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Although coarse-grained models have been widely used to explain exotic phenomena in complex fluids, such as droplet formation in living cells, these conventional approaches often fail to capture the intricate microscopic degrees of freedom…
Self-propulsion (SP) is a main feature of active particles (AP), such as bacteria or biological micromotors, distinguishing them from passive colloids. A renowned consequence of SP is accumulation at static interfaces, even in the absence…
In this work, we use a combination of formal upscaling and data-driven machine learning for explicitly closing a nonlinear transport and reaction process in a multiscale tissue. The classical effectiveness factor model is used to formulate…
Many event sequence data exhibit mutually exciting or inhibiting patterns. Reliable detection of such temporal dependency is crucial for scientific investigation. The de facto model is the Multivariate Hawkes Process (MHP), whose impact…
In this report a lumped transfer function model for High Pressure Natural Gas Pipelines is derived. Starting with a partial nonlinear differential equation (PDE) model a high order continuous state space (SS) linear model is obtained using…
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…
We characterize the particle transport, particle loss, and nonequilibrium steady states in a dissipative one-dimensional lattice connected to reservoirs at both ends. The free-fermion reservoirs are fixed at different chemical potentials,…
The transport of nanoparticles (NPs) in polymer networks, as a typical simplified model describing various structures in living systems, is profoundly important in biomedical engineering and nanotechnology. Predicting the effective…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
We introduce a new formulation of the Hidden Parameter Markov Decision Process (HiP-MDP), a framework for modeling families of related tasks using low-dimensional latent embeddings. Our new framework correctly models the joint uncertainty…
The transport of biomolecules, drugs, or reactants encapsulated inside stimuli-responsive polymer networks in aqueous media is fundamental for many material and environmental science applications, including drug delivery, biosensing,…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
Multimodal features play a key role in wearable sensor-based human activity recognition (HAR). Selecting the most salient features adaptively is a promising way to maximize the effectiveness of multimodal sensor data. In this regard, we…
Most single-molecule studies derive the kinetic rates of native, intermediate, and unfolded states from equilibrium hopping experiments. Here, we apply Kramers kinetic diffusive model to derive the force-dependent kinetic rates of…
We introduce a model for active transport on inhomogeneous networks embedded in a diffusive environment and investigate the formation of particle clusters. In the presence of a hard-core interaction, cluster sizes exhibit an algebraically…
The complexity of the topological and combinatorial configuration space of MXenes can give rise to gigantic design challenges that cannot be addressed through traditional experimental or routine theoretical approaches. To this end, we…
In this work we propose an energy functional along the lines of Modern Hopfield Networks (MNH), the stationary points of which correspond to the attention due to Vaswani et al. [12], thus unifying both frameworks. The minima of this…
The Poisson-Nernst-Planck (PNP) diffusional model for the immittance or impedance spectroscopy response of an electrolytic cell in a finite-length situation is extended to a general framework. In this new formalism, the bulk behavior of the…
We develop an energy-space density matrix framework to investigate the interaction of extremely short optical pulses (ESPs) with transparent conducting oxides (TCOs). This approach captures not only electron populations, material…
The goal of this thesis is to obtain new exact results for models of active particles in one dimension, focusing on two different aspects: their behavior in the presence of long-range interactions and their first-passage properties. In the…