相关论文: Modeling of disordered materials: radial distribut…

Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…

Conformational dynamics is crucial for ribonucleic acid (RNA) function. Techniques such as nuclear magnetic resonance, cryo-electron microscopy, small- and wide-angle X-ray scattering, chemical probing, single-molecule F\"orster resonance…

Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…

We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that…

The phenomena of radial and axial segregation in a horizontal rotating cylinder containing a mixture of granular particles of two different species have been modeled using discrete particle simulation. Space-time plots and detailed imagery…

We present a nonparametric Bayesian framework to infer radial distribution functions from experimental scattering measurements with uncertainty quantification using non-stationary Gaussian processes. The Gaussian process prior mean and…

Denoising diffusion models have emerged as the go-to generative framework for solving inverse problems in imaging. A critical concern regarding these models is their performance on out-of-distribution tasks, which remains an under-explored…

Creating plausible surfaces is an essential component in achieving a high degree of realism in rendering. To relieve artists, who create these surfaces in a time-consuming, manual process, automated retrieval of the spatially-varying…

In this paper we demonstrate robust estimation of the model parameters of a fully-linear data-driven BRDF model from a reflectance map under known natural lighting. To regularize the estimation of the model parameters, we leverage the…

The present study focuses on the optical properties of functionalized surfaces and how the surface geometry impacts them. Physical measurements of reflected light are required to understand the visual aspect of such surfaces. Bidirectional…

In this paper, we first propose a novel method for transferring material transformations across different scenes. Building on disentangled Neural Radiance Field (NeRF) representations, our approach learns to map Bidirectional Reflectance…

The Frequency Response Functions (FRFs) are the most widely used functions to characterise the dynamic behaviour of structures. The natural frequencies and damping behaviour can be easily and quickly detected from a Bode diagram. The modal…

We propose a new adequacy test and a graphical evaluation tool for nonlinear dynamic models. The proposed techniques can be applied in any setup where parametric conditional distribution of the data is specified, in particular to models…

Broadband ferromagnetic resonance (bbFMR) spectroscopy is an established experimental tool to quantify magnetic properties. Due to frequency-dependent transmission of the microwave setup, bbFMR measurements in the frequency domain require a…

To accurately reproduce measurements from the real world, simulators need to have an adequate model of the physical system and require the parameters of the model be identified. We address the latter problem of estimating parameters through…

Metallic materials such as brass, copper, and aluminum are used in numerous applications, including industrial manufacturing. The vibration characteristics of these objects are unique and can be used to identify these objects from a…

We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…

Vibrational resonance focuses on the resonance behavior of a nonlinear system when it is subjected to both a weak low-frequency characteristic signal and a high-frequency auxiliary signal. A traditional Duffing system has a fixed natural…

Discrete particle simulation methods have been used to study axial segregation in a horizontal rotating cylinder that is partially filled with a mixture of two different kinds of granular particles. Under suitable conditions segregation was…

Accurately evaluating the quality of bidirectional reflectance distribution function (BRDF) models is essential for photo-realistic rendering. Traditional BRDF-space metrics often employ numerical error measures that fail to capture…