Related papers: Interpreting NMR dynamic parameters via the separa…
Nuclear magnetic resonance (NMR) schemes can be applied to micron-, and nanometer-sized samples by the aid of quantum sensors such as nitrogen-vacancy (NV) color centers in diamond. These minute devices allow for magnetometry of nuclear…
Nuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures remains challenging due to the complexity of spectral data…
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…
Recurrent Neural Networks (RNNs) are widely used for modelling neural activity, yet the mathematical interplay of core procedures is used to analyze them (temporal rescaling, discretization, and linearization) remain uncharacterized. This…
Nuclear magnetic resonance (NMR) is a powerful tool for applications ranging from chemical analysis to quantum information processing. Achieving optical initialization and detection of molecular nuclear spins promises new opportunities -…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
In this contribution, we compute the $^1$H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information from Coupled Cluster Molecular Dynamics (CCMD) trajectories…
Complex systems are often characterized by the interplay of multiple interconnected dynamical processes operating across a range of temporal scales. This phenomenon is widespread in both biological and artificial scenarios, making it…
Nuclear magnetic resonance relaxometry represents a powerful tool for extracting dynamic information. Yet, obtaining links to molecular motion is challenging for many ions that relax through the quadrupolar mechanism, which is mediated by…
Parameter estimation in structural dynamics generally involves inferring the values of physical, geometric, or even customized parameters based on first principles or expert knowledge, which is challenging for complex structural systems. In…
Motion of active particles, such as catalytic micro- and nano-motors, is usually characterized via either dynamic light scattering or optical microscopy. In both cases, speed of particles is obtained from the calculus of the mean square…
Significant challenges exist in efficient data analysis of most advanced experimental and observational techniques because the collected signals often include unwanted contributions--such as background and signal distortions--that can…
In many biological systems, the movement of individual agents is commonly characterized as having multiple qualitatively distinct behaviors that arise from various biophysical states. This is true for vesicles in intracellular transport,…
This paper introduces coordinate-independent methods for analysing multiscale dynamical systems using numerical techniques based on the transfer operator and its adjoint. In particular, we present a method for testing whether an arbitrary…
Magnetic Resonance Fingerprinting (MRF) enables the simultaneous quantification of multiple properties of biological tissues. It relies on a pseudo-random acquisition and the matching of acquired signal evolutions to a precomputed…
Purpose: We study the relationship between surgical gestures and motion primitives in dry-lab surgical exercises towards a deeper understanding of surgical activity at fine-grained levels and interpretable feedback in skill assessment.…
Molecular dynamics simulations provide detailed trajectories at the atomic level, but extracting interpretable and robust insights from these high-dimensional data remains challenging. In practice, analyses typically rely on a single…
A key ingredient to achieving intelligent behavior is physical understanding that equips robots with the ability to reason about the effects of their actions in a dynamic environment. Several methods have been proposed to learn dynamics…
Modelling the diffusion-relaxation magnetic resonance (MR) signal obtained from multi-parametric sequences has recently gained immense interest in the community due to new techniques significantly reducing data acquisition time. A preferred…
The dependence of the radiative emission and the non-radiative (energy transfer to the metal) relaxation rates of a molecule near a small metal particle on the molecule-to-particle distance and on the molecular orientation is calculated…