemble average over many microscopical dynamical processes. While there are a number of…
Nonlinear dynamical systems with regime transitions are typically described by ordinary differential equations with jumping parameters parameters. Traditional methods often treat change-point detection and parameter estimation as separate…
Human movement prediction is difficult as humans naturally exhibit complex behaviors that can change drastically from one environment to the next. In order to alleviate this issue, we propose a prediction framework that decouples short-term…
Magnetic nanoparticles (MNPs) have been extensively used as contrasts and tracers for bioimaging, heating sources for tumor therapy, carriers for controlled drug delivery, and labels for magnetic immunoassays. Here, we describe a MNP…