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The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…
Diffusion coefficients are essential microphysics input for modeling white dwarf evolution, as they impact phase separation at crystallization and sedimentary heat sources. Present schemes for computing diffusion coefficients are accurate…
A model for diffusion in liquids that couples the dynamics of tracer particles to a fluctuating Stokes equation for the fluid is investigated in the limit of large Schmidt number. In this limit, the concentration of tracers is shown to…
Fine-tuning flow matching models is a central challenge in settings with limited data, evolving distributions, or strict efficiency demands, where unconstrained fine-tuning can erode the accuracy and efficiency gains learned during…
The recently published DeePMD model (https://github.com/deepmodeling/deepmd-kit), based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first principle molecular…
We have developed a microfluidic tool to measure the diffusion coefficient $D$ of solutes in an aqueous solution, by following the temporal relaxation of an initially steep concentration gradient in a microchannel. Our chip exploits…
Nonadiabatic molecular dynamics occur in a wide range of chemical reactions and femtochemistry experiments involving electronically excited states. These dynamics are hard to treat numerically as the system's complexity increases and it is…
In this Letter, we present a new experimental approach to investigate the effective temperature concept as a generalization of the fluctuation-dissipation theorem (FDT) for nonequilibrium systems. Simultaneous measurements of diffusion…
Denoising Diffusion models have demonstrated their proficiency for generative sampling. However, generating good samples often requires many iterations. Consequently, techniques such as binary time-distillation (BTD) have been proposed to…
Direct blast is a strong interference in bistatic sonar and difficult to suppress due to multipath propagation for blasts and signals. A generalized likelihood ratio test (GLRT) based detection scheme in the frequency domain of the received…
This paper studies the distributed state estimation problem for a class of discrete-time stochastic systems with nonlinear uncertain dynamics over time-varying topologies of sensor networks. An extended state vector consisting of the…
Recent advancements in diffusion models, particularly the architectural transformation from UNet-based models to Diffusion Transformers (DiTs), significantly improve the quality and scalability of image and video generation. However,…
This paper provides a semiparametric model of estimating states of the volatility defined as the squared diffusion coefficient of a stochastic differential equation. Without assuming any functional form of the volatility function, we…
GTPase molecules are important regulators in cells that continuously run through an activation/deactivation and membrane-attachment/membrane-detachment cycle. Activated GTPase is able to localize in parts of the membranes and to induce cell…
Grazing incidence X-ray diffraction (GIXD) is widely used for the structural characterization of thin films, particularly for analyzing phase composition and the orientation distribution of crystallites. While various tools exist for…
Grazing incidence fast atom diffraction (GIFAD, or FAD) has developed as a surface sensitive technique. GIFAD is less sensitive to thermal decoherence but more demanding in terms of surface coherence, the mean distance between defects. Such…
In a relativistic context, the main purpose of Extended Irreversible Thermodynamics (EIT) is to generalize the principles of non-equilibrium thermodynamics to the domain of fluid dynamics. In particular, the theory aims at modelling any…
The chronoamperometric measurements performed with rotating ring-disc electrode become a one of the standard techniques for the diffusion coefficient determination. However, the theoretical estimation of the transit time on which the…
In many quantum architectures the solid-state qubits, such as quantum dots or color centers, are interfaced via emitted photons. However, the frequency of photons emitted by solid-state systems exhibits slow uncontrollable fluctuations over…
Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited…